diff --git a/docs/CHANGES.md b/docs/CHANGES.md index 8329c85e677..2b8595ccae2 100644 --- a/docs/CHANGES.md +++ b/docs/CHANGES.md @@ -6,6 +6,54 @@ nav_order: 4 # Changelog +## v2025.2.18 + +1. **PR #4288**: `Dos.get_cbm_vbm` updates by @kavanase + - Improvements for determining VBM/CBM eigenvalues from a DOS object to match expected values for `emmet-core` tests. + +2. **PR #4278**: [Breaking] Fix valence electron configuration parsing by @DanielYang59 + - Addresses valence electron configuration parsing issue in `PotcarSingle.electron_configuration`, resolving #4269. + +3. **PR #4275**: Fix default `transformation_kwargs` in `MagneticStructureEnumerator` by @DanielYang59 + - Corrects default `transformation_kwargs` to close #4184, with additional comment and type cleanup. + +4. **PR #4274**: Move `occ_tol` to init in `OrderDisorderedStructureTransformation` by @Tinaatucsd + - Resolved incompatibility with `StandardTransmuter` by moving `occ_tol` to class initialization. + +5. **PR #4276**: Fix timeout in `EnumlibAdaptor` by @DanielYang59 + - Adjusts timeout handling to fix #4185 with associated unit test corrections. + +6. **PR #4280**: Pre-commit autoupdate by @pre-commit-ci[bot] + - Updates multiple pre-commit configurations, including ruff-pre-commit and markdownlint-cli. + +7. **PR #4290**: Migrate type annotation tweaks from #4100 by @DanielYang59 + - Integrates type annotation improvements to aid review, addressing #4286. + +8. **PR #4291**: Remove deprecated memory units from `core` by @DanielYang59 + - Eliminates outdated memory units in `core` for clarity. + +9. **PR #4292**: Fix for `plotly` `PDPlotter`/`ChemicalPotentialDiagram.get_plot()` by @kavanase + - Resolves deprecated `titlefont` issue in plotly v6, updating dependency requirements. + +10. **PR #4283**: `Composition` support formula strings with curly brackets by @janosh + - Expands formula parsing to include curly brackets, with added tests for verification. + +11. **PR #4279**: Fix P1 SymmOp string for `CifParser.get_symops` by @DanielYang59 + - Corrects SymmOp string to close #4230, supplemented by a unit test. + +12. **PR #4265**: Clarify return type for `core.Composition.reduced_composition` by @DanielYang59 + - Refines return types and cleans up types in `core.Composition`. + +13. **PR #4268**: Add `Structure.get_symmetry_dataset` method by @janosh + - Introduces convenience method for `moyopy` symmetry analysis with a new optional dependency set. + +14. **PR #4271**: Add missing parenthesis to `BoltztrapAnalyzer.get_extreme.is_isotropic` by @DanielYang59 + - Minor syntax fix and cleanup for the method, resolving #4165. + +15. **PR #4270**: Add `seed: int = 0` parameter to `Structure.perturb()` by @janosh + +16. New NEBSet and CINEBSet for NEB calculations. These replace the old MITNEBSet. @shyuep + ## v2025.1.24 1. **PR #4159 by @DanielYang59** diff --git a/docs/modules.html b/docs/modules.html index 03de6966164..bb3c668544a 100644 --- a/docs/modules.html +++ b/docs/modules.html @@ -1,26 +1,24 @@ + + - pymatgen — pymatgen 2025.1.23 documentation + pymatgen — pymatgen 2025.1.24 documentation - + - - - - - - - - + + + + + + @@ -37,9 +35,6 @@ -
- 2025.1.23 -
@@ -2793,6 +2788,7 @@

pymatgen
  • IStructure.get_sorted_structure()
  • IStructure.get_space_group_info()
  • IStructure.get_symmetric_neighbor_list()
    • +
  • IStructure.get_symmetry_dataset()
  • IStructure.interpolate()
  • IStructure.is_3d_periodic
  • IStructure.lattice
    • @@ -4252,6 +4248,7 @@

    pymatgen
  • pymatgen.io.vasp.sets module
    • BadInputSetWarning
      • +
    • CINEBSet
    • DictSet
    • LobsterSet
    • MITMDSet
      • @@ -4279,6 +4276,7 @@

      pymatgen
    • MVLScanRelaxSet
    • MVLSlabSet
    • MatPESStaticSet
      • +
    • NEBSet
    • VaspInputGenerator
    • VaspInputSet
    • auto_kspacing()
      • diff --git a/docs/pymatgen.alchemy.html b/docs/pymatgen.alchemy.html index efe5c412ce4..f681197b276 100644 --- a/docs/pymatgen.alchemy.html +++ b/docs/pymatgen.alchemy.html @@ -1,25 +1,23 @@ + + - pymatgen.alchemy package — pymatgen 2025.1.23 documentation + pymatgen.alchemy package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
      - 2025.1.23 -
      @@ -175,13 +170,13 @@

      Submodules
      -class AbstractStructureFilter[source]
      +class AbstractStructureFilter[source]

      Bases: MSONable, ABC

      Structures that return True when passed to the test() method are retained during transmutation. Those that return False are removed.

      -abstract test(structure: Structure)[source]
      +abstract test(structure: Structure)[source]

      Structures that return true are kept in the Transmuter object during filtering.

      Parameters:
      @@ -200,7 +195,7 @@

      Submodules
      -class ChargeBalanceFilter[source]
      +class ChargeBalanceFilter[source]

      Bases: AbstractStructureFilter

      This filter removes structures that are not charge balanced from the transmuter. This only works if the structure is oxidation state @@ -209,7 +204,7 @@

      Submodules
      -test(structure: Structure)[source]
      +test(structure: Structure)[source]

      True if structure is neutral.

      @@ -217,7 +212,7 @@

      Submodules
      -class ContainsSpecieFilter(species, strict_compare=False, AND=True, exclude=False)[source]
      +class ContainsSpecieFilter(species, strict_compare=False, AND=True, exclude=False)[source]

      Bases: AbstractStructureFilter

      Filter for structures containing certain elements or species. By default compares by atomic number.

      @@ -235,13 +230,13 @@

      Submodules
      -as_dict() → dict[source]
      +as_dict() → dict[source]

      Get MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]
      Parameters:

      dct (dict) – Dict representation.

      @@ -254,7 +249,7 @@

      Submodules
      -test(structure: Structure)[source]
      +test(structure: Structure)[source]

      True if structure does not contain specified species.

      @@ -262,7 +257,7 @@

      Submodules
      -class RemoveDuplicatesFilter(structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]
      +class RemoveDuplicatesFilter(structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]

      Bases: AbstractStructureFilter

      This filter removes exact duplicate structures from the transmuter.

      Remove duplicate structures based on the structure matcher @@ -280,7 +275,7 @@

      Submodules
      -test(structure: Structure) → bool[source]
      +test(structure: Structure) → bool[source]
      Parameters:

      structure (Structure) – Input structure to test.

      @@ -298,7 +293,7 @@

      Submodules
      -class RemoveExistingFilter(existing_structures: list[Structure], structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]
      +class RemoveExistingFilter(existing_structures: list[Structure], structure_matcher: dict | StructureMatcher | None = None, symprec: float | None = None)[source]

      Bases: AbstractStructureFilter

      This filter removes structures existing in a given list from the transmuter.

      Remove existing structures based on the structure matcher @@ -317,13 +312,13 @@

      Submodules
      -as_dict()[source]
      +as_dict()[source]

      Get MSONable dict.

      -test(structure: Structure)[source]
      +test(structure: Structure)[source]

      True if structure is not in existing list.

      @@ -331,7 +326,7 @@

      Submodules
      -class SpecieProximityFilter(specie_and_min_dist_dict)[source]
      +class SpecieProximityFilter(specie_and_min_dist_dict)[source]

      Bases: AbstractStructureFilter

      This filter removes structures that have certain species that are too close together.

      @@ -346,13 +341,13 @@

      Submodules
      -as_dict()[source]
      +as_dict()[source]

      Get MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]
      Parameters:

      dct (dict) – Dict representation.

      @@ -365,7 +360,7 @@

      Submodules
      -test(structure: Structure)[source]
      +test(structure: Structure)[source]

      True if structure does not contain species within specified distances.

      @@ -373,7 +368,7 @@

      Submodules
      -class SpeciesMaxDistFilter(sp1, sp2, max_dist)[source]
      +class SpeciesMaxDistFilter(sp1, sp2, max_dist)[source]

      Bases: AbstractStructureFilter

      This filter removes structures that do have two particular species that are not nearest neighbors by a predefined max_dist. For instance, if you are @@ -393,7 +388,7 @@

      Submodules
      -test(structure: Structure)[source]
      +test(structure: Structure)[source]

      True if structure contains the two species but their distance is greater than max_dist.

      @@ -407,7 +402,7 @@

      Submodules
      -class TransformedStructure(structure: Structure, transformations: AbstractTransformation | Sequence[AbstractTransformation] | None = None, history: list[AbstractTransformation | dict[str, Any]] | None = None, other_parameters: dict[str, Any] | None = None)[source]
      +class TransformedStructure(structure: Structure, transformations: AbstractTransformation | Sequence[AbstractTransformation] | None = None, history: list[AbstractTransformation | dict[str, Any]] | None = None, other_parameters: dict[str, Any] | None = None)[source]

      Bases: MSONable

      Container for new structures that include history of transformations.

      Each transformed structure is made up of a sequence of structures with @@ -425,7 +420,7 @@

      Submodules
      -append_filter(structure_filter: AbstractStructureFilter) → None[source]
      +append_filter(structure_filter: AbstractStructureFilter) → None[source]

      Add a filter.

      Parameters:
      @@ -437,7 +432,7 @@

      Submodules
      -append_transformation(transformation, return_alternatives: bool = False, clear_redo: bool = True) → list[TransformedStructure] | None[source]
      +append_transformation(transformation, return_alternatives: bool = False, clear_redo: bool = True) → list[TransformedStructure] | None[source]

      Append a transformation to the TransformedStructure.

      Parameters:
      @@ -459,13 +454,13 @@

      Submodules
      -as_dict() → dict[str, Any][source]
      +as_dict() → dict[str, Any][source]

      Dict representation of the TransformedStructure.

      -extend_transformations(transformations: list[AbstractTransformation], return_alternatives: bool = False) → None[source]
      +extend_transformations(transformations: list[AbstractTransformation], return_alternatives: bool = False) → None[source]

      Extend a sequence of transformations to the TransformedStructure.

      Parameters:
      @@ -482,7 +477,7 @@

      Submodules
      -classmethod from_cif_str(cif_string: str, transformations: list[AbstractTransformation] | None = None, primitive: bool = True, occupancy_tolerance: float = 1.0) → Self[source]
      +classmethod from_cif_str(cif_string: str, transformations: list[AbstractTransformation] | None = None, primitive: bool = True, occupancy_tolerance: float = 1.0) → Self[source]

      Generate TransformedStructure from a CIF string.

      Parameters:
      @@ -510,13 +505,13 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Create a TransformedStructure from a dict.

      -classmethod from_poscar_str(poscar_string: str, transformations: list[AbstractTransformation] | None = None) → Self[source]
      +classmethod from_poscar_str(poscar_string: str, transformations: list[AbstractTransformation] | None = None) → Self[source]

      Generate TransformedStructure from a poscar string.

      Parameters:
      @@ -531,7 +526,7 @@

      Submodules
      -classmethod from_snl(snl: StructureNL) → Self[source]
      +classmethod from_snl(snl: StructureNL) → Self[source]

      Create TransformedStructure from SNL.

      Parameters:
      @@ -545,7 +540,7 @@

      Submodules
      -get_vasp_input(vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, **kwargs) → dict[str, Any][source]
      +get_vasp_input(vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, **kwargs) → dict[str, Any][source]

      Get VASP input as a dict of VASP objects.

      Parameters:
      @@ -560,7 +555,7 @@

      Submodules
      -redo_next_change() → None[source]
      +redo_next_change() → None[source]

      Redo the last undone change in the TransformedStructure.

      Raises:
      @@ -571,7 +566,7 @@

      Submodules
      -set_parameter(key: str, value: Any) → TransformedStructure[source]
      +set_parameter(key: str, value: Any) → TransformedStructure[source]

      Set a parameter.

      Parameters:
      @@ -588,14 +583,14 @@

      Submodules
      -property structures: list[Structure][source]
      +property structures: list[Structure][source]

      Copy of all structures in the TransformedStructure. A structure is stored after every single transformation.

      -to_snl(authors: list[str], **kwargs) → StructureNL[source]
      +to_snl(authors: list[str], **kwargs) → StructureNL[source]

      Generate a StructureNL from TransformedStructure.

      Parameters:
      @@ -615,7 +610,7 @@

      Submodules
      -undo_last_change() → None[source]
      +undo_last_change() → None[source]

      Undo the last change in the TransformedStructure.

      Raises:
      @@ -626,7 +621,7 @@

      Submodules
      -property was_modified: bool[source]
      +property was_modified: bool[source]

      Boolean describing whether the last transformation on the structure made any alterations to it one example of when this would return false is in the case of performing a substitution transformation on the @@ -635,7 +630,7 @@

      Submodules
      -write_vasp_input(vasp_input_set: type[~pymatgen.io.vasp.sets.VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, **kwargs) → None[source]
      +write_vasp_input(vasp_input_set: type[~pymatgen.io.vasp.sets.VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, **kwargs) → None[source]

      Write VASP input to an output_dir.

      Parameters:
      @@ -664,7 +659,7 @@

      Submodules
      -class CifTransmuter(cif_string, transformations=None, primitive=True, extend_collection=False)[source]
      +class CifTransmuter(cif_string, transformations=None, primitive=True, extend_collection=False)[source]

      Bases: StandardTransmuter

      Generate a Transmuter from a CIF string, possibly containing multiple structures.

      Generate a Transmuter from a CIF string, possibly @@ -685,7 +680,7 @@

      Submodules
      -classmethod from_filenames(filenames, transformations=None, primitive=True, extend_collection=False) → Self[source]
      +classmethod from_filenames(filenames, transformations=None, primitive=True, extend_collection=False) → Self[source]

      Generate a TransformedStructureCollection from a cif, possibly containing multiple structures.

      @@ -705,7 +700,7 @@

      Submodules
      -class PoscarTransmuter(poscar_string, transformations=None, extend_collection=False)[source]
      +class PoscarTransmuter(poscar_string, transformations=None, extend_collection=False)[source]

      Bases: StandardTransmuter

      Generate a transmuter from a sequence of POSCARs.

      @@ -721,7 +716,7 @@

      Submodules
      -classmethod from_filenames(poscar_filenames, transformations=None, extend_collection=False) → StandardTransmuter[source]
      +classmethod from_filenames(poscar_filenames, transformations=None, extend_collection=False) → StandardTransmuter[source]

      Convenient constructor to generates a POSCAR transmuter from a list of POSCAR filenames.

      @@ -740,13 +735,13 @@

      Submodules
      -class StandardTransmuter(transformed_structures: list[TransformedStructure], transformations=None, extend_collection: int = 0, ncores: int | None = None)[source]
      +class StandardTransmuter(transformed_structures: list[TransformedStructure], transformations=None, extend_collection: int = 0, ncores: int | None = None)[source]

      Bases: object

      An example of a Transmuter object, which performs a sequence of transformations on many structures to generate TransformedStructures.

      -transformed_structures[source]
      +transformed_structures[source]

      All transformed structures.

      Type:
      @@ -776,7 +771,7 @@

      Submodules
      -add_tags(tags)[source]
      +add_tags(tags)[source]

      Add tags for the structures generated by the transmuter.

      Parameters:
      @@ -788,7 +783,7 @@

      Submodules
      -append_transformation(transformation, extend_collection=False, clear_redo=True) → list[bool][source]
      +append_transformation(transformation, extend_collection=False, clear_redo=True) → list[bool][source]

      Append a transformation to all TransformedStructures.

      Parameters:
      @@ -818,7 +813,7 @@

      Submodules
      -append_transformed_structures(trafo_structs_or_transmuter)[source]
      +append_transformed_structures(trafo_structs_or_transmuter)[source]

      Overloaded to accept either a list of transformed structures or transmuter, it which case it appends the second transmuter’s structures.

      @@ -830,7 +825,7 @@

      Submodules
      -apply_filter(structure_filter: AbstractStructureFilter)[source]
      +apply_filter(structure_filter: AbstractStructureFilter)[source]

      Apply a structure_filter to the list of TransformedStructures in the transmuter.

      @@ -842,7 +837,7 @@

      Submodules
      -extend_transformations(transformations)[source]
      +extend_transformations(transformations)[source]

      Extend a sequence of transformations to the TransformedStructure.

      Parameters:
      @@ -853,7 +848,7 @@

      Submodules
      -classmethod from_structures(structures, transformations=None, extend_collection=0) → Self[source]
      +classmethod from_structures(structures, transformations=None, extend_collection=0) → Self[source]

      Alternative constructor from structures rather than TransformedStructures.

      @@ -876,7 +871,7 @@

      Submodules
      -redo_next_change() → None[source]
      +redo_next_change() → None[source]

      Redo the last undone transformation in the TransformedStructure.

      Raises:
      @@ -887,7 +882,7 @@

      Submodules
      -set_parameter(key, value)[source]
      +set_parameter(key, value)[source]

      Add parameters to the transmuter. Additional parameters are stored in the as_dict() output.

      @@ -902,7 +897,7 @@

      Submodules
      -undo_last_change() → None[source]
      +undo_last_change() → None[source]

      Undo the last transformation in the TransformedStructure.

      Raises:
      @@ -913,7 +908,7 @@

      Submodules
      -write_vasp_input(**kwargs)[source]
      +write_vasp_input(**kwargs)[source]

      Batch write vasp input for a sequence of transformed structures to output_dir, following the format output_dir/{formula}_{number}.

      @@ -927,7 +922,7 @@

      Submodules
      -batch_write_vasp_input(transformed_structures: Sequence[TransformedStructure], vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, subfolder: Callable[[TransformedStructure], str] | None = None, include_cif: bool = False, **kwargs)[source]
      +batch_write_vasp_input(transformed_structures: Sequence[TransformedStructure], vasp_input_set: type[VaspInputSet] = <class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: str = '.', create_directory: bool = True, subfolder: Callable[[TransformedStructure], str] | None = None, include_cif: bool = False, **kwargs)[source]

      Batch write vasp input for a sequence of transformed structures to output_dir, following the format output_dir/{group}/{formula}_{number}.

      diff --git a/docs/pymatgen.analysis.chemenv.connectivity.html b/docs/pymatgen.analysis.chemenv.connectivity.html index be1721b76d4..b48fbb39f5b 100644 --- a/docs/pymatgen.analysis.chemenv.connectivity.html +++ b/docs/pymatgen.analysis.chemenv.connectivity.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.chemenv.connectivity package — pymatgen 2025.1.23 documentation + pymatgen.analysis.chemenv.connectivity package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
      - 2025.1.23 -
      @@ -175,7 +170,7 @@

      Submodules
      -class ConnectedComponent(environments=None, links=None, environments_data=None, links_data=None, graph=None)[source]
      +class ConnectedComponent(environments=None, links=None, environments_data=None, links_data=None, graph=None)[source]

      Bases: MSONable

      Describe the connected components in a structure in terms of coordination environments.

      Constructor for the ConnectedComponent object.

      @@ -192,7 +187,7 @@

      Submodules
      -as_dict()[source]
      +as_dict()[source]

      Bson-serializable dict representation of the ConnectedComponent object.

      Returns:
      @@ -206,7 +201,7 @@

      Submodules
      -compute_periodicity(algorithm='all_simple_paths') → None[source]
      +compute_periodicity(algorithm='all_simple_paths') → None[source]
      Parameters:

      algorithm (str) – Algorithm to use to compute the periodicity vectors. Can be @@ -217,19 +212,19 @@

      Submodules
      -compute_periodicity_all_simple_paths_algorithm()[source]
      +compute_periodicity_all_simple_paths_algorithm()[source]

      Get the periodicity vectors of the connected component.

      -compute_periodicity_cycle_basis() → None[source]
      +compute_periodicity_cycle_basis() → None[source]

      Compute periodicity vectors of the connected component.

      -coordination_sequence(source_node, path_size=5, coordination='number', include_source=False)[source]
      +coordination_sequence(source_node, path_size=5, coordination='number', include_source=False)[source]

      Get the coordination sequence for a given node.

      Parameters:
      @@ -279,7 +274,7 @@

      Submodules
      -description(full=False)[source]
      +description(full=False)[source]
      Parameters:

      full (bool) – Whether to return a short or full description.

      @@ -295,7 +290,7 @@

      Submodules
      -elastic_centered_graph(start_node=None)[source]
      +elastic_centered_graph(start_node=None)[source]
      Parameters:

      start_node (Node, optional) – Node to start the elastic centering from. @@ -312,7 +307,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstructs the ConnectedComponent object from a dict representation of the ConnectedComponent object created using the as_dict method.

      @@ -330,7 +325,7 @@

      Submodules
      -classmethod from_graph(g) → Self[source]
      +classmethod from_graph(g) → Self[source]

      Constructor for the ConnectedComponent object from a graph of the connected component.

      Parameters:
      @@ -347,44 +342,44 @@

      Submodules
      -property graph[source]
      +property graph[source]

      The Networkx MultiGraph object of this connected component with environment as nodes and links between these nodes as edges with information about the image cell difference if any.

      -property is_0d: bool[source]
      +property is_0d: bool[source]

      Whether this connected component is 0-dimensional.

      -property is_1d: bool[source]
      +property is_1d: bool[source]

      Whether this connected component is 1-dimensional.

      -property is_2d: bool[source]
      +property is_2d: bool[source]

      Whether this connected component is 2-dimensional.

      -property is_3d: bool[source]
      +property is_3d: bool[source]

      Whether this connected component is 3-dimensional.

      -property is_periodic: bool[source]
      +property is_periodic: bool[source]

      Whether this connected component is periodic.

      -make_supergraph(multiplicity)[source]
      +make_supergraph(multiplicity)[source]
      Parameters:

      multiplicity (int) – Multiplicity of the super graph.

      @@ -400,19 +395,19 @@

      Submodules
      -property periodicity[source]
      +property periodicity[source]

      Periodicity of this connected component.

      -property periodicity_vectors[source]
      +property periodicity_vectors[source]

      Periodicity vectors of this connected component.

      -show_graph(graph: MultiGraph | None = None, save_file: str | None = None, drawing_type: str = 'internal') → None[source]
      +show_graph(graph: MultiGraph | None = None, save_file: str | None = None, drawing_type: str = 'internal') → None[source]

      Displays the graph using the specified drawing type.

      Parameters:
      @@ -430,7 +425,7 @@

      Submodules
      -draw_network(env_graph, pos, ax, sg=None, periodicity_vectors=None)[source]
      +draw_network(env_graph, pos, ax, sg=None, periodicity_vectors=None)[source]

      Draw network of environments in a matplotlib figure axes.

      Parameters:
      @@ -447,7 +442,7 @@

      Submodules
      -make_supergraph(graph, multiplicity, periodicity_vectors)[source]
      +make_supergraph(graph, multiplicity, periodicity_vectors)[source]

      Make super graph from a graph of environments.

      Parameters:
      @@ -472,7 +467,7 @@

      Submodules
      -class ConnectivityFinder(multiple_environments_choice=None)[source]
      +class ConnectivityFinder(multiple_environments_choice=None)[source]

      Bases: object

      Main class used to find the structure connectivity of a structure.

      Constructor for the ConnectivityFinder.

      @@ -487,7 +482,7 @@

      Submodules
      -get_structure_connectivity(light_structure_environments)[source]
      +get_structure_connectivity(light_structure_environments)[source]

      Get the structure connectivity from the coordination environments provided as an input.

      @@ -506,7 +501,7 @@

      Submodules
      -setup_parameters(multiple_environments_choice)[source]
      +setup_parameters(multiple_environments_choice)[source]

      Setup of the parameters for the connectivity finder.

      @@ -518,7 +513,7 @@

      Submodules
      -class AbstractEnvironmentNode(central_site, i_central_site)[source]
      +class AbstractEnvironmentNode(central_site, i_central_site)[source]

      Bases: MSONable

      Abstract class used to define an environment as a node in a graph.

      Constructor for the AbstractEnvironmentNode object.

      @@ -533,104 +528,104 @@

      Submodules
      -ATOM = 6[source]
      +ATOM = 6[source]

      -CE_NNBCES_NBCES_LIGANDS = -1[source]
      +CE_NNBCES_NBCES_LIGANDS = -1[source]
      -COORDINATION_ENVIRONMENT = 0[source]
      +COORDINATION_ENVIRONMENT = 0[source]
      -DEFAULT_EXTENSIONS = (6, 0)[source]
      +DEFAULT_EXTENSIONS = (6, 0)[source]
      -LIGANDS_ARRANGEMENT = 4[source]
      +LIGANDS_ARRANGEMENT = 4[source]
      -NEIGHBORING_CES = 2[source]
      +NEIGHBORING_CES = 2[source]
      -NEIGHBORING_COORDINATION_ENVIRONMENTS = 2[source]
      +NEIGHBORING_COORDINATION_ENVIRONMENTS = 2[source]
      -NEIGHBORS_LIGANDS_ARRANGEMENT = 5[source]
      +NEIGHBORS_LIGANDS_ARRANGEMENT = 5[source]
      -NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE = 3[source]
      +NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE = 3[source]
      -NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT = 3[source]
      +NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT = 3[source]
      -NUMBER_OF_NEIGHBORING_CES = 1[source]
      +NUMBER_OF_NEIGHBORING_CES = 1[source]
      -NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS = 1[source]
      +NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS = 1[source]
      -property atom_symbol[source]
      +property atom_symbol[source]

      Symbol of the atom on the central site.

      -property ce[source]
      +property ce[source]

      Coordination environment of this node.

      -property ce_symbol[source]
      +property ce_symbol[source]

      Coordination environment of this node.

      -abstract property coordination_environment[source]
      +abstract property coordination_environment[source]

      Coordination environment of this node.

      -everything_equal(other)[source]
      +everything_equal(other)[source]

      Check equality with respect to another AbstractEnvironmentNode using the index of the central site as well as the central site itself.

      -property isite[source]
      +property isite[source]

      Index of the central site.

      -property mp_symbol[source]
      +property mp_symbol[source]

      Coordination environment of this node.

      @@ -638,7 +633,7 @@

      Submodules
      -class EnvironmentNode(central_site, i_central_site, ce_symbol)[source]
      +class EnvironmentNode(central_site, i_central_site, ce_symbol)[source]

      Bases: AbstractEnvironmentNode

      Define an environment as a node in a graph.

      Constructor for the EnvironmentNode object.

      @@ -654,13 +649,13 @@

      Submodules
      -property coordination_environment[source]
      +property coordination_environment[source]

      Coordination environment of this node.

      -everything_equal(other)[source]
      +everything_equal(other)[source]

      Compare with another environment node.

      Returns:
      @@ -676,7 +671,7 @@

      Submodules
      -get_environment_node(central_site, i_central_site, ce_symbol)[source]
      +get_environment_node(central_site, i_central_site, ce_symbol)[source]

      Get the EnvironmentNode class or subclass for the given site and symbol.

      Parameters:
      @@ -698,7 +693,7 @@

      Submodules
      -class StructureConnectivity(light_structure_environment, connectivity_graph=None, environment_subgraphs=None)[source]
      +class StructureConnectivity(light_structure_environment, connectivity_graph=None, environment_subgraphs=None)[source]

      Bases: MSONable

      Main class containing the connectivity of a structure.

      Constructor for the StructureConnectivity object.

      @@ -719,7 +714,7 @@

      Submodules
      -add_bonds(isite, site_neighbors_set)[source]
      +add_bonds(isite, site_neighbors_set)[source]

      Add the bonds for a given site index to the structure connectivity graph.

      Parameters:
      @@ -733,19 +728,19 @@

      Submodules
      -add_sites()[source]
      +add_sites()[source]

      Add the sites in the structure connectivity graph.

      -as_dict()[source]
      +as_dict()[source]

      Convert to MSONable dict.

      -environment_subgraph(environments_symbols=None, only_atoms=None)[source]
      +environment_subgraph(environments_symbols=None, only_atoms=None)[source]
      Parameters:
        @@ -764,7 +759,7 @@

        Submodules
        -classmethod from_dict(dct: dict) → Self[source]
        +classmethod from_dict(dct: dict) → Self[source]
        Parameters:

        dct (dict)

        @@ -777,33 +772,33 @@

        Submodules
        -get_connected_components(environments_symbols=None, only_atoms=None)[source]
        +get_connected_components(environments_symbols=None, only_atoms=None)[source]

        +print_links() → None[source]

        Print all links in the graph.

        -setup_atom_environment_subgraph(atom_environment)[source]
        +setup_atom_environment_subgraph(atom_environment)[source]
        -setup_atom_environments_subgraph(atoms_environments)[source]
        +setup_atom_environments_subgraph(atoms_environments)[source]
        -setup_connectivity_description()[source]
        +setup_connectivity_description()[source]
        -setup_environment_subgraph(environments_symbols, only_atoms=None)[source]
        +setup_environment_subgraph(environments_symbols, only_atoms=None)[source]

        Set up the graph for predefined environments and optionally atoms.

        Parameters:
        @@ -817,14 +812,14 @@

        Submodules
        -setup_environments_subgraph(environments_symbols)[source]
        +setup_environments_subgraph(environments_symbols)[source]

        -get_delta_image(isite1, isite2, data1, data2)[source]
        +get_delta_image(isite1, isite2, data1, data2)[source]

        Helper method to get the delta image between one environment and another from the ligand’s delta images.

        diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html b/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html index 3e20c19b4fb..a0a6fae0b41 100644 --- a/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html +++ b/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files package — pymatgen 2025.1.23 documentation + pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
        - 2025.1.23 -
        diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.html b/docs/pymatgen.analysis.chemenv.coordination_environments.html index 1fe2b638cc1..75eb16466a7 100644 --- a/docs/pymatgen.analysis.chemenv.coordination_environments.html +++ b/docs/pymatgen.analysis.chemenv.coordination_environments.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.chemenv.coordination_environments package — pymatgen 2025.1.23 documentation + pymatgen.analysis.chemenv.coordination_environments package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
        - 2025.1.23 -
        @@ -557,7 +552,7 @@

        Submodules
        -class AbstractChemenvStrategy(structure_environments=None, symmetry_measure_type='csm_wcs_ctwcc')[source]
        +class AbstractChemenvStrategy(structure_environments=None, symmetry_measure_type='csm_wcs_ctwcc')[source]

        Bases: MSONable, ABC

        Base class to define a Chemenv strategy for the neighbors and coordination environment to be applied to a StructureEnvironments object.

        @@ -570,32 +565,32 @@

        Submodules
        -AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]
        +AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]

      -DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
      +DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
      -STRATEGY_DESCRIPTION: str | None = None[source]
      +STRATEGY_DESCRIPTION: str | None = None[source]
      -STRATEGY_INFO_FIELDS: ClassVar[list] = [][source]
      +STRATEGY_INFO_FIELDS: ClassVar[list] = [][source]
      -STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {}[source]
      +STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {}[source]
      -abstract as_dict()[source]
      +abstract as_dict()[source]

      Bson-serializable dict representation of the SimplestChemenvStrategy object.

      Returns:
      @@ -606,7 +601,7 @@

      Submodules
      -equivalent_site_index_and_transform(psite)[source]
      +equivalent_site_index_and_transform(psite)[source]

      Get the equivalent site and corresponding symmetry+translation transformations.

      Parameters:
      @@ -620,7 +615,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the SimpleAbundanceChemenvStrategy object created using the as_dict method.

      @@ -635,7 +630,7 @@

      Submodules
      -get_site_ce_fractions_and_neighbors(site, full_ce_info=False, strategy_info=False)[source]
      +get_site_ce_fractions_and_neighbors(site, full_ce_info=False, strategy_info=False)[source]

      Applies the strategy to the structure_environments object in order to get coordination environments, their fraction, csm, geometry_info, and neighbors.

      @@ -651,7 +646,7 @@

      Submodules
      -abstract get_site_coordination_environment(site)[source]
      +abstract get_site_coordination_environment(site)[source]

      Applies the strategy to the structure_environments object in order to define the coordination environment of a given site.

      @@ -667,7 +662,7 @@

      Submodules
      -abstract get_site_coordination_environments(site)[source]
      +abstract get_site_coordination_environments(site)[source]

      Applies the strategy to the structure_environments object in order to define the coordination environment of a given site.

      @@ -683,7 +678,7 @@

      Submodules
      -abstract get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]
      +abstract get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]

      Applies the strategy to the structure_environments object in order to define the coordination environment of a given site.

      @@ -699,7 +694,7 @@

      Submodules
      -abstract get_site_neighbors(site)[source]
      +abstract get_site_neighbors(site)[source]

      Applies the strategy to the structure_environments object in order to get the neighbors of a given site.

      Parameters:
      @@ -718,13 +713,13 @@

      Submodules
      -prepare_symmetries()[source]
      +prepare_symmetries()[source]

      Prepare the symmetries for the structure contained in the structure environments.

      -set_option(option_name, option_value)[source]
      +set_option(option_name, option_value)[source]

      Set up a given option for this strategy.

      Parameters:
      @@ -738,7 +733,7 @@

      Submodules
      -set_structure_environments(structure_environments)[source]
      +set_structure_environments(structure_environments)[source]

      Set the structure environments to this strategy.

      Parameters:
      @@ -749,7 +744,7 @@

      Submodules
      -setup_options(all_options_dict)[source]
      +setup_options(all_options_dict)[source]

      Set up options for this strategy based on a dict.

      Parameters:
      @@ -760,13 +755,13 @@

      Submodules
      -property symmetry_measure_type[source]
      +property symmetry_measure_type[source]

      Type of symmetry measure.

      -property uniquely_determines_coordination_environments[source]
      +property uniquely_determines_coordination_environments[source]

      True if the strategy leads to a unique coordination environment.

      @@ -774,29 +769,29 @@

      Submodules
      -class AdditionalConditionInt(integer)[source]
      +class AdditionalConditionInt(integer)[source]

      Bases: int, StrategyOption

      Integer representing an additional condition in a strategy.

      Special int representing additional conditions.

      -allowed_values: str | None = "Integer amongst :\n - 0 for 'No additional condition'\n - 1 for 'Only anion-cation bonds'\n - 2 for 'No element-element bonds (same elements)'\n - 3 for 'Only anion-cation bonds and no element-element bonds (same elements)'\n - 4 for 'Only element-oxygen bonds'\n"[source]
      +allowed_values: str | None = "Integer amongst :\n - 0 for 'No additional condition'\n - 1 for 'Only anion-cation bonds'\n - 2 for 'No element-element bonds (same elements)'\n - 3 for 'Only anion-cation bonds and no element-element bonds (same elements)'\n - 4 for 'Only element-oxygen bonds'\n"[source]
      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -description = 'Only element-oxygen bonds'[source]
      +description = 'Only element-oxygen bonds'[source]
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize additional condition from dict.

      Parameters:
      @@ -807,14 +802,14 @@

      Submodules
      -integer = 4[source]
      +integer = 4[source]

      -class AngleCutoffFloat(cutoff)[source]
      +class AngleCutoffFloat(cutoff)[source]

      Bases: float, StrategyOption

      Angle cutoff in a strategy.

      Special float that should be between 0 and 1.

      @@ -825,18 +820,18 @@

      Submodules
      -allowed_values: str | None = 'Real number between 0 and 1'[source]
      +allowed_values: str | None = 'Real number between 0 and 1'[source]

      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize angle cutoff from dict.

      Parameters:
      @@ -849,7 +844,7 @@

      Submodules
      -class AngleNbSetWeight(aa=1)[source]
      +class AngleNbSetWeight(aa=1)[source]

      Bases: NbSetWeight

      Weight of neighbors set based on the angle.

      Initialize AngleNbSetWeight estimator.

      @@ -860,12 +855,12 @@

      Submodules
      -SHORT_NAME = 'AngleWeight'[source]
      +SHORT_NAME = 'AngleWeight'[source]

      -static angle_sum(nb_set)[source]
      +static angle_sum(nb_set)[source]

      Sum of all angles in a neighbors set.

      Parameters:
      @@ -879,7 +874,7 @@

      Submodules
      -angle_sumn(nb_set)[source]
      +angle_sumn(nb_set)[source]

      Sum of all angles to a given power in a neighbors set.

      Parameters:
      @@ -893,19 +888,19 @@

      Submodules
      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Construct AngleNbSetWeight from dict representation.

      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -929,7 +924,7 @@

      Submodules
      -class AnglePlateauNbSetWeight(angle_function=None, weight_function=None)[source]
      +class AnglePlateauNbSetWeight(angle_function=None, weight_function=None)[source]

      Bases: NbSetWeight

      Weight of neighbors set based on the angle.

      Initialize AnglePlateauNbSetWeight.

      @@ -943,18 +938,18 @@

      Submodules
      -SHORT_NAME = 'AnglePlateauWeight'[source]
      +SHORT_NAME = 'AnglePlateauWeight'[source]

      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize from dict.

      Parameters:
      @@ -968,7 +963,7 @@

      Submodules
      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -992,7 +987,7 @@

      Submodules
      -class CNBiasNbSetWeight(cn_weights, initialization_options)[source]
      +class CNBiasNbSetWeight(cn_weights, initialization_options)[source]

      Bases: NbSetWeight

      Weight of neighbors set based on specific biases towards specific coordination numbers.

      Initialize CNBiasNbSetWeight.

      @@ -1006,18 +1001,18 @@

      Submodules
      -SHORT_NAME = 'CNBiasWeight'[source]
      +SHORT_NAME = 'CNBiasWeight'[source]

      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod explicit(cn_weights)[source]
      +classmethod explicit(cn_weights)[source]

      Initialize weights explicitly for each coordination.

      Parameters:
      @@ -1031,7 +1026,7 @@

      Submodules
      -classmethod from_description(dct: dict) → Self[source]
      +classmethod from_description(dct: dict) → Self[source]

      Initialize weights from description.

      Parameters:
      @@ -1045,7 +1040,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize from dict.

      Parameters:
      @@ -1059,7 +1054,7 @@

      Submodules
      -classmethod geometrically_equidistant(weight_cn1, weight_cn13)[source]
      +classmethod geometrically_equidistant(weight_cn1, weight_cn13)[source]

      Initialize geometrically equidistant weights for each coordination.

      Arge:

      weight_cn1: Weight of coordination 1. @@ -1075,7 +1070,7 @@

      Submodules
      -classmethod linearly_equidistant(weight_cn1, weight_cn13)[source]
      +classmethod linearly_equidistant(weight_cn1, weight_cn13)[source]

      Initialize linearly equidistant weights for each coordination.

      Parameters:
      @@ -1092,7 +1087,7 @@

      Submodules
      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -1116,7 +1111,7 @@

      Submodules
      -class CSMFloat(cutoff)[source]
      +class CSMFloat(cutoff)[source]

      Bases: float, StrategyOption

      Real number representing a Continuous Symmetry Measure.

      Special float that should be between 0 and 100.

      @@ -1127,18 +1122,18 @@

      Submodules
      -allowed_values: str | None = 'Real number between 0 and 100'[source]
      +allowed_values: str | None = 'Real number between 0 and 100'[source]

      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize CSM from dict.

      Parameters:
      @@ -1151,7 +1146,7 @@

      Submodules
      -class DeltaCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}, delta_cn_weight_estimators=None, symmetry_measure_type='csm_wcs_ctwcc')[source]
      +class DeltaCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}, delta_cn_weight_estimators=None, symmetry_measure_type='csm_wcs_ctwcc')[source]

      Bases: NbSetWeight

      Weight of neighbors set based on the differences of CSM.

      Initialize DeltaCSMNbSetWeight.

      @@ -1167,33 +1162,33 @@

      Submodules
      -DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}[source]
      +DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}[source]

      -DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
      +DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
      -DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}[source]
      +DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {'function': 'smootherstep', 'options': {'delta_csm_max': 3.0, 'delta_csm_min': 0.5}}[source]
      -SHORT_NAME = 'DeltaCSMWeight'[source]
      +SHORT_NAME = 'DeltaCSMWeight'[source]
      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod delta_cn_specifics(delta_csm_mins=None, delta_csm_maxs=None, function='smootherstep', symmetry_measure_type='csm_wcs_ctwcc', effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}})[source]
      +classmethod delta_cn_specifics(delta_csm_mins=None, delta_csm_maxs=None, function='smootherstep', symmetry_measure_type='csm_wcs_ctwcc', effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}})[source]

      Initialize DeltaCSMNbSetWeight from specific coordination number differences.

      Parameters:
      @@ -1213,7 +1208,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize from dict.

      Parameters:
      @@ -1227,7 +1222,7 @@

      Submodules
      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -1251,7 +1246,7 @@

      Submodules
      -class DeltaDistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]
      +class DeltaDistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]

      Bases: NbSetWeight

      Weight of neighbors set based on the difference of distances.

      Initialize DeltaDistanceNbSetWeight.

      @@ -1265,18 +1260,18 @@

      Submodules
      -SHORT_NAME = 'DeltaDistanceNbSetWeight'[source]
      +SHORT_NAME = 'DeltaDistanceNbSetWeight'[source]

      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize from dict.

      Parameters:
      @@ -1290,7 +1285,7 @@

      Submodules
      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -1314,7 +1309,7 @@

      Submodules
      -class DistanceAngleAreaNbSetWeight(weight_type='has_intersection', surface_definition={'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}, nb_sets_from_hints='fallback_to_source', other_nb_sets='0_weight', additional_condition=1, smoothstep_distance=None, smoothstep_angle=None)[source]
      +class DistanceAngleAreaNbSetWeight(weight_type='has_intersection', surface_definition={'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}, nb_sets_from_hints='fallback_to_source', other_nb_sets='0_weight', additional_condition=1, smoothstep_distance=None, smoothstep_angle=None)[source]

      Bases: NbSetWeight

      Weight of neighbors set based on the area in the distance-angle space.

      Initialize CNBiasNbSetWeight.

      @@ -1333,28 +1328,28 @@

      Submodules
      -AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]
      +AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]

      -DEFAULT_SURFACE_DEFINITION: ClassVar = {'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}[source]
      +DEFAULT_SURFACE_DEFINITION: ClassVar = {'angle_bounds': {'lower': 0.1, 'upper': 0.8}, 'distance_bounds': {'lower': 1.2, 'upper': 1.8}, 'type': 'standard_elliptic'}[source]
      -SHORT_NAME = 'DistAngleAreaWeight'[source]
      +SHORT_NAME = 'DistAngleAreaWeight'[source]
      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize from dict.

      Parameters:
      @@ -1368,7 +1363,7 @@

      Submodules
      -rectangle_crosses_area(d1, d2, a1, a2)[source]
      +rectangle_crosses_area(d1, d2, a1, a2)[source]

      Whether a given rectangle crosses the area defined by the upper and lower curves.

      Parameters:
      @@ -1384,7 +1379,7 @@

      Submodules
      -w_area_has_intersection(nb_set, structure_environments, cn_map, additional_info)[source]
      +w_area_has_intersection(nb_set, structure_environments, cn_map, additional_info)[source]

      Get intersection of the neighbors set area with the surface.

      Parameters:
      @@ -1403,7 +1398,7 @@

      Submodules
      -w_area_intersection_nbsfh_fbs_onb0(nb_set, structure_environments, cn_map, additional_info)[source]
      +w_area_intersection_nbsfh_fbs_onb0(nb_set, structure_environments, cn_map, additional_info)[source]

      Get intersection of the neighbors set area with the surface.

      Parameters:
      @@ -1422,7 +1417,7 @@

      Submodules
      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -1446,7 +1441,7 @@

      Submodules
      -class DistanceCutoffFloat(cutoff)[source]
      +class DistanceCutoffFloat(cutoff)[source]

      Bases: float, StrategyOption

      Distance cutoff in a strategy.

      Special float that should be between 1 and infinity.

      @@ -1457,18 +1452,18 @@

      Submodules
      -allowed_values: str | None = 'Real number between 1 and +infinity'[source]
      +allowed_values: str | None = 'Real number between 1 and +infinity'[source]

      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize distance cutoff from dict.

      Parameters:
      @@ -1481,7 +1476,7 @@

      Submodules
      -class DistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]
      +class DistanceNbSetWeight(weight_function=None, nbs_source='voronoi')[source]

      Bases: NbSetWeight

      Weight of neighbors set based on the distance.

      Initialize DistanceNbSetWeight.

      @@ -1495,18 +1490,18 @@

      Submodules
      -SHORT_NAME = 'DistanceNbSetWeight'[source]
      +SHORT_NAME = 'DistanceNbSetWeight'[source]

      -as_dict()[source]
      +as_dict()[source]

      MSOnable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize from dict.

      Parameters:
      @@ -1520,7 +1515,7 @@

      Submodules
      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -1544,7 +1539,7 @@

      Submodules
      -class DistancePlateauNbSetWeight(distance_function=None, weight_function=None)[source]
      +class DistancePlateauNbSetWeight(distance_function=None, weight_function=None)[source]

      Bases: NbSetWeight

      Weight of neighbors set based on the distance.

      Initialize DistancePlateauNbSetWeight.

      @@ -1558,18 +1553,18 @@

      Submodules
      -SHORT_NAME = 'DistancePlateauWeight'[source]
      +SHORT_NAME = 'DistancePlateauWeight'[source]

      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize from dict.

      Parameters:
      @@ -1583,7 +1578,7 @@

      Submodules
      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -1607,7 +1602,7 @@

      Submodules
      -class MultiWeightsChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', dist_ang_area_weight=None, self_csm_weight=None, delta_csm_weight=None, cn_bias_weight=None, angle_weight=None, normalized_angle_distance_weight=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]
      +class MultiWeightsChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', dist_ang_area_weight=None, self_csm_weight=None, delta_csm_weight=None, cn_bias_weight=None, angle_weight=None, normalized_angle_distance_weight=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]

      Bases: WeightedNbSetChemenvStrategy

      MultiWeightsChemenvStrategy.

      Constructor for the MultiWeightsChemenvStrategy.

      @@ -1619,17 +1614,17 @@

      Submodules
      -DEFAULT_CE_ESTIMATOR: ClassVar = {'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}}[source]
      +DEFAULT_CE_ESTIMATOR: ClassVar = {'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}}[source]

      -STRATEGY_DESCRIPTION: str | None = 'Multi Weights ChemenvStrategy'[source]
      +STRATEGY_DESCRIPTION: str | None = 'Multi Weights ChemenvStrategy'[source]
      -as_dict()[source]
      +as_dict()[source]
      Returns:

      Bson-serializable dict representation of the MultiWeightsChemenvStrategy object.

      @@ -1639,7 +1634,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstructs the MultiWeightsChemenvStrategy object from a dict representation of the MultipleAbundanceChemenvStrategy object created using the as_dict method.

      @@ -1654,13 +1649,13 @@

      Submodules
      -classmethod stats_article_weights_parameters()[source]
      +classmethod stats_article_weights_parameters()[source]

      Initialize strategy used in the statistics article.

      -property uniquely_determines_coordination_environments[source]
      +property uniquely_determines_coordination_environments[source]

      Whether this strategy uniquely determines coordination environments.

      @@ -1668,18 +1663,18 @@

      Submodules
      -class NbSetWeight[source]
      +class NbSetWeight[source]

      Bases: MSONable, ABC

      Abstract base class for neighbor set weight estimations.

      -abstract as_dict()[source]
      +abstract as_dict()[source]

      A JSON-serializable dict representation of this neighbors set weight.

      -abstract weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +abstract weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -1703,7 +1698,7 @@

      Submodules
      -class NormalizedAngleDistanceNbSetWeight(average_type, aa, bb)[source]
      +class NormalizedAngleDistanceNbSetWeight(average_type, aa, bb)[source]

      Bases: NbSetWeight

      Weight of neighbors set based on the normalized angle/distance.

      Initialize NormalizedAngleDistanceNbSetWeight.

      @@ -1718,12 +1713,12 @@

      Submodules
      -SHORT_NAME = 'NormAngleDistWeight'[source]
      +SHORT_NAME = 'NormAngleDistWeight'[source]

      -static ang(nb_set)[source]
      +static ang(nb_set)[source]

      Angle weight.

      Parameters:
      @@ -1737,7 +1732,7 @@

      Submodules
      -static anginvdist(nb_set)[source]
      +static anginvdist(nb_set)[source]

      Angle/distance weight.

      Parameters:
      @@ -1751,7 +1746,7 @@

      Submodules
      -anginvndist(nb_set)[source]
      +anginvndist(nb_set)[source]

      Angle/power distance weight.

      Parameters:
      @@ -1765,7 +1760,7 @@

      Submodules
      -angn(nb_set)[source]
      +angn(nb_set)[source]

      Power angle weight.

      Parameters:
      @@ -1779,7 +1774,7 @@

      Submodules
      -angninvdist(nb_set)[source]
      +angninvdist(nb_set)[source]

      Power angle/distance weight.

      Parameters:
      @@ -1793,7 +1788,7 @@

      Submodules
      -angninvndist(nb_set)[source]
      +angninvndist(nb_set)[source]

      Power angle/power distance weight.

      Parameters:
      @@ -1807,13 +1802,13 @@

      Submodules
      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -static aweight(fda_list)[source]
      +static aweight(fda_list)[source]

      Standard mean of the weights.

      Parameters:
      @@ -1827,7 +1822,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize from dict.

      Parameters:
      @@ -1841,7 +1836,7 @@

      Submodules
      -static gweight(fda_list)[source]
      +static gweight(fda_list)[source]

      Geometric mean of the weights.

      Parameters:
      @@ -1855,7 +1850,7 @@

      Submodules
      -static invdist(nb_set)[source]
      +static invdist(nb_set)[source]

      Inverse distance weight.

      Parameters:
      @@ -1869,7 +1864,7 @@

      Submodules
      -invndist(nb_set)[source]
      +invndist(nb_set)[source]

      Inverse power distance weight.

      Parameters:
      @@ -1883,7 +1878,7 @@

      Submodules
      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -1907,7 +1902,7 @@

      Submodules
      -class SelfCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}, symmetry_measure_type='csm_wcs_ctwcc')[source]
      +class SelfCSMNbSetWeight(effective_csm_estimator={'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}, weight_estimator={'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}, symmetry_measure_type='csm_wcs_ctwcc')[source]

      Bases: NbSetWeight

      Weight of neighbors set based on the Self CSM.

      Initialize SelfCSMNbSetWeight.

      @@ -1922,33 +1917,33 @@

      Submodules
      -DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}[source]
      +DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {'function': 'power2_inverse_decreasing', 'options': {'max_csm': 8.0}}[source]

      -DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
      +DEFAULT_SYMMETRY_MEASURE_TYPE = 'csm_wcs_ctwcc'[source]
      -DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}[source]
      +DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {'function': 'power2_decreasing_exp', 'options': {'alpha': 1, 'max_csm': 8.0}}[source]
      -SHORT_NAME = 'SelfCSMWeight'[source]
      +SHORT_NAME = 'SelfCSMWeight'[source]
      -as_dict()[source]
      +as_dict()[source]

      MSONable dict.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Initialize from dict.

      Parameters:
      @@ -1962,7 +1957,7 @@

      Submodules
      -weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]
      +weight(nb_set, structure_environments, cn_map=None, additional_info=None)[source]

      Get the weight of a given neighbors set.

      Parameters:
      @@ -1986,7 +1981,7 @@

      Submodules
      -class SimpleAbundanceChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc')[source]
      +class SimpleAbundanceChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc')[source]

      Bases: AbstractChemenvStrategy

      Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance parameters for the definition of neighbors in the Voronoi approach. @@ -2000,27 +1995,27 @@

      Submodules
      -DEFAULT_ADDITIONAL_CONDITION = 1[source]
      +DEFAULT_ADDITIONAL_CONDITION = 1[source]

      -DEFAULT_MAX_DIST = 2.0[source]
      +DEFAULT_MAX_DIST = 2.0[source]
      -STRATEGY_DESCRIPTION: str | None = 'Simple Abundance ChemenvStrategy using the most "abundant" neighbors map \nfor the definition of neighbors in the Voronoi approach. \nThe coordination environment is then given as the one with the \nlowest continuous symmetry measure.'[source]
      +STRATEGY_DESCRIPTION: str | None = 'Simple Abundance ChemenvStrategy using the most "abundant" neighbors map \nfor the definition of neighbors in the Voronoi approach. \nThe coordination environment is then given as the one with the \nlowest continuous symmetry measure.'[source]
      -STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {'additional_condition': {'default': 1, 'internal': '_additional_condition', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'>}, 'surface_calculation_type': {}}[source]
      +STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {'additional_condition': {'default': 1, 'internal': '_additional_condition', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'>}, 'surface_calculation_type': {}}[source]
      -as_dict()[source]
      +as_dict()[source]

      Bson-serializable dict representation of the SimpleAbundanceChemenvStrategy object.

      Returns:
      @@ -2031,7 +2026,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the SimpleAbundanceChemenvStrategy object created using the as_dict method.

      @@ -2046,7 +2041,7 @@

      Submodules
      -get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]
      +get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]

      Get the coordination environment of a given site.

      Parameters:
      @@ -2067,7 +2062,7 @@

      Submodules
      -get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]
      +get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]

      Get the coordination environments of a given site.

      Parameters:
      @@ -2088,7 +2083,7 @@

      Submodules
      -get_site_neighbors(site)[source]
      +get_site_neighbors(site)[source]

      Get the neighbors of a given site with this strategy.

      Parameters:
      @@ -2102,7 +2097,7 @@

      Submodules
      -property uniquely_determines_coordination_environments[source]
      +property uniquely_determines_coordination_environments[source]

      Whether this strategy uniquely determines coordination environments.

      @@ -2110,7 +2105,7 @@

      Submodules
      -class SimplestChemenvStrategy(structure_environments=None, distance_cutoff=1.4, angle_cutoff=0.3, additional_condition=1, continuous_symmetry_measure_cutoff=10, symmetry_measure_type='csm_wcs_ctwcc')[source]
      +class SimplestChemenvStrategy(structure_environments=None, distance_cutoff=1.4, angle_cutoff=0.3, additional_condition=1, continuous_symmetry_measure_cutoff=10, symmetry_measure_type='csm_wcs_ctwcc')[source]

      Bases: AbstractChemenvStrategy

      Simplest ChemenvStrategy using fixed angle and distance parameters for the definition of neighbors in the Voronoi approach. The coordination environment is then given as the one with the lowest continuous symmetry measure.

      @@ -2125,37 +2120,37 @@

      Submodules
      -DEFAULT_ADDITIONAL_CONDITION = 1[source]
      +DEFAULT_ADDITIONAL_CONDITION = 1[source]

      -DEFAULT_ANGLE_CUTOFF = 0.3[source]
      +DEFAULT_ANGLE_CUTOFF = 0.3[source]
      -DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF = 10[source]
      +DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF = 10[source]
      -DEFAULT_DISTANCE_CUTOFF = 1.4[source]
      +DEFAULT_DISTANCE_CUTOFF = 1.4[source]
      -STRATEGY_DESCRIPTION: str | None = 'Simplest ChemenvStrategy using fixed angle and distance parameters \nfor the definition of neighbors in the Voronoi approach. \nThe coordination environment is then given as the one with the \nlowest continuous symmetry measure.'[source]
      +STRATEGY_DESCRIPTION: str | None = 'Simplest ChemenvStrategy using fixed angle and distance parameters \nfor the definition of neighbors in the Voronoi approach. \nThe coordination environment is then given as the one with the \nlowest continuous symmetry measure.'[source]
      -STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {'additional_condition': {'default': 1, 'internal': '_additional_condition', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'>}, 'angle_cutoff': {'default': 0.3, 'internal': '_angle_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat'>}, 'continuous_symmetry_measure_cutoff': {'default': 10, 'internal': '_continuous_symmetry_measure_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat'>}, 'distance_cutoff': {'default': 1.4, 'internal': '_distance_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat'>}}[source]
      +STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {'additional_condition': {'default': 1, 'internal': '_additional_condition', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'>}, 'angle_cutoff': {'default': 0.3, 'internal': '_angle_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat'>}, 'continuous_symmetry_measure_cutoff': {'default': 10, 'internal': '_continuous_symmetry_measure_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat'>}, 'distance_cutoff': {'default': 1.4, 'internal': '_distance_cutoff', 'type': <class 'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat'>}}[source]
      -add_strategy_visualization_to_subplot(subplot, visualization_options=None, plot_type=None)[source]
      +add_strategy_visualization_to_subplot(subplot, visualization_options=None, plot_type=None)[source]

      Add a visual of the strategy on a distance-angle plot.

      Parameters:
      @@ -2170,19 +2165,19 @@

      Submodules
      -property additional_condition: AdditionalConditionInt[source]
      +property additional_condition: AdditionalConditionInt[source]

      Additional condition for this strategy.

      -property angle_cutoff[source]
      +property angle_cutoff[source]

      Angle cutoff used.

      -as_dict()[source]
      +as_dict()[source]

      Bson-serializable dict representation of the SimplestChemenvStrategy object.

      Returns:
      @@ -2193,19 +2188,19 @@

      Submodules
      -property continuous_symmetry_measure_cutoff[source]
      +property continuous_symmetry_measure_cutoff[source]

      CSM cutoff used.

      -property distance_cutoff[source]
      +property distance_cutoff[source]

      Distance cutoff used.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstructs the SimplestChemenvStrategy object from a dict representation of the SimplestChemenvStrategy object created using the as_dict method.

      @@ -2220,7 +2215,7 @@

      Submodules
      -get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]
      +get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]

      Get the coordination environment of a given site.

      Parameters:
      @@ -2241,7 +2236,7 @@

      Submodules
      -get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]
      +get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]

      Get the coordination environments of a given site.

      Parameters:
      @@ -2262,7 +2257,7 @@

      Submodules
      -get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]
      +get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False)[source]

      Get the coordination environments of a given site and additional information.

      Parameters:
      @@ -2286,7 +2281,7 @@

      Submodules
      -get_site_neighbors(site, isite=None, dequivsite=None, dthissite=None, mysym=None)[source]
      +get_site_neighbors(site, isite=None, dequivsite=None, dthissite=None, mysym=None)[source]

      Get the neighbors of a given site.

      Parameters:
      @@ -2306,7 +2301,7 @@

      Submodules
      -property uniquely_determines_coordination_environments[source]
      +property uniquely_determines_coordination_environments[source]

      Whether this strategy uniquely determines coordination environments.

      @@ -2314,17 +2309,17 @@

      Submodules
      -class StrategyOption[source]
      +class StrategyOption[source]

      Bases: MSONable, ABC

      Abstract class for the options of the chemenv strategies.

      -allowed_values: str | None = None[source]
      +allowed_values: str | None = None[source]
      -abstract as_dict()[source]
      +abstract as_dict()[source]

      A JSON-serializable dict representation of this strategy option.

      @@ -2332,7 +2327,7 @@

      Submodules
      -class TargetedPenaltiedAbundanceChemenvStrategy(structure_environments=None, truncate_dist_ang=True, additional_condition=1, max_nabundant=5, target_environments=('O:6',), target_penalty_type='max_csm', max_csm=5.0, symmetry_measure_type='csm_wcs_ctwcc')[source]
      +class TargetedPenaltiedAbundanceChemenvStrategy(structure_environments=None, truncate_dist_ang=True, additional_condition=1, max_nabundant=5, target_environments=('O:6',), target_penalty_type='max_csm', max_csm=5.0, symmetry_measure_type='csm_wcs_ctwcc')[source]

      Bases: SimpleAbundanceChemenvStrategy

      Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance parameters for the definition of neighbors in the Voronoi approach, with a bias for a given list of target @@ -2356,12 +2351,12 @@

      Submodules
      -DEFAULT_TARGET_ENVIRONMENTS = ('O:6',)[source]
      +DEFAULT_TARGET_ENVIRONMENTS = ('O:6',)[source]

      -as_dict()[source]
      +as_dict()[source]

      Bson-serializable dict representation of the TargetedPenaltiedAbundanceChemenvStrategy object.

      Returns:
      @@ -2372,7 +2367,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstructs the TargetedPenaltiedAbundanceChemenvStrategy object from a dict representation of the TargetedPenaltiedAbundanceChemenvStrategy object created using the as_dict method.

      @@ -2387,7 +2382,7 @@

      Submodules
      -get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]
      +get_site_coordination_environment(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_map=False)[source]

      Get the coordination environment of a given site.

      Parameters:
      @@ -2408,7 +2403,7 @@

      Submodules
      -property uniquely_determines_coordination_environments[source]
      +property uniquely_determines_coordination_environments[source]

      Whether this strategy uniquely determines coordination environments.

      @@ -2416,7 +2411,7 @@

      Submodules
      -class WeightedNbSetChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', nb_set_weights=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]
      +class WeightedNbSetChemenvStrategy(structure_environments=None, additional_condition=1, symmetry_measure_type='csm_wcs_ctwcc', nb_set_weights=None, ce_estimator={'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}})[source]

      Bases: AbstractChemenvStrategy

      WeightedNbSetChemenvStrategy.

      Constructor for the WeightedNbSetChemenvStrategy.

      @@ -2428,17 +2423,17 @@

      Submodules
      -DEFAULT_CE_ESTIMATOR: ClassVar = {'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}}[source]
      +DEFAULT_CE_ESTIMATOR: ClassVar = {'function': 'power2_inverse_power2_decreasing', 'options': {'max_csm': 8.0}}[source]

      -STRATEGY_DESCRIPTION: str | None = '    WeightedNbSetChemenvStrategy'[source]
      +STRATEGY_DESCRIPTION: str | None = '    WeightedNbSetChemenvStrategy'[source]
      -as_dict()[source]
      +as_dict()[source]

      Bson-serializable dict representation of the WeightedNbSetChemenvStrategy object.

      Returns:
      @@ -2449,7 +2444,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstructs the WeightedNbSetChemenvStrategy object from a dict representation of the WeightedNbSetChemenvStrategy object created using the as_dict method.

      @@ -2464,14 +2459,14 @@

      Submodules
      -get_site_coordination_environment(site)[source]
      +get_site_coordination_environment(site)[source]

      Get the coordination environment of a given site.

      Not implemented for this strategy

      -get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]
      +get_site_coordination_environments(site, isite=None, dequivsite=None, dthissite=None, mysym=None, return_maps=False)[source]

      Get the coordination environments of a given site.

      Parameters:
      @@ -2492,7 +2487,7 @@

      Submodules
      -get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False, return_all=False)[source]
      +get_site_coordination_environments_fractions(site, isite=None, dequivsite=None, dthissite=None, mysym=None, ordered=True, min_fraction=0, return_maps=True, return_strategy_dict_info=False, return_all=False)[source]

      Get the coordination environments of a given site and additional information.

      Parameters:
      @@ -2516,14 +2511,14 @@

      Submodules
      -get_site_neighbors(site)[source]
      +get_site_neighbors(site)[source]

      Get the neighbors of a given site.

      Not implemented for this strategy.

      -property uniquely_determines_coordination_environments[source]
      +property uniquely_determines_coordination_environments[source]

      Whether this strategy uniquely determines coordination environments.

      @@ -2531,7 +2526,7 @@

      Submodules
      -get_effective_csm(nb_set, cn_map, structure_environments, additional_info, symmetry_measure_type, max_effective_csm, effective_csm_estimator_ratio_function)[source]
      +get_effective_csm(nb_set, cn_map, structure_environments, additional_info, symmetry_measure_type, max_effective_csm, effective_csm_estimator_ratio_function)[source]

      Get the effective continuous symmetry measure of a given neighbors set.

      Parameters:
      @@ -2553,7 +2548,7 @@

      Submodules
      -set_info(additional_info, field, isite, cn_map, value) → None[source]
      +set_info(additional_info, field, isite, cn_map, value) → None[source]

      Set additional information for the weights.

      Parameters:
      @@ -2583,7 +2578,7 @@

      Submodules
      -class AbstractChemenvAlgorithm(algorithm_type)[source]
      +class AbstractChemenvAlgorithm(algorithm_type)[source]

      Bases: MSONable, ABC

      Base class used to define a Chemenv algorithm used to identify the correct permutation for the computation of the Continuous Symmetry Measure.

      @@ -2595,13 +2590,13 @@

      Submodules
      -property algorithm_type: str[source]
      +property algorithm_type: str[source]

      The type of algorithm.

      -abstract as_dict() → dict[str, Any][source]
      +abstract as_dict() → dict[str, Any][source]

      A JSON-serializable dict representation of the algorithm.

      @@ -2609,7 +2604,7 @@

      Submodules
      -class AllCoordinationGeometries(permutations_safe_override=False, only_symbols=None)[source]
      +class AllCoordinationGeometries(permutations_safe_override=False, only_symbols=None)[source]

      Bases: dict

      Store all the reference “coordination geometries” (list with instances of the CoordinationGeometry classes).

      @@ -2624,7 +2619,7 @@

      Submodules
      -get_geometries(coordination=None, returned='cg')[source]
      +get_geometries(coordination=None, returned='cg')[source]

      Get a list of coordination geometries with the given coordination number.

      Parameters:
      @@ -2638,7 +2633,7 @@

      Submodules
      -get_geometry_from_IUCr_symbol(IUCr_symbol: str) → CoordinationGeometry[source]
      +get_geometry_from_IUCr_symbol(IUCr_symbol: str) → CoordinationGeometry[source]

      Get the coordination geometry of the given IUCr symbol.

      Parameters:
      @@ -2649,7 +2644,7 @@

      Submodules
      -get_geometry_from_IUPAC_symbol(IUPAC_symbol: str) → CoordinationGeometry[source]
      +get_geometry_from_IUPAC_symbol(IUPAC_symbol: str) → CoordinationGeometry[source]

      Get the coordination geometry of the given IUPAC symbol.

      Parameters:
      @@ -2660,7 +2655,7 @@

      Submodules
      -get_geometry_from_mp_symbol(mp_symbol: str) → CoordinationGeometry[source]
      +get_geometry_from_mp_symbol(mp_symbol: str) → CoordinationGeometry[source]

      Get the coordination geometry of the given mp_symbol.

      Parameters:
      @@ -2671,7 +2666,7 @@

      Submodules
      -get_geometry_from_name(name: str) → CoordinationGeometry[source]
      +get_geometry_from_name(name: str) → CoordinationGeometry[source]

      Get the coordination geometry of the given name.

      Parameters:
      @@ -2682,7 +2677,7 @@

      Submodules
      -get_implemented_geometries(coordination=None, returned='cg', include_deactivated=False)[source]
      +get_implemented_geometries(coordination=None, returned='cg', include_deactivated=False)[source]

      Get a list of the implemented coordination geometries with the given coordination number.

      Parameters:
      @@ -2698,7 +2693,7 @@

      Submodules
      -get_not_implemented_geometries(coordination=None, returned='mp_symbol')[source]
      +get_not_implemented_geometries(coordination=None, returned='mp_symbol')[source]

      Get a list of the implemented coordination geometries with the given coordination number.

      Parameters:
      @@ -2713,7 +2708,7 @@

      Submodules
      -get_symbol_cn_mapping(coordination=None)[source]
      +get_symbol_cn_mapping(coordination=None)[source]

      Get a dictionary mapping the symbol of a CoordinationGeometry to its coordination.

      Parameters:
      @@ -2730,7 +2725,7 @@

      Submodules
      -get_symbol_name_mapping(coordination=None)[source]
      +get_symbol_name_mapping(coordination=None)[source]

      Get a dictionary mapping the symbol of a CoordinationGeometry to its name.

      Parameters:
      @@ -2747,7 +2742,7 @@

      Submodules
      -is_a_valid_coordination_geometry(mp_symbol=None, IUPAC_symbol=None, IUCr_symbol=None, name=None, cn=None) → bool[source]
      +is_a_valid_coordination_geometry(mp_symbol=None, IUPAC_symbol=None, IUCr_symbol=None, name=None, cn=None) → bool[source]

      Checks whether a given coordination geometry is valid (exists) and whether the parameters are coherent with each other.

      @@ -2765,7 +2760,7 @@

      Submodules
      -pretty_print(type='implemented_geometries', maxcn=8, additional_info=None)[source]
      +pretty_print(type='implemented_geometries', maxcn=8, additional_info=None)[source]

      Get a string with a list of the Coordination Geometries.

      Parameters:
      @@ -2789,7 +2784,7 @@

      Submodules
      -class CoordinationGeometry(mp_symbol, name, alternative_names=None, IUPAC_symbol=None, IUCr_symbol=None, coordination=None, central_site=None, points=None, solid_angles=None, permutations_safe_override=False, deactivate=False, faces=None, edges=None, algorithms=None, equivalent_indices=None, neighbors_sets_hints=None)[source]
      +class CoordinationGeometry(mp_symbol, name, alternative_names=None, IUPAC_symbol=None, IUCr_symbol=None, coordination=None, central_site=None, points=None, solid_angles=None, permutations_safe_override=False, deactivate=False, faces=None, edges=None, algorithms=None, equivalent_indices=None, neighbors_sets_hints=None)[source]

      Bases: object

      Store the ideal representation of a chemical environment or “coordination geometry”.

      Initialize one “coordination geometry” according to [Pure Appl. Chem., Vol. 79, No. 10, pp. 1779–1799, 2007] @@ -2821,36 +2816,36 @@

      Submodules
      -CSM_SKIP_SEPARATION_PLANE_ALGO = 10.0[source]
      +CSM_SKIP_SEPARATION_PLANE_ALGO = 10.0[source]

      -property IUCr_symbol: str[source]
      +property IUCr_symbol: str[source]

      The IUCr symbol of this coordination geometry.

      -property IUCr_symbol_str[source]
      +property IUCr_symbol_str[source]

      A string representation of the IUCr symbol of this coordination geometry.

      -property IUPAC_symbol: str[source]
      +property IUPAC_symbol: str[source]

      The IUPAC symbol of this coordination geometry.

      -property IUPAC_symbol_str: str[source]
      +property IUPAC_symbol_str: str[source]

      A string representation of the IUPAC symbol of this coordination geometry.

      -class NeighborsSetsHints(hints_type, options)[source]
      +class NeighborsSetsHints(hints_type, options)[source]

      Bases: object

      Class used to describe neighbors sets hints.

      This allows to possibly get a lower coordination from a capped-like model polyhedron.

      @@ -2866,18 +2861,18 @@

      Submodules
      -ALLOWED_HINTS_TYPES = ('single_cap', 'double_cap', 'triple_cap')[source]
      +ALLOWED_HINTS_TYPES = ('single_cap', 'double_cap', 'triple_cap')[source]

      -as_dict()[source]
      +as_dict()[source]

      A JSON-serializable dict representation of this NeighborsSetsHints.

      -double_cap_hints(hints_info)[source]
      +double_cap_hints(hints_info)[source]

      Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set, in case of a “Double cap” hint.

      @@ -2895,13 +2890,13 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstruct the NeighborsSetsHints from a JSON-serializable dict.

      -hints(hints_info)[source]
      +hints(hints_info)[source]

      Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set.

      @@ -2919,7 +2914,7 @@

      Submodules
      -single_cap_hints(hints_info)[source]
      +single_cap_hints(hints_info)[source]

      Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set, in case of a “Single cap” hint.

      @@ -2937,7 +2932,7 @@

      Submodules
      -triple_cap_hints(hints_info)[source]
      +triple_cap_hints(hints_info)[source]

      Return hints for an additional neighbors set, i.e. the voronoi indices that constitute this new neighbors set, in case of a “Triple cap” hint.

      @@ -2957,51 +2952,51 @@

      Submodules
      -property algorithms[source]
      +property algorithms[source]

      The list of algorithms that are used to identify this coordination geometry.

      -as_dict()[source]
      +as_dict()[source]

      A JSON-serializable dict representation of this CoordinationGeometry.

      -property ce_symbol: str[source]
      +property ce_symbol: str[source]

      The symbol of this coordination geometry. Same as the MP symbol.

      -property coordination_number[source]
      +property coordination_number[source]

      The coordination number of this coordination geometry.

      -property distfactor_max[source]
      +property distfactor_max[source]

      The maximum distfactor for the perfect CoordinationGeometry (usually 1.0 for symmetric polyhedrons).

      -edges(sites, permutation=None, input='sites')[source]
      +edges(sites, permutation=None, input='sites')[source]

      Get the list of edges of this coordination geometry. Each edge is given as a list of its end vertices coordinates.

      -faces(sites, permutation=None)[source]
      +faces(sites, permutation=None)[source]

      Get the list of faces of this coordination geometry. Each face is given as a list of its vertices coordinates.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstructs the CoordinationGeometry from its JSON-serializable dict representation.

      Parameters:
      @@ -3015,55 +3010,55 @@

      Submodules
      -get_central_site()[source]
      +get_central_site()[source]

      Get the central site of this coordination geometry.

      -get_coordination_number() → int[source]
      +get_coordination_number() → int[source]

      Get the coordination number of this coordination geometry.

      -get_name() → str[source]
      +get_name() → str[source]

      Get the name of this coordination geometry.

      -get_pmeshes(sites, permutation=None)[source]
      +get_pmeshes(sites, permutation=None)[source]

      Get the pmesh strings used for jmol to show this geometry.

      -is_implemented() → bool[source]
      +is_implemented() → bool[source]

      Get True if this coordination geometry is implemented.

      -property mp_symbol: str[source]
      +property mp_symbol: str[source]

      The MP symbol of this coordination geometry.

      -property number_of_permutations[source]
      +property number_of_permutations[source]

      The number of permutations of this coordination geometry.

      -property pauling_stability_ratio[source]
      +property pauling_stability_ratio[source]

      The theoretical Pauling stability ratio (rC/rA) for this environment.

      -ref_permutation(permutation)[source]
      +ref_permutation(permutation)[source]

      Get the reference permutation for a set of equivalent permutations.

      Can be useful to skip permutations that have already been performed.

      @@ -3081,7 +3076,7 @@

      Submodules
      -solid_angles(permutation=None)[source]
      +solid_angles(permutation=None)[source]

      Get the list of “perfect” solid angles Each edge is given as a list of its end vertices coordinates.

      @@ -3090,7 +3085,7 @@

      Submodules
      -class ExplicitPermutationsAlgorithm(permutations)[source]
      +class ExplicitPermutationsAlgorithm(permutations)[source]

      Bases: AbstractChemenvAlgorithm

      Algorithm doing the explicit permutations for the calculation of the Continuous Symmetry Measure.

      @@ -3102,19 +3097,19 @@

      Submodules
      -as_dict()[source]
      +as_dict()[source]

      JSON-serializable representation of this ExplicitPermutationsAlgorithm.

      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstruct ExplicitPermutationsAlgorithm from its JSON-serializable dict representation.

      -property permutations: list[list[int]][source]
      +property permutations: list[list[int]][source]

      Permutations to be performed for this algorithm.

      @@ -3122,7 +3117,7 @@

      Submodules
      -class SeparationPlane(plane_points, mirror_plane=False, ordered_plane=False, point_groups=None, ordered_point_groups=None, explicit_permutations=None, minimum_number_of_points=None, explicit_optimized_permutations=None, multiplicity=None, other_plane_points=None)[source]
      +class SeparationPlane(plane_points, mirror_plane=False, ordered_plane=False, point_groups=None, ordered_point_groups=None, explicit_permutations=None, minimum_number_of_points=None, explicit_optimized_permutations=None, multiplicity=None, other_plane_points=None)[source]

      Bases: AbstractChemenvAlgorithm

      Algorithm using separation planes for the calculation of the Continuous Symmetry Measure.

      @@ -3153,14 +3148,14 @@

      Submodules
      -property argsorted_ref_separation_perm: list[int][source]
      +property argsorted_ref_separation_perm: list[int][source]

      “Arg sorted” ordered indices of the separation plane.

      This is used in the identification of the final permutation to be used.

      -as_dict()[source]
      +as_dict()[source]
      Returns:

      JSON-serializable dict representation of this SeparationPlane algorithm.

      @@ -3173,7 +3168,7 @@

      Submodules
      -classmethod from_dict(dct: dict) → Self[source]
      +classmethod from_dict(dct: dict) → Self[source]

      Reconstructs the SeparationPlane algorithm from its JSON-serializable dict representation.

      Parameters:
      @@ -3190,13 +3185,13 @@

      Submodules
      -property permutations: list[list[int]][source]
      +property permutations: list[list[int]][source]

      List of permutations to be performed for this separation plane algorithm.

      -property ref_separation_perm: list[int][source]
      +property ref_separation_perm: list[int][source]

      Ordered indices of the separation plane.

      Examples

      For a separation plane of type 2|4|3, with plane_points indices [0, 3, 5, 8] and @@ -3206,7 +3201,7 @@

      Submodules
      -safe_separation_permutations(ordered_plane=False, ordered_point_groups=None, add_opposite=False)[source]
      +safe_separation_permutations(ordered_plane=False, ordered_point_groups=None, add_opposite=False)[source]

      Simple and safe permutations for this separation plane.

      This is not meant to be used in production. Default configuration for ChemEnv does not use this method.

      @@ -3246,7 +3241,7 @@

      Submodules
      -class AbstractGeometry(central_site=None, bare_coords=None, centering_type='standard', include_central_site_in_centroid=False, optimization=None)[source]
      +class AbstractGeometry(central_site=None, bare_coords=None, centering_type='standard', include_central_site_in_centroid=False, optimization=None)[source]

      Bases: object

      Describe a geometry (perfect or distorted).

      Constructor for the abstract geometry.

      @@ -3266,19 +3261,19 @@

      Submodules
      -property cn[source]
      +property cn[source]

      Coordination number.

      -property coordination_number[source]
      +property coordination_number[source]

      Coordination number.

      -classmethod from_cg(cg, centering_type='standard', include_central_site_in_centroid=False) → Self[source]
      +classmethod from_cg(cg, centering_type='standard', include_central_site_in_centroid=False) → Self[source]
      Parameters:
        @@ -3292,7 +3287,7 @@

        Submodules
        -points_wcs_csc(permutation=None)[source]
        +points_wcs_csc(permutation=None)[source]
        Parameters:

        permutation

        @@ -3302,7 +3297,7 @@

        Submodules
        -points_wcs_ctwcc(permutation=None)[source]
        +points_wcs_ctwcc(permutation=None)[source]
        Parameters:

        permutation

        @@ -3312,7 +3307,7 @@

        Submodules
        -points_wcs_ctwocc(permutation=None)[source]
        +points_wcs_ctwocc(permutation=None)[source]
        Parameters:

        permutation

        @@ -3322,7 +3317,7 @@

        Submodules
        -points_wocs_csc(permutation=None)[source]
        +points_wocs_csc(permutation=None)[source]
        Parameters:

        permutation

        @@ -3332,7 +3327,7 @@

        Submodules
        -points_wocs_ctwcc(permutation=None)[source]
        +points_wocs_ctwcc(permutation=None)[source]
        Parameters:

        permutation

        @@ -3342,7 +3337,7 @@

        Submodules
        -points_wocs_ctwocc(permutation=None)[source]
        +points_wocs_ctwocc(permutation=None)[source]
        Parameters:

        permutation

        @@ -3354,7 +3349,7 @@

        Submodules
        -class LocalGeometryFinder(permutations_safe_override: bool = False, plane_ordering_override: bool = True, plane_safe_permutations: bool = False, only_symbols=None)[source]
        +class LocalGeometryFinder(permutations_safe_override: bool = False, plane_ordering_override: bool = True, plane_safe_permutations: bool = False, only_symbols=None)[source]

        Bases: object

        Main class used to find the local environments in a structure.

        @@ -3370,47 +3365,47 @@

        Submodules
        -BVA_DISTANCE_SCALE_FACTORS: ClassVar = {'GGA_relaxed': 1.015, 'LDA_relaxed': 0.995, 'experimental': 1.0}[source]
        +BVA_DISTANCE_SCALE_FACTORS: ClassVar = {'GGA_relaxed': 1.015, 'LDA_relaxed': 0.995, 'experimental': 1.0}[source]

        -DEFAULT_BVA_DISTANCE_SCALE_FACTOR = 1.0[source]
        +DEFAULT_BVA_DISTANCE_SCALE_FACTOR = 1.0[source]
        -DEFAULT_SPG_ANALYZER_OPTIONS: ClassVar = {'angle_tolerance': 5, 'symprec': 0.001}[source]
        +DEFAULT_SPG_ANALYZER_OPTIONS: ClassVar = {'angle_tolerance': 5, 'symprec': 0.001}[source]
        -DEFAULT_STRATEGY = <pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>[source]
        +DEFAULT_STRATEGY = <pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>[source]
        -PRESETS: ClassVar = {'DEFAULT': {'maximum_distance_factor': 2.0, 'minimum_angle_factor': 0.05, 'optimization': 2, 'voronoi_normalized_angle_tolerance': 0.03, 'voronoi_normalized_distance_tolerance': 0.05}}[source]
        +PRESETS: ClassVar = {'DEFAULT': {'maximum_distance_factor': 2.0, 'minimum_angle_factor': 0.05, 'optimization': 2, 'voronoi_normalized_angle_tolerance': 0.03, 'voronoi_normalized_distance_tolerance': 0.05}}[source]
        -STRUCTURE_REFINEMENT_NONE = 'none'[source]
        +STRUCTURE_REFINEMENT_NONE = 'none'[source]
        -STRUCTURE_REFINEMENT_REFINED = 'refined'[source]
        +STRUCTURE_REFINEMENT_REFINED = 'refined'[source]
        -STRUCTURE_REFINEMENT_SYMMETRIZED = 'symmetrized'[source]
        +STRUCTURE_REFINEMENT_SYMMETRIZED = 'symmetrized'[source]
        -compute_coordination_environments(structure, indices=None, only_cations=True, strategy=<pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>, valences='bond-valence-analysis', initial_structure_environments=None)[source]
        +compute_coordination_environments(structure, indices=None, only_cations=True, strategy=<pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy object>, valences='bond-valence-analysis', initial_structure_environments=None)[source]
        Parameters:
          @@ -3427,7 +3422,7 @@

          Submodules
          -compute_structure_environments(excluded_atoms=None, only_atoms=None, only_cations=True, only_indices=None, maximum_distance_factor=2.0, minimum_angle_factor=0.05, max_cn=None, min_cn=None, only_symbols=None, valences='undefined', additional_conditions=None, info=None, timelimit=None, initial_structure_environments=None, get_from_hints=False, voronoi_normalized_distance_tolerance=0.05, voronoi_normalized_angle_tolerance=0.03, voronoi_distance_cutoff=None, recompute=None, optimization=2)[source]
          +compute_structure_environments(excluded_atoms=None, only_atoms=None, only_cations=True, only_indices=None, maximum_distance_factor=2.0, minimum_angle_factor=0.05, max_cn=None, min_cn=None, only_symbols=None, valences='undefined', additional_conditions=None, info=None, timelimit=None, initial_structure_environments=None, get_from_hints=False, voronoi_normalized_distance_tolerance=0.05, voronoi_normalized_angle_tolerance=0.03, voronoi_distance_cutoff=None, recompute=None, optimization=2)[source]

          Compute and returns the StructureEnvironments object containing all the information about the coordination environments in the structure.

          @@ -3478,7 +3473,7 @@

          Submodules
          -coordination_geometry_symmetry_measures(coordination_geometry, tested_permutations=False, points_perfect=None, optimization=None)[source]
          +coordination_geometry_symmetry_measures(coordination_geometry, tested_permutations=False, points_perfect=None, optimization=None)[source]

          Get the symmetry measures of a given coordination_geometry for a set of permutations depending on the permutation setup. Depending on the parameters of the LocalGeometryFinder and on the coordination geometry, different methods are called.

          @@ -3497,7 +3492,7 @@

          Submodules
          -coordination_geometry_symmetry_measures_fallback_random(coordination_geometry, n_random=10, points_perfect=None, **kwargs)[source]
          +coordination_geometry_symmetry_measures_fallback_random(coordination_geometry, n_random=10, points_perfect=None, **kwargs)[source]

          Get the symmetry measures for a random set of permutations for the coordination geometry “coordination_geometry”. Fallback implementation for the plane separation algorithms measures of each permutation.

          @@ -3516,7 +3511,7 @@

          Submodules
          -coordination_geometry_symmetry_measures_separation_plane(coordination_geometry, separation_plane_algo, testing=False, tested_permutations=False, points_perfect=None)[source]
          +coordination_geometry_symmetry_measures_separation_plane(coordination_geometry, separation_plane_algo, testing=False, tested_permutations=False, points_perfect=None)[source]

          Get the symmetry measures of the given coordination geometry “coordination_geometry” using separation facets to reduce the complexity of the system. Caller to the refined 2POINTS, 3POINTS and other …

          @@ -3531,7 +3526,7 @@

          Submodules
          -coordination_geometry_symmetry_measures_separation_plane_optim(coordination_geometry, separation_plane_algo, points_perfect=None, nb_set=None, optimization=None)[source]
          +coordination_geometry_symmetry_measures_separation_plane_optim(coordination_geometry, separation_plane_algo, points_perfect=None, nb_set=None, optimization=None)[source]

          Get the symmetry measures of the given coordination geometry “coordination_geometry” using separation facets to reduce the complexity of the system. Caller to the refined 2POINTS, 3POINTS and other …

          @@ -3561,7 +3556,7 @@

          Submodules
          -coordination_geometry_symmetry_measures_sepplane_optim(coordination_geometry, points_perfect=None, nb_set=None, optimization=None)[source]
          +coordination_geometry_symmetry_measures_sepplane_optim(coordination_geometry, points_perfect=None, nb_set=None, optimization=None)[source]

          Get the symmetry measures of a given coordination_geometry for a set of permutations depending on the permutation setup. Depending on the parameters of the LocalGeometryFinder and on the coordination geometry, different methods are called.

          @@ -3580,7 +3575,7 @@

          Submodules
          -coordination_geometry_symmetry_measures_standard(coordination_geometry, algo, points_perfect=None, optimization=None)[source]
          +coordination_geometry_symmetry_measures_standard(coordination_geometry, algo, points_perfect=None, optimization=None)[source]

          Get the symmetry measures for a set of permutations (whose setup depends on the coordination geometry) for the coordination geometry “coordination_geometry”. Standard implementation looking for the symmetry measures of each permutation.

          @@ -3596,7 +3591,7 @@

          Submodules
          -get_coordination_symmetry_measures(only_minimum=True, all_csms=True, optimization=None)[source]
          +get_coordination_symmetry_measures(only_minimum=True, all_csms=True, optimization=None)[source]

          Get the continuous symmetry measures of the current local geometry in a dictionary.

          Returns:
          @@ -3607,7 +3602,7 @@

          Submodules
          -get_coordination_symmetry_measures_optim(only_minimum=True, all_csms=True, nb_set=None, optimization=None)[source]
          +get_coordination_symmetry_measures_optim(only_minimum=True, all_csms=True, nb_set=None, optimization=None)[source]

          Get the continuous symmetry measures of the current local geometry in a dictionary.

          Returns:
          @@ -3618,7 +3613,7 @@

          Submodules
          -get_structure()[source]
          +get_structure()[source]

          Get the pymatgen Structure that has been setup for the identification of geometries (the initial one might have been refined/symmetrized using the SpaceGroupAnalyzer).

          @@ -3631,7 +3626,7 @@

          Submodules
          -set_structure(lattice: Lattice, species, coords, coords_are_cartesian)[source]
          +set_structure(lattice: Lattice, species, coords, coords_are_cartesian)[source]

          Set up the pymatgen structure for which the coordination geometries have to be identified starting from the lattice, the species and the coordinates.

          @@ -3648,7 +3643,7 @@

          Submodules
          -setup_explicit_indices_local_geometry(explicit_indices)[source]
          +setup_explicit_indices_local_geometry(explicit_indices)[source]

          Set up explicit indices for the local geometry, for testing purposes.

          Parameters:
          @@ -3660,7 +3655,7 @@

          Submodules
          -setup_local_geometry(isite, coords, optimization=None)[source]
          +setup_local_geometry(isite, coords, optimization=None)[source]

          Set up the AbstractGeometry for the local geometry of site with index isite.

          Parameters:
          @@ -3674,7 +3669,7 @@

          Submodules
          -setup_ordered_indices_local_geometry(coordination)[source]
          +setup_ordered_indices_local_geometry(coordination)[source]

          Set up ordered indices for the local geometry, for testing purposes.

          Parameters:
          @@ -3685,7 +3680,7 @@

          Submodules
          -setup_parameter(parameter, value)[source]
          +setup_parameter(parameter, value)[source]

          Setup of one specific parameter to the given value. The other parameters are unchanged. See setup_parameters method for the list of possible parameters.

          @@ -3700,7 +3695,7 @@

          Submodules
          -setup_parameters(centering_type='standard', include_central_site_in_centroid=False, bva_distance_scale_factor=None, structure_refinement='refined', spg_analyzer_options=None)[source]
          +setup_parameters(centering_type='standard', include_central_site_in_centroid=False, bva_distance_scale_factor=None, structure_refinement='refined', spg_analyzer_options=None)[source]

          Setup of the parameters for the coordination geometry finder. A reference point for the geometries has to be chosen. This can be the centroid of the structure (including or excluding the atom for which the coordination geometry is looked for) or the atom itself. In the ‘standard’ centering_type, the reference point is the central @@ -3724,7 +3719,7 @@

          Submodules
          -setup_random_indices_local_geometry(coordination)[source]
          +setup_random_indices_local_geometry(coordination)[source]

          Set up random indices for the local geometry, for testing purposes.

          Parameters:
          @@ -3735,7 +3730,7 @@

          Submodules
          -setup_random_structure(coordination)[source]
          +setup_random_structure(coordination)[source]

          Set up a purely random structure with a given coordination.

          Parameters:
          @@ -3746,7 +3741,7 @@

          Submodules
          -setup_structure(structure: Structure)[source]
          +setup_structure(structure: Structure)[source]

          Set up the structure for which the coordination geometries have to be identified. The structure is analyzed with the space group analyzer and a refined structure is used.

          @@ -3758,7 +3753,7 @@

          Submodules
          -setup_test_perfect_environment(symbol, randomness=False, max_random_dist=0.1, symbol_type='mp_symbol', indices='RANDOM', random_translation='NONE', random_rotation='NONE', random_scale='NONE', points=None)[source]
          +setup_test_perfect_environment(symbol, randomness=False, max_random_dist=0.1, symbol_type='mp_symbol', indices='RANDOM', random_translation='NONE', random_rotation='NONE', random_scale='NONE', points=None)[source]
          Parameters:
            @@ -3778,7 +3773,7 @@

            Submodules
            -update_nb_set_environments(se, isite, cn, inb_set, nb_set, recompute=False, optimization=None)[source]
            +update_nb_set_environments(se, isite, cn, inb_set, nb_set, recompute=False, optimization=None)[source]
            Parameters:
              @@ -3798,7 +3793,7 @@

              Submodules
              -find_rotation(points_distorted, points_perfect)[source]
              +find_rotation(points_distorted, points_perfect)[source]

              This finds the rotation matrix that aligns the (distorted) set of points “points_distorted” with respect to the (perfect) set of points “points_perfect” in a least-square sense.

              @@ -3817,7 +3812,7 @@

              Submodules
              -find_scaling_factor(points_distorted, points_perfect, rot)[source]
              +find_scaling_factor(points_distorted, points_perfect, rot)[source]

              This finds the scaling factor between the (distorted) set of points “points_distorted” and the (perfect) set of points “points_perfect” in a least-square sense.

              @@ -3837,7 +3832,7 @@

              Submodules
              -symmetry_measure(points_distorted, points_perfect)[source]
              +symmetry_measure(points_distorted, points_perfect)[source]

              Computes the continuous symmetry measure of the (distorted) set of points “points_distorted” with respect to the (perfect) set of points “points_perfect”.

              @@ -3865,7 +3860,7 @@

              Submodules
              -class ChemicalEnvironments(coord_geoms=None)[source]
              +class ChemicalEnvironments(coord_geoms=None)[source]

              Bases: MSONable

              Store all the information about the chemical environment of a given site for a given list of coordinated neighbors (internally called “cn_map”).

              @@ -3878,7 +3873,7 @@

              Submodules
              -add_coord_geom(mp_symbol, symmetry_measure, algo='UNKNOWN', permutation=None, override=False, local2perfect_map=None, perfect2local_map=None, detailed_voronoi_index=None, other_symmetry_measures=None, rotation_matrix=None, scaling_factor=None)[source]
              +add_coord_geom(mp_symbol, symmetry_measure, algo='UNKNOWN', permutation=None, override=False, local2perfect_map=None, perfect2local_map=None, detailed_voronoi_index=None, other_symmetry_measures=None, rotation_matrix=None, scaling_factor=None)[source]

              Adds a coordination geometry to the ChemicalEnvironments object.

              Parameters:
              @@ -3905,7 +3900,7 @@

              Submodules
              -as_dict()[source]
              +as_dict()[source]

              Get a dictionary representation of the ChemicalEnvironments object.

              Returns:
              @@ -3916,7 +3911,7 @@

              Submodules
              -classmethod from_dict(dct: dict) → Self[source]
              +classmethod from_dict(dct: dict) → Self[source]

              Reconstructs the ChemicalEnvironments object from a dict representation of the ChemicalEnvironments created using the as_dict method.

              @@ -3931,7 +3926,7 @@

              Submodules
              -is_close_to(other, rtol=0.0, atol=1e-08) → bool[source]
              +is_close_to(other, rtol=0.0, atol=1e-08) → bool[source]

              Whether this ChemicalEnvironments object is close to another one.

              Parameters:
              @@ -3952,7 +3947,7 @@

              Submodules
              -minimum_geometries(n=None, symmetry_measure_type=None, max_csm=None)[source]
              +minimum_geometries(n=None, symmetry_measure_type=None, max_csm=None)[source]

              Get a list of geometries with increasing continuous symmetry measure in this ChemicalEnvironments object.

              Parameters:
              @@ -3969,7 +3964,7 @@

              Submodules
              -minimum_geometry(symmetry_measure_type=None, max_csm=None)[source]
              +minimum_geometry(symmetry_measure_type=None, max_csm=None)[source]

              Get the geometry with the minimum continuous symmetry measure of this ChemicalEnvironments.

              Returns:
              @@ -3986,7 +3981,7 @@

              Submodules
              -class LightStructureEnvironments(strategy, coordination_environments=None, all_nbs_sites=None, neighbors_sets=None, structure=None, valences=None, valences_origin=None)[source]
              +class LightStructureEnvironments(strategy, coordination_environments=None, all_nbs_sites=None, neighbors_sets=None, structure=None, valences=None, valences_origin=None)[source]

              Bases: MSONable

              Store the chemical environments of a given structure obtained from a given ChemenvStrategy. Currently, only strategies leading to the determination of a unique environment for each site is allowed @@ -4009,17 +4004,17 @@

              Submodules
              -DEFAULT_STATISTICS_FIELDS = ('anion_list', 'anion_atom_list', 'cation_list', 'cation_atom_list', 'neutral_list', 'neutral_atom_list', 'atom_coordination_environments_present', 'ion_coordination_environments_present', 'fraction_atom_coordination_environments_present', 'fraction_ion_coordination_environments_present', 'coordination_environments_atom_present', 'coordination_environments_ion_present')[source]
              +DEFAULT_STATISTICS_FIELDS = ('anion_list', 'anion_atom_list', 'cation_list', 'cation_atom_list', 'neutral_list', 'neutral_atom_list', 'atom_coordination_environments_present', 'ion_coordination_environments_present', 'fraction_atom_coordination_environments_present', 'fraction_ion_coordination_environments_present', 'coordination_environments_atom_present', 'coordination_environments_ion_present')[source]

              -DELTA_MAX_OXIDATION_STATE = 0.1[source]
              +DELTA_MAX_OXIDATION_STATE = 0.1[source]
              -class NeighborsSet(structure: Structure, isite, all_nbs_sites, all_nbs_sites_indices)[source]
              +class NeighborsSet(structure: Structure, isite, all_nbs_sites, all_nbs_sites_indices)[source]

              Bases: object

              Class used to store a given set of neighbors of a given site (based on a list of sites, the voronoi container is not part of the LightStructureEnvironments object).

              @@ -4036,13 +4031,13 @@

              Submodules
              -as_dict()[source]
              +as_dict()[source]

              A JSON-serializable dict representation of the NeighborsSet.

              -classmethod from_dict(dct, structure: Structure, all_nbs_sites) → Self[source]
              +classmethod from_dict(dct, structure: Structure, all_nbs_sites) → Self[source]

              Reconstructs the NeighborsSet algorithm from its JSON-serializable dict representation, together with the structure and all the possible neighbors sites.

              As an inner (nested) class, the NeighborsSet is not supposed to be used anywhere else that inside the @@ -4064,25 +4059,25 @@

              Submodules
              -property neighb_coords[source]
              +property neighb_coords[source]

              Coordinates of neighbors for this NeighborsSet.

              -property neighb_indices_and_images: list[dict[str, int]][source]
              +property neighb_indices_and_images: list[dict[str, int]][source]

              List of indices and images with respect to the original unit cell sites for this NeighborsSet.

              -property neighb_sites[source]
              +property neighb_sites[source]

              Neighbors for this NeighborsSet as pymatgen Sites.

              -property neighb_sites_and_indices[source]
              +property neighb_sites_and_indices[source]

              List of neighbors for this NeighborsSet as pymatgen Sites and their index in the original structure.

              @@ -4090,7 +4085,7 @@

              Submodules
              -as_dict()[source]
              +as_dict()[source]
              Returns:

              Bson-serializable representation of the LightStructureEnvironments object.

              @@ -4103,7 +4098,7 @@

              Submodules
              -clear_environments(conditions=None)[source]
              +clear_environments(conditions=None)[source]

              Get the clear environments in the structure.

              Parameters:
              @@ -4120,7 +4115,7 @@

              Submodules
              -contains_only_one_anion(anion)[source]
              +contains_only_one_anion(anion)[source]

              Whether this LightStructureEnvironments concerns a structure with only one given anion type.

              Parameters:
              @@ -4137,7 +4132,7 @@

              Submodules
              -contains_only_one_anion_atom(anion_atom)[source]
              +contains_only_one_anion_atom(anion_atom)[source]

              Whether this LightStructureEnvironments concerns a structure with only one given anion atom type.

              Parameters:
              @@ -4154,7 +4149,7 @@

              Submodules
              -environments_identified()[source]
              +environments_identified()[source]

              Get the set of environments identified in this structure.

              Returns:
              @@ -4168,7 +4163,7 @@

              Submodules
              -classmethod from_dict(dct: dict) → Self[source]
              +classmethod from_dict(dct: dict) → Self[source]

              Reconstructs the LightStructureEnvironments object from a dict representation of the LightStructureEnvironments created using the as_dict method.

              @@ -4183,7 +4178,7 @@

              Submodules
              -classmethod from_structure_environments(strategy, structure_environments, valences=None, valences_origin=None) → Self[source]
              +classmethod from_structure_environments(strategy, structure_environments, valences=None, valences_origin=None) → Self[source]

              Construct a LightStructureEnvironments object from a strategy and a StructureEnvironments object.

              Parameters:
              @@ -4203,7 +4198,7 @@

              Submodules
              -get_site_info_for_specie_allces(specie, min_fraction=0)[source]
              +get_site_info_for_specie_allces(specie, min_fraction=0)[source]

              Get list of indices that have the given specie.

              Parameters:
              @@ -4227,7 +4222,7 @@

              Submodules
              -get_site_info_for_specie_ce(specie, ce_symbol)[source]
              +get_site_info_for_specie_ce(specie, ce_symbol)[source]

              Get list of indices that have the given specie with a given Coordination environment.

              Parameters:
              @@ -4252,7 +4247,7 @@

              Submodules
              -get_statistics(statistics_fields=('anion_list', 'anion_atom_list', 'cation_list', 'cation_atom_list', 'neutral_list', 'neutral_atom_list', 'atom_coordination_environments_present', 'ion_coordination_environments_present', 'fraction_atom_coordination_environments_present', 'fraction_ion_coordination_environments_present', 'coordination_environments_atom_present', 'coordination_environments_ion_present'), bson_compatible=False)[source]
              +get_statistics(statistics_fields=('anion_list', 'anion_atom_list', 'cation_list', 'cation_atom_list', 'neutral_list', 'neutral_atom_list', 'atom_coordination_environments_present', 'ion_coordination_environments_present', 'fraction_atom_coordination_environments_present', 'fraction_ion_coordination_environments_present', 'coordination_environments_atom_present', 'coordination_environments_ion_present'), bson_compatible=False)[source]

              Get the statistics of environments for this structure.

              Parameters:
              @@ -4272,13 +4267,13 @@

              Submodules
              -setup_statistic_lists()[source]
              +setup_statistic_lists()[source]

              Set up the statistics of environments for this LightStructureEnvironments.

              -site_contains_environment(isite, ce_symbol)[source]
              +site_contains_environment(isite, ce_symbol)[source]

              Whether a given site contains a given coordination environment.

              Parameters:
              @@ -4298,7 +4293,7 @@

              Submodules
              -site_has_clear_environment(isite, conditions=None)[source]
              +site_has_clear_environment(isite, conditions=None)[source]

              Whether a given site has a “clear” environments.

              A “clear” environment is somewhat arbitrary. You can pass (multiple) conditions, e.g. the environment should have a continuous symmetry measure lower than this, a fraction higher than that, …

              @@ -4320,7 +4315,7 @@

              Submodules
              -structure_contains_atom_environment(atom_symbol, ce_symbol)[source]
              +structure_contains_atom_environment(atom_symbol, ce_symbol)[source]

              Checks whether the structure contains a given atom in a given environment.

              Parameters:
              @@ -4340,7 +4335,7 @@

              Submodules
              -structure_has_clear_environments(conditions=None, skip_none=True, skip_empty=False)[source]
              +structure_has_clear_environments(conditions=None, skip_none=True, skip_empty=False)[source]

              Whether all sites in a structure have “clear” environments.

              Parameters:
              @@ -4361,7 +4356,7 @@

              Submodules
              -property uniquely_determines_coordination_environments[source]
              +property uniquely_determines_coordination_environments[source]

              True if the coordination environments are uniquely determined.

              @@ -4369,7 +4364,7 @@

              Submodules
              -class StructureEnvironments(voronoi, valences, sites_map, equivalent_sites, ce_list, structure, neighbors_sets=None, info=None)[source]
              +class StructureEnvironments(voronoi, valences, sites_map, equivalent_sites, ce_list, structure, neighbors_sets=None, info=None)[source]

              Bases: MSONable

              Store the chemical environments of a given structure.

              Constructor for the StructureEnvironments object.

              @@ -4389,12 +4384,12 @@

              Submodules
              -AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]
              +AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]

              -class NeighborsSet(structure: Structure, isite, detailed_voronoi, site_voronoi_indices, sources=None)[source]
              +class NeighborsSet(structure: Structure, isite, detailed_voronoi, site_voronoi_indices, sources=None)[source]

              Bases: object

              Store a given set of neighbors of a given site (based on the detailed_voronoi).

              Constructor for NeighborsSet.

              @@ -4413,7 +4408,7 @@

              Submodules
              -add_source(source)[source]
              +add_source(source)[source]

              Add a source to this NeighborsSet.

              Parameters:
              @@ -4424,43 +4419,43 @@

              Submodules
              -angle_plateau()[source]
              +angle_plateau()[source]

              Get the angles plateau’s for this NeighborsSet.

              -property angles[source]
              +property angles[source]

              Angles for each neighbor in this NeighborsSet.

              -as_dict()[source]
              +as_dict()[source]

              A JSON-serializable dict representation of the NeighborsSet.

              -property coords[source]
              +property coords[source]

              Coordinates of the current central atom and its neighbors for this NeighborsSet.

              -distance_plateau()[source]
              +distance_plateau()[source]

              Get the distances plateau’s for this NeighborsSet.

              -property distances[source]
              +property distances[source]

              Distances to each neighbor in this NeighborsSet.

              -classmethod from_dict(dct, structure: Structure, detailed_voronoi) → Self[source]
              +classmethod from_dict(dct, structure: Structure, detailed_voronoi) → Self[source]

              Reconstructs the NeighborsSet algorithm from its JSON-serializable dict representation, together with the structure and the DetailedVoronoiContainer.

              As an inner (nested) class, the NeighborsSet is not supposed to be used anywhere else that inside the @@ -4483,7 +4478,7 @@

              Submodules
              -get_neighb_voronoi_indices(permutation)[source]
              +get_neighb_voronoi_indices(permutation)[source]

              Get indices in the detailed_voronoi corresponding to the current permutation.

              Parameters:
              @@ -4500,56 +4495,56 @@

              Submodules
              -property info[source]
              +property info[source]

              Summarized information about this NeighborsSet.

              -property neighb_coords[source]
              +property neighb_coords[source]

              Coordinates of neighbors for this NeighborsSet.

              -property neighb_coordsOpt[source]
              +property neighb_coordsOpt[source]

              Optimized access to the coordinates of neighbors for this NeighborsSet.

              -property neighb_sites[source]
              +property neighb_sites[source]

              Neighbors for this NeighborsSet as pymatgen Sites.

              -property neighb_sites_and_indices[source]
              +property neighb_sites_and_indices[source]

              List of neighbors for this NeighborsSet as pymatgen Sites and their index in the original structure.

              -property normalized_angles[source]
              +property normalized_angles[source]

              Normalized angles for each neighbor in this NeighborsSet.

              -property normalized_distances[source]
              +property normalized_distances[source]

              Normalized distances to each neighbor in this NeighborsSet.

              -property source[source]
              +property source[source]

              Returns the source of this NeighborsSet (how it was generated, e.g. from which Voronoi cutoffs, or from hints).

              -voronoi_grid_surface_points(additional_condition=1, other_origins='DO_NOTHING')[source]
              +voronoi_grid_surface_points(additional_condition=1, other_origins='DO_NOTHING')[source]

              Get the surface points in the Voronoi grid for this neighbor from the sources. The general shape of the points should look like a staircase such as in the following figure :

              @@ -4598,7 +4593,7 @@

              Submodules
              -add_neighbors_set(isite, nb_set)[source]
              +add_neighbors_set(isite, nb_set)[source]

              Adds a neighbor set to the list of neighbors sets for this site.

              Parameters:
              @@ -4612,7 +4607,7 @@

              Submodules
              -as_dict()[source]
              +as_dict()[source]

              Bson-serializable dict representation of the StructureEnvironments object.

              Returns:
              @@ -4623,7 +4618,7 @@

              Submodules
              -differences_wrt(other)[source]
              +differences_wrt(other)[source]

              Get differences found in the current StructureEnvironments with respect to another StructureEnvironments.

              Parameters:
              @@ -4637,7 +4632,7 @@

              Submodules
              -classmethod from_dict(dct: dict) → Self[source]
              +classmethod from_dict(dct: dict) → Self[source]

              Reconstructs the StructureEnvironments object from a dict representation of the StructureEnvironments created using the as_dict method.

              @@ -4652,7 +4647,7 @@

              Submodules
              -get_coordination_environments(isite, cn, nb_set)[source]
              +get_coordination_environments(isite, cn, nb_set)[source]

              Get the ChemicalEnvironments for a given site, coordination and neighbors set.

              Parameters:
              @@ -4670,7 +4665,7 @@

              Submodules
              -get_csm(isite, mp_symbol)[source]
              +get_csm(isite, mp_symbol)[source]

              Get the continuous symmetry measure for a given site in the given coordination environment.

              Parameters:
              @@ -4687,7 +4682,7 @@

              Submodules
              -get_csm_and_maps(isite, max_csm=8.0, figsize=None, symmetry_measure_type=None) → tuple[Figure, Axes] | None[source]
              +get_csm_and_maps(isite, max_csm=8.0, figsize=None, symmetry_measure_type=None) → tuple[Figure, Axes] | None[source]

              Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure as the value for the color of that distfactor/angfactor set.

              @@ -4708,7 +4703,7 @@

              Submodules
              -get_csms(isite, mp_symbol) → list[source]
              +get_csms(isite, mp_symbol) → list[source]

              Get the continuous symmetry measure(s) of site with index isite with respect to the perfect coordination environment with mp_symbol. For some environments, a given mp_symbol might not be available (if there is no voronoi parameters leading to a number of neighbors corresponding to @@ -4733,7 +4728,7 @@

              Submodules
              -get_environments_figure(isite, plot_type=None, title='Coordination numbers', max_dist=2.0, colormap=None, figsize=None, strategy=None)[source]
              +get_environments_figure(isite, plot_type=None, title='Coordination numbers', max_dist=2.0, colormap=None, figsize=None, strategy=None)[source]

              Plotting of the coordination environments of a given site for all the distfactor/angfactor regions. The chemical environments with the lowest continuous symmetry measure is shown for each distfactor/angfactor region as the value for the color of that distfactor/angfactor region (using a colormap).

              @@ -4763,7 +4758,7 @@

              Submodules
              -init_neighbors_sets(isite, additional_conditions=None, valences=None)[source]
              +init_neighbors_sets(isite, additional_conditions=None, valences=None)[source]

              Initialize the list of neighbors sets for the current site.

              Parameters:
              @@ -4780,7 +4775,7 @@

              Submodules
              -plot_csm_and_maps(isite, max_csm=8.0)[source]
              +plot_csm_and_maps(isite, max_csm=8.0)[source]

              Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure as the value for the color of that distfactor/angfactor set.

              @@ -4796,7 +4791,7 @@

              Submodules
              -plot_environments(isite, plot_type=None, title='Coordination numbers', max_dist=2.0, figsize=None, strategy=None)[source]
              +plot_environments(isite, plot_type=None, title='Coordination numbers', max_dist=2.0, figsize=None, strategy=None)[source]

              Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure as the value for the color of that distfactor/angfactor set.

              @@ -4819,7 +4814,7 @@

              Submodules
              -save_environments_figure(isite, imagename='image.png', plot_type=None, title='Coordination numbers', max_dist=2.0, figsize=None)[source]
              +save_environments_figure(isite, imagename='image.png', plot_type=None, title='Coordination numbers', max_dist=2.0, figsize=None)[source]

              Save the environments figure to a given file.

              Parameters:
              @@ -4840,7 +4835,7 @@

              Submodules
              -update_coordination_environments(isite, cn, nb_set, ce)[source]
              +update_coordination_environments(isite, cn, nb_set, ce)[source]

              Updates the coordination environment for this site, coordination and neighbor set.

              Parameters:
              @@ -4856,7 +4851,7 @@

              Submodules
              -update_site_info(isite, info_dict)[source]
              +update_site_info(isite, info_dict)[source]

              Update information about this site.

              Parameters:
              @@ -4876,7 +4871,7 @@

              Submodules
              -class DetailedVoronoiContainer(structure=None, voronoi_list2=None, voronoi_cutoff=10.0, isites=None, normalized_distance_tolerance=1e-05, normalized_angle_tolerance=0.001, additional_conditions=None, valences=None, maximum_distance_factor=None, minimum_angle_factor=None)[source]
              +class DetailedVoronoiContainer(structure=None, voronoi_list2=None, voronoi_cutoff=10.0, isites=None, normalized_distance_tolerance=1e-05, normalized_angle_tolerance=0.001, additional_conditions=None, valences=None, maximum_distance_factor=None, minimum_angle_factor=None)[source]

              Bases: MSONable

              Store the full Voronoi of a given structure.

              Constructor for the VoronoiContainer object. Either a structure is given, in which case the Voronoi is @@ -4902,12 +4897,12 @@

              Submodules
              -AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]
              +AC = <pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions object>[source]

              -as_dict()[source]
              +as_dict()[source]

              Bson-serializable dict representation of the VoronoiContainer.

              Returns:
              @@ -4918,22 +4913,22 @@

              Submodules
              -default_normalized_angle_tolerance = 0.001[source]
              +default_normalized_angle_tolerance = 0.001[source]

              -default_normalized_distance_tolerance = 1e-05[source]
              +default_normalized_distance_tolerance = 1e-05[source]
              -default_voronoi_cutoff = 10.0[source]
              +default_voronoi_cutoff = 10.0[source]
              -classmethod from_dict(dct: dict) → Self[source]
              +classmethod from_dict(dct: dict) → Self[source]

              Reconstructs the VoronoiContainer object from a dict representation of the VoronoiContainer created using the as_dict method.

              @@ -4948,7 +4943,7 @@

              Submodules
              -get_rdf_figure(isite, normalized=True, figsize=None, step_function=None)[source]
              +get_rdf_figure(isite, normalized=True, figsize=None, step_function=None)[source]

              Get the Radial Distribution Figure for a given site.

              Parameters:
              @@ -4970,7 +4965,7 @@

              Submodules
              -get_sadf_figure(isite, normalized=True, figsize=None, step_function=None)[source]
              +get_sadf_figure(isite, normalized=True, figsize=None, step_function=None)[source]

              Get the Solid Angle Distribution Figure for a given site.

              Parameters:
              @@ -4992,7 +4987,7 @@

              Submodules
              -is_close_to(other, rtol=0.0, atol=1e-08) → bool[source]
              +is_close_to(other, rtol=0.0, atol=1e-08) → bool[source]

              Whether two DetailedVoronoiContainer objects are close to each other.

              Parameters:
              @@ -5013,7 +5008,7 @@

              Submodules
              -maps_and_surfaces(isite, surface_calculation_type=None, max_dist=2.0, additional_conditions=None)[source]
              +maps_and_surfaces(isite, surface_calculation_type=None, max_dist=2.0, additional_conditions=None)[source]

              Get the different surfaces and their cn_map corresponding to the different distance-angle cutoffs for a given site.

              @@ -5033,7 +5028,7 @@

              Submodules
              -maps_and_surfaces_bounded(isite, surface_calculation_options=None, additional_conditions=None)[source]
              +maps_and_surfaces_bounded(isite, surface_calculation_options=None, additional_conditions=None)[source]

              Get the different surfaces (using boundaries) and their cn_map corresponding to the different distance-angle cutoffs for a given site.

              @@ -5052,7 +5047,7 @@

              Submodules
              -neighbors(isite, distfactor, angfactor, additional_condition=None)[source]
              +neighbors(isite, distfactor, angfactor, additional_condition=None)[source]

              Get the neighbors of a given site corresponding to a given distance and angle factor.

              Parameters:
              @@ -5071,7 +5066,7 @@

              Submodules
              -neighbors_surfaces(isite, surface_calculation_type=None, max_dist=2.0)[source]
              +neighbors_surfaces(isite, surface_calculation_type=None, max_dist=2.0)[source]

              Get the different surfaces corresponding to the different distance-angle cutoffs for a given site.

              Parameters:
              @@ -5089,7 +5084,7 @@

              Submodules
              -neighbors_surfaces_bounded(isite, surface_calculation_options=None)[source]
              +neighbors_surfaces_bounded(isite, surface_calculation_options=None)[source]

              Get the different surfaces (using boundaries) corresponding to the different distance-angle cutoffs for a given site.

              @@ -5107,7 +5102,7 @@

              Submodules
              -setup_neighbors_distances_and_angles(indices)[source]
              +setup_neighbors_distances_and_angles(indices)[source]

              Initialize the angle and distance separations.

              Parameters:
              @@ -5118,7 +5113,7 @@

              Submodules
              -setup_voronoi_list(indices, voronoi_cutoff)[source]
              +setup_voronoi_list(indices, voronoi_cutoff)[source]

              Set up of the voronoi list of neighbors by calling qhull.

              Parameters:
              @@ -5135,7 +5130,7 @@

              Submodules
              -to_bson_voronoi_list2()[source]
              +to_bson_voronoi_list2()[source]

              Transforms the voronoi_list into a vlist + bson_nb_voro_list, that are BSON-encodable.

              Returns:
              @@ -5146,7 +5141,7 @@

              Submodules
              -voronoi_parameters_bounds_and_limits(isite, plot_type, max_dist)[source]
              +voronoi_parameters_bounds_and_limits(isite, plot_type, max_dist)[source]

              Get the different boundaries and limits of the distance and angle factors for the given site.

              Parameters:
              @@ -5166,7 +5161,7 @@

              Submodules
              -from_bson_voronoi_list2(bson_nb_voro_list2: list[PeriodicSite], structure: Structure)[source]
              +from_bson_voronoi_list2(bson_nb_voro_list2: list[PeriodicSite], structure: Structure)[source]

              Get the voronoi_list needed for the VoronoiContainer object from a BSON-encoded voronoi_list.

              Parameters:
              diff --git a/docs/pymatgen.analysis.chemenv.html b/docs/pymatgen.analysis.chemenv.html index cb6fdc392ae..2a32eb29c2e 100644 --- a/docs/pymatgen.analysis.chemenv.html +++ b/docs/pymatgen.analysis.chemenv.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.chemenv package — pymatgen 2025.1.23 documentation + pymatgen.analysis.chemenv package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
              - 2025.1.23 -
              diff --git a/docs/pymatgen.analysis.chemenv.utils.html b/docs/pymatgen.analysis.chemenv.utils.html index 52974cc3978..1f0f3303390 100644 --- a/docs/pymatgen.analysis.chemenv.utils.html +++ b/docs/pymatgen.analysis.chemenv.utils.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.chemenv.utils package — pymatgen 2025.1.23 documentation + pymatgen.analysis.chemenv.utils package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
              - 2025.1.23 -
              @@ -278,7 +273,7 @@

              Submodules
              -class ChemEnvConfig(package_options=None)[source]
              +class ChemEnvConfig(package_options=None)[source]

              Bases: object

              Store the configuration of the chemenv package: - Materials project access @@ -291,12 +286,12 @@

              Submodules
              -DEFAULT_PACKAGE_OPTIONS: ClassVar = {'default_max_distance_factor': 1.5, 'default_strategy': {'strategy': 'SimplestChemenvStrategy', 'strategy_options': {'additional_condition': 1, 'angle_cutoff': 0.3, 'continuous_symmetry_measure_cutoff': 10, 'distance_cutoff': 1.4}}}[source]
              +DEFAULT_PACKAGE_OPTIONS: ClassVar = {'default_max_distance_factor': 1.5, 'default_strategy': {'strategy': 'SimplestChemenvStrategy', 'strategy_options': {'additional_condition': 1, 'angle_cutoff': 0.3, 'continuous_symmetry_measure_cutoff': 10, 'distance_cutoff': 1.4}}}[source]

              -classmethod auto_load(root_dir=None)[source]
              +classmethod auto_load(root_dir=None)[source]

              Autoload options.

              Parameters:
              @@ -307,19 +302,19 @@

              Submodules
              -property has_materials_project_access[source]
              +property has_materials_project_access[source]

              Whether MP access is enabled.

              -package_options_description()[source]
              +package_options_description()[source]

              Describe package options.

              -save(root_dir=None)[source]
              +save(root_dir=None)[source]

              Save the options.

              Parameters:
              @@ -330,13 +325,13 @@

              Submodules
              -setup()[source]
              +setup()[source]

              Setup the class.

              -setup_package_options()[source]
              +setup_package_options()[source]

              Setup the package options.

              @@ -348,7 +343,7 @@

              Submodules
              -exception AbstractChemenvError(cls, method, msg)[source]
              +exception AbstractChemenvError(cls, method, msg)[source]

              Bases: Exception

              Abstract class for Chemenv errors.

              @@ -364,7 +359,7 @@

              Submodules
              -exception ChemenvError(cls: str, method: str, msg: str)[source]
              +exception ChemenvError(cls: str, method: str, msg: str)[source]

              Bases: Exception

              Chemenv error.

              @@ -380,7 +375,7 @@

              Submodules
              -exception EquivalentSiteSearchError(site)[source]
              +exception EquivalentSiteSearchError(site)[source]

              Bases: AbstractChemenvError

              Equivalent site search error.

              @@ -392,7 +387,7 @@

              Submodules
              -exception NeighborsNotComputedChemenvError(site)[source]
              +exception NeighborsNotComputedChemenvError(site)[source]

              Bases: AbstractChemenvError

              Neighbors not computed error.

              @@ -404,7 +399,7 @@

              Submodules
              -exception SolidAngleError(cosinus)[source]
              +exception SolidAngleError(cosinus)[source]

              Bases: AbstractChemenvError

              Solid angle error.

              @@ -420,7 +415,7 @@

              Submodules
              -class Plane(coefficients, p1=None, p2=None, p3=None)[source]
              +class Plane(coefficients, p1=None, p2=None, p3=None)[source]

              Bases: object

              Describe a plane.

              Initialize a plane from the 4 coefficients a, b, c and d of ax + by + cz + d = 0.

              @@ -431,60 +426,60 @@

              Submodules
              -TEST_2D_POINTS = (array([0., 0.]), array([1., 0.]), array([0., 1.]), array([-1.,  0.]), array([ 0., -1.]), array([0., 2.]), array([2., 0.]), array([ 0., -2.]), array([-2.,  0.]), array([1., 1.]), array([2., 2.]), array([-1., -1.]), array([-2., -2.]), array([1., 2.]), array([ 1., -2.]), array([-1.,  2.]), array([-1., -2.]), array([2., 1.]), array([ 2., -1.]), array([-2.,  1.]), array([-2., -1.]))[source]
              +TEST_2D_POINTS = (array([0., 0.]), array([1., 0.]), array([0., 1.]), array([-1.,  0.]), array([ 0., -1.]), array([0., 2.]), array([2., 0.]), array([ 0., -2.]), array([-2.,  0.]), array([1., 1.]), array([2., 2.]), array([-1., -1.]), array([-2., -2.]), array([1., 2.]), array([ 1., -2.]), array([-1.,  2.]), array([-1., -2.]), array([2., 1.]), array([ 2., -1.]), array([-2.,  1.]), array([-2., -1.]))[source]

              -property a[source]
              +property a[source]

              Coefficient a of the plane.

              -property abcd[source]
              +property abcd[source]

              A tuple with the plane coefficients.

              -property b[source]
              +property b[source]

              Coefficient b of the plane.

              -property c[source]
              +property c[source]

              Coefficient c of the plane.

              -property coefficients[source]
              +property coefficients[source]

              A copy of the plane coefficients as a numpy array.

              -property crosses_origin[source]
              +property crosses_origin[source]

              Whether this plane crosses the origin (i.e. coefficient d is 0.0).

              -property d[source]
              +property d[source]

              Coefficient d of the plane.

              -property distance_to_origin[source]
              +property distance_to_origin[source]

              Distance of the plane to the origin.

              -distance_to_point(point)[source]
              +distance_to_point(point)[source]

              Compute the absolute distance from the plane to the point.

              Parameters:
              @@ -498,7 +493,7 @@

              Submodules
              -distances(points)[source]
              +distances(points)[source]

              Compute the distances from the plane to each of the points. Positive distances are on the side of the normal of the plane while negative distances are on the other side.

              @@ -514,7 +509,7 @@

              Submodules
              -distances_indices_groups(points, delta=None, delta_factor=0.05, sign=False)[source]
              +distances_indices_groups(points, delta=None, delta_factor=0.05, sign=False)[source]

              Compute the distances from the plane to each of the points. Positive distances are on the side of the normal of the plane while negative distances are on the other side. Indices sorting the points from closest to furthest is also computed. Grouped indices are also given, for which indices of the distances that are @@ -541,7 +536,7 @@

              Submodules
              -distances_indices_sorted(points, sign=False)[source]
              +distances_indices_sorted(points, sign=False)[source]

              Compute the distances from the plane to each of the points. Positive distances are on the side of the normal of the plane while negative distances are on the other side. Indices sorting the points from closest to furthest is also computed.

              @@ -562,7 +557,7 @@

              Submodules
              -fit_error(points, fit='least_square_distance')[source]
              +fit_error(points, fit='least_square_distance')[source]

              Evaluate the error for a list of points with respect to this plane.

              Parameters:
              @@ -579,7 +574,7 @@

              Submodules
              -fit_least_square_distance_error(points)[source]
              +fit_least_square_distance_error(points)[source]

              Evaluate the sum of squared distances error for a list of points with respect to this plane.

              Parameters:
              @@ -593,7 +588,7 @@

              Submodules
              -fit_maximum_distance_error(points)[source]
              +fit_maximum_distance_error(points)[source]

              Evaluate the max distance error for a list of points with respect to this plane.

              Parameters:
              @@ -607,7 +602,7 @@

              Submodules
              -classmethod from_2points_and_origin(p1, p2) → Self[source]
              +classmethod from_2points_and_origin(p1, p2) → Self[source]

              Initialize plane from two points and the origin.

              Parameters:
              @@ -624,7 +619,7 @@

              Submodules
              -classmethod from_3points(p1, p2, p3) → Self[source]
              +classmethod from_3points(p1, p2, p3) → Self[source]

              Initialize plane from three points.

              Parameters:
              @@ -642,7 +637,7 @@

              Submodules
              -classmethod from_coefficients(a, b, c, d) → Self[source]
              +classmethod from_coefficients(a, b, c, d) → Self[source]

              Initialize plane from its coefficients.

              Parameters:
              @@ -661,7 +656,7 @@

              Submodules
              -classmethod from_npoints(points, best_fit='least_square_distance') → Self[source]
              +classmethod from_npoints(points, best_fit='least_square_distance') → Self[source]

              Initialize plane from a list of points.

              If the number of points is larger than 3, will use a least square fitting or max distance fitting.

              @@ -679,7 +674,7 @@

              Submodules
              -classmethod from_npoints_least_square_distance(points) → Self[source]
              +classmethod from_npoints_least_square_distance(points) → Self[source]

              Initialize plane from a list of points using a least square fitting procedure.

              Parameters:
              @@ -693,7 +688,7 @@

              Submodules
              -classmethod from_npoints_maximum_distance(points) → Self[source]
              +classmethod from_npoints_maximum_distance(points) → Self[source]

              Initialize plane from a list of points using a max distance fitting procedure.

              Parameters:
              @@ -707,7 +702,7 @@

              Submodules
              -indices_separate(points, dist_tolerance)[source]
              +indices_separate(points, dist_tolerance)[source]

              Get three lists containing the indices of the points lying on one side of the plane, on the plane and on the other side of the plane. The dist_tolerance parameter controls the tolerance to which a point is considered to lie on the plane or not (distance to the plane).

              @@ -728,7 +723,7 @@

              Submodules
              -init_3points(non_zeros, zeros)[source]
              +init_3points(non_zeros, zeros)[source]

              Initialize three random points on this plane.

              Parameters:
              @@ -742,7 +737,7 @@

              Submodules
              -is_in_list(plane_list) → bool[source]
              +is_in_list(plane_list) → bool[source]

              Checks whether the plane is identical to one of the Planes in the plane_list list of Planes.

              Parameters:
              @@ -759,7 +754,7 @@

              Submodules
              -is_in_plane(pp, dist_tolerance) → bool[source]
              +is_in_plane(pp, dist_tolerance) → bool[source]

              Determines if point pp is in the plane within the tolerance dist_tolerance.

              Parameters:
              @@ -779,7 +774,7 @@

              Submodules
              -is_same_plane_as(plane) → bool[source]
              +is_same_plane_as(plane) → bool[source]

              Checks whether the plane is identical to another Plane “plane”.

              Parameters:
              @@ -796,7 +791,7 @@

              Submodules
              -orthonormal_vectors()[source]
              +orthonormal_vectors()[source]

              Get a list of three orthogonal vectors, the two first being parallel to the plane and the third one is the normal vector of the plane.

              @@ -811,7 +806,7 @@

              Submodules
              -classmethod perpendicular_bisector(p1, p2) → Self[source]
              +classmethod perpendicular_bisector(p1, p2) → Self[source]

              Initialize a plane from the perpendicular bisector of two points.

              The perpendicular bisector of two points is the plane perpendicular to the vector joining these two points and passing through the middle of the segment joining the two points.

              @@ -830,7 +825,7 @@

              Submodules
              -project_and_to2dim(pps, plane_center)[source]
              +project_and_to2dim(pps, plane_center)[source]

              Projects the list of points pps to the plane and changes the basis from 3D to the 2D basis of the plane.

              Parameters:
              @@ -844,7 +839,7 @@

              Submodules
              -project_and_to2dim_ordered_indices(pps, plane_center='mean')[source]
              +project_and_to2dim_ordered_indices(pps, plane_center='mean')[source]

              Projects each points in the point list pps on plane and returns the indices that would sort the list of projected points in anticlockwise order.

              @@ -859,7 +854,7 @@

              Submodules
              -projectionpoints(pps)[source]
              +projectionpoints(pps)[source]

              Projects each points in the point list pps on plane and returns the list of projected points.

              Parameters:
              @@ -875,7 +870,7 @@

              Submodules
              -anticlockwise_sort(pps)[source]
              +anticlockwise_sort(pps)[source]

              Sort a list of 2D points in anticlockwise order.

              Parameters:
              @@ -889,7 +884,7 @@

              Submodules
              -anticlockwise_sort_indices(pps)[source]
              +anticlockwise_sort_indices(pps)[source]

              Get the indices that would sort a list of 2D points in anticlockwise order.

              Parameters:
              @@ -903,7 +898,7 @@

              Submodules
              -changebasis(uu, vv, nn, pps)[source]
              +changebasis(uu, vv, nn, pps)[source]

              For a list of points given in standard coordinates (in terms of e1, e2 and e3), returns the same list expressed in the basis (uu, vv, nn), which is supposed to be orthonormal.

              @@ -923,7 +918,7 @@

              Submodules
              -collinear(p1, p2, p3=None, tolerance=0.25)[source]
              +collinear(p1, p2, p3=None, tolerance=0.25)[source]

              Checks if the three points p1, p2 and p3 are collinear or not within a given tolerance. The collinearity is checked by computing the area of the triangle defined by the three points p1, p2 and p3. If the area of this triangle is less than (tolerance x largest_triangle), then the three points are considered collinear. The @@ -951,7 +946,7 @@

              Submodules
              -diamond_functions(xx, yy, y_x0, x_y0)[source]
              +diamond_functions(xx, yy, y_x0, x_y0)[source]

              Method that creates two upper and lower functions based on points xx and yy as well as intercepts defined by y_x0 and x_y0. The resulting functions form kind of a distorted diamond-like structure aligned from @@ -1001,7 +996,7 @@

              Submodules
              -function_comparison(f1, f2, x1, x2, numpoints_check=500)[source]
              +function_comparison(f1, f2, x1, x2, numpoints_check=500)[source]

              Method that compares two functions.

              Parameters:
              @@ -1030,7 +1025,7 @@

              Submodules
              -get_lower_and_upper_f(surface_calculation_options)[source]
              +get_lower_and_upper_f(surface_calculation_options)[source]

              Get the lower and upper functions defining a surface in the distance-angle space of neighbors.

              Parameters:
              @@ -1044,7 +1039,7 @@

              Submodules
              -is_anion_cation_bond(valences, ii, jj) → bool[source]
              +is_anion_cation_bond(valences, ii, jj) → bool[source]

              Checks if two given sites are an anion and a cation.

              Parameters:
              @@ -1065,7 +1060,7 @@

              Submodules
              -matrixTimesVector(MM, aa)[source]
              +matrixTimesVector(MM, aa)[source]
              Parameters:
                @@ -1081,7 +1076,7 @@

                Submodules
                -quarter_ellipsis_functions(xx: ArrayLike, yy: ArrayLike) → dict[str, Callable][source]
                +quarter_ellipsis_functions(xx: ArrayLike, yy: ArrayLike) → dict[str, Callable][source]

                Method that creates two quarter-ellipse functions based on points xx and yy. The ellipsis is supposed to be aligned with the axes. The two ellipsis pass through the two points xx and yy.

                @@ -1099,7 +1094,7 @@

                Submodules
                -rectangle_surface_intersection(rectangle, f_lower, f_upper, bounds_lower=None, bounds_upper=None, check=True, numpoints_check=500)[source]
                +rectangle_surface_intersection(rectangle, f_lower, f_upper, bounds_lower=None, bounds_upper=None, check=True, numpoints_check=500)[source]

                Method to calculate the surface of the intersection of a rectangle (aligned with axes) and another surface defined by two functions f_lower and f_upper.

                @@ -1122,7 +1117,7 @@

                Submodules
                -rotateCoords(coords, R)[source]
                +rotateCoords(coords, R)[source]

                Rotate the list of points using rotation matrix R.

                Parameters:
                @@ -1139,7 +1134,7 @@

                Submodules
                -rotateCoordsOpt(coords, R)[source]
                +rotateCoordsOpt(coords, R)[source]

                Rotate the list of points using rotation matrix R.

                Parameters:
                @@ -1156,7 +1151,7 @@

                Submodules
                -separation_in_list(separation_indices, separation_indices_list)[source]
                +separation_in_list(separation_indices, separation_indices_list)[source]

                Checks if the separation indices of a plane are already in the list.

                Parameters:
                @@ -1176,7 +1171,7 @@

                Submodules
                -solid_angle(center, coords)[source]
                +solid_angle(center, coords)[source]

                Helper method to calculate the solid angle of a set of coords from the center.

                Parameters:
                @@ -1193,7 +1188,7 @@

                Submodules
                -sort_separation(separation)[source]
                +sort_separation(separation)[source]

                Sort a separation.

                Parameters:
                @@ -1207,7 +1202,7 @@

                Submodules
                -sort_separation_tuple(separation)[source]
                +sort_separation_tuple(separation)[source]

                Sort a separation.

                Parameters:
                @@ -1221,7 +1216,7 @@

                Submodules
                -spline_functions(lower_points, upper_points, degree=3)[source]
                +spline_functions(lower_points, upper_points, degree=3)[source]

                Method that creates two (upper and lower) spline functions based on points lower_points and upper_points.

                Parameters:
                @@ -1239,7 +1234,7 @@

                Submodules
                -vectorsToMatrix(aa, bb)[source]
                +vectorsToMatrix(aa, bb)[source]

                Performs the vector multiplication of the elements of two vectors, constructing the 3x3 matrix.

                Parameters:
                @@ -1263,77 +1258,77 @@

                Submodules
                -class AdditionalConditions[source]
                +class AdditionalConditions[source]

                Bases: object

                Additional conditions that can be used to filter coordination environments.

                -ALL = (0, 1, 2, 3, 4)[source]
                +ALL = (0, 1, 2, 3, 4)[source]
                -CONDITION_DESCRIPTION: ClassVar = {0: 'No additional condition', 1: 'Only anion-cation bonds', 2: 'No element-element bonds (same elements)', 3: 'Only anion-cation bonds and no element-element bonds (same elements)', 4: 'Only element-oxygen bonds'}[source]
                +CONDITION_DESCRIPTION: ClassVar = {0: 'No additional condition', 1: 'Only anion-cation bonds', 2: 'No element-element bonds (same elements)', 3: 'Only anion-cation bonds and no element-element bonds (same elements)', 4: 'Only element-oxygen bonds'}[source]
                -NONE = 0[source]
                +NONE = 0[source]
                -NO_AC = 0[source]
                +NO_AC = 0[source]
                -NO_ADDITIONAL_CONDITION = 0[source]
                +NO_ADDITIONAL_CONDITION = 0[source]
                -NO_E2SEB = 2[source]
                +NO_E2SEB = 2[source]
                -NO_ELEMENT_TO_SAME_ELEMENT_BONDS = 2[source]
                +NO_ELEMENT_TO_SAME_ELEMENT_BONDS = 2[source]
                -ONLY_ACB = 1[source]
                +ONLY_ACB = 1[source]
                -ONLY_ACB_AND_NO_E2SEB = 3[source]
                +ONLY_ACB_AND_NO_E2SEB = 3[source]
                -ONLY_ANION_CATION_BONDS = 1[source]
                +ONLY_ANION_CATION_BONDS = 1[source]
                -ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS = 3[source]
                +ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS = 3[source]
                -ONLY_E2OB = 4[source]
                +ONLY_E2OB = 4[source]
                -ONLY_ELEMENT_TO_OXYGEN_BONDS = 4[source]
                +ONLY_ELEMENT_TO_OXYGEN_BONDS = 4[source]
                -check_condition(condition, structure: Structure, parameters)[source]
                +check_condition(condition, structure: Structure, parameters)[source]
                Parameters:
                -evaluate(value)[source]
                +evaluate(value)[source]

                Evaluate the ratio function for the given value.

                Parameters:
                @@ -1386,7 +1381,7 @@

                Submodules
                -classmethod from_dict(dct: dict) → Self[source]
                +classmethod from_dict(dct: dict) → Self[source]

                Construct ratio function from dict.

                Parameters:
                @@ -1397,7 +1392,7 @@

                Submodules
                -setup_parameters(options_dict)[source]
                +setup_parameters(options_dict)[source]

                Set up the parameters for this ratio function.

                Parameters:
                @@ -1410,7 +1405,7 @@

                Submodules
                -class CSMFiniteRatioFunction(function, options_dict=None)[source]
                +class CSMFiniteRatioFunction(function, options_dict=None)[source]

                Bases: AbstractRatioFunction

                Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).

                Uses “finite” ratio functions.

                @@ -1428,12 +1423,12 @@

                Submodules
                -ALLOWED_FUNCTIONS: ClassVar = {'power2_decreasing_exp': ['max_csm', 'alpha'], 'smootherstep': ['lower_csm', 'upper_csm'], 'smoothstep': ['lower_csm', 'upper_csm']}[source]
                +ALLOWED_FUNCTIONS: ClassVar = {'power2_decreasing_exp': ['max_csm', 'alpha'], 'smootherstep': ['lower_csm', 'upper_csm'], 'smoothstep': ['lower_csm', 'upper_csm']}[source]

                -fractions(data)[source]
                +fractions(data)[source]

                Get the fractions from the CSM ratio function applied to the data.

                Parameters:
                @@ -1447,7 +1442,7 @@

                Submodules
                -mean_estimator(data)[source]
                +mean_estimator(data)[source]

                Get the weighted CSM using this CSM ratio function applied to the data.

                Parameters:
                @@ -1461,7 +1456,7 @@

                Submodules
                -power2_decreasing_exp(vals)[source]
                +power2_decreasing_exp(vals)[source]

                Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.

                The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant correspond to the “alpha” parameter.

                @@ -1477,7 +1472,7 @@

                Submodules
                -ratios(data)[source]
                +ratios(data)[source]

                Get the fractions from the CSM ratio function applied to the data.

                Parameters:
                @@ -1491,7 +1486,7 @@

                Submodules
                -smootherstep(vals)[source]
                +smootherstep(vals)[source]

                Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.

                The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.

                @@ -1506,7 +1501,7 @@

                Submodules
                -smoothstep(vals)[source]
                +smoothstep(vals)[source]

                Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.

                The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.

                @@ -1523,7 +1518,7 @@

                Submodules
                -class CSMInfiniteRatioFunction(function, options_dict=None)[source]
                +class CSMInfiniteRatioFunction(function, options_dict=None)[source]

                Bases: AbstractRatioFunction

                Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).

                Uses “infinite” ratio functions.

                @@ -1541,12 +1536,12 @@

                Submodules
                -ALLOWED_FUNCTIONS: ClassVar = {'power2_inverse_decreasing': ['max_csm'], 'power2_inverse_power2_decreasing': ['max_csm']}[source]
                +ALLOWED_FUNCTIONS: ClassVar = {'power2_inverse_decreasing': ['max_csm'], 'power2_inverse_power2_decreasing': ['max_csm']}[source]

                -fractions(data)[source]
                +fractions(data)[source]

                Get the fractions from the CSM ratio function applied to the data.

                Parameters:
                @@ -1560,7 +1555,7 @@

                Submodules
                -mean_estimator(data)[source]
                +mean_estimator(data)[source]

                Get the weighted CSM using this CSM ratio function applied to the data.

                Parameters:
                @@ -1574,7 +1569,7 @@

                Submodules
                -power2_inverse_decreasing(vals)[source]
                +power2_inverse_decreasing(vals)[source]

                Get the evaluation of the ratio function f(x)=(x-1)^2 / x.

                The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant correspond to the “alpha” parameter.

                @@ -1590,7 +1585,7 @@

                Submodules
                -power2_inverse_power2_decreasing(vals)[source]
                +power2_inverse_power2_decreasing(vals)[source]

                Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.

                The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant correspond to the “alpha” parameter.

                @@ -1606,7 +1601,7 @@

                Submodules
                -ratios(data)[source]
                +ratios(data)[source]

                Get the fractions from the CSM ratio function applied to the data.

                Parameters:
                @@ -1622,7 +1617,7 @@

                Submodules
                -class DeltaCSMRatioFunction(function, options_dict=None)[source]
                +class DeltaCSMRatioFunction(function, options_dict=None)[source]

                Bases: AbstractRatioFunction

                Concrete implementation of a series of ratio functions applied to differences of continuous symmetry measures (DeltaCSM).

                @@ -1641,12 +1636,12 @@

                Submodules
                -ALLOWED_FUNCTIONS: ClassVar = {'smootherstep': ['delta_csm_min', 'delta_csm_max']}[source]
                +ALLOWED_FUNCTIONS: ClassVar = {'smootherstep': ['delta_csm_min', 'delta_csm_max']}[source]

                -smootherstep(vals)[source]
                +smootherstep(vals)[source]

                Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.

                The DeltaCSM values (i.e. “x”), are scaled between the “delta_csm_min” and “delta_csm_max” parameters.

                @@ -1663,7 +1658,7 @@

                Submodules
                -class RatioFunction(function, options_dict=None)[source]
                +class RatioFunction(function, options_dict=None)[source]

                Bases: AbstractRatioFunction

                Concrete implementation of a series of ratio functions.

                Constructor for AbstractRatioFunction.

                @@ -1677,12 +1672,12 @@

                Submodules
                -ALLOWED_FUNCTIONS: ClassVar = {'inverse_smootherstep': ['lower', 'upper'], 'inverse_smoothstep': ['lower', 'upper'], 'power2_decreasing_exp': ['max', 'alpha'], 'power2_inverse_decreasing': ['max'], 'power2_inverse_power2_decreasing': ['max'], 'smootherstep': ['lower', 'upper'], 'smoothstep': ['lower', 'upper']}[source]
                +ALLOWED_FUNCTIONS: ClassVar = {'inverse_smootherstep': ['lower', 'upper'], 'inverse_smoothstep': ['lower', 'upper'], 'power2_decreasing_exp': ['max', 'alpha'], 'power2_inverse_decreasing': ['max'], 'power2_inverse_power2_decreasing': ['max'], 'smootherstep': ['lower', 'upper'], 'smoothstep': ['lower', 'upper']}[source]

                -inverse_smootherstep(vals)[source]
                +inverse_smootherstep(vals)[source]

                Get the evaluation of the “inverse” smootherstep ratio function: f(x)=1-(6*x^5-15*x^4+10*x^3).

                The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.

                @@ -1697,7 +1692,7 @@

                Submodules
                -inverse_smoothstep(vals)[source]
                +inverse_smoothstep(vals)[source]

                Get the evaluation of the “inverse” smoothstep ratio function: f(x)=1-(3*x^2-2*x^3).

                The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.

                @@ -1712,7 +1707,7 @@

                Submodules
                -power2_decreasing_exp(vals)[source]
                +power2_decreasing_exp(vals)[source]

                Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.

                The values (i.e. “x”), are scaled to the “max” parameter. The “a” constant correspond to the “alpha” parameter.

                @@ -1728,7 +1723,7 @@

                Submodules
                -power2_inverse_decreasing(vals)[source]
                +power2_inverse_decreasing(vals)[source]

                Get the evaluation of the ratio function f(x)=(x-1)^2 / x.

                The values (i.e. “x”), are scaled to the “max” parameter.

                @@ -1743,7 +1738,7 @@

                Submodules
                -power2_inverse_power2_decreasing(vals)[source]
                +power2_inverse_power2_decreasing(vals)[source]

                Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.

                The values (i.e. “x”), are scaled to the “max” parameter.

                @@ -1758,7 +1753,7 @@

                Submodules
                -smootherstep(vals)[source]
                +smootherstep(vals)[source]

                Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.

                The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.

                @@ -1773,7 +1768,7 @@

                Submodules
                -smoothstep(vals)[source]
                +smoothstep(vals)[source]

                Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.

                The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.

                @@ -1794,7 +1789,7 @@

                Submodules
                -class MultiGraphCycle(nodes, edge_indices, validate=True, ordered=None)[source]
                +class MultiGraphCycle(nodes, edge_indices, validate=True, ordered=None)[source]

                Bases: MSONable

                Describe a cycle in a multigraph.

                nodes are the nodes of the cycle and edge_indices are the indices of the edges in the cycle. @@ -1818,7 +1813,7 @@

                Submodules
                -order(raise_on_fail: bool = True)[source]
                +order(raise_on_fail: bool = True)[source]

                Orders the SimpleGraphCycle.

                The ordering is performed such that the first node is the “lowest” one and the second node is the lowest one of the two neighbor nodes of the @@ -1833,7 +1828,7 @@

                Submodules
                -validate(check_strict_ordering=False)[source]
                +validate(check_strict_ordering=False)[source]
                Parameters:

                check_strict_ordering

                @@ -1845,7 +1840,7 @@

                Submodules
                -class SimpleGraphCycle(nodes, validate=True, ordered=None)[source]
                +class SimpleGraphCycle(nodes, validate=True, ordered=None)[source]

                Bases: MSONable

                Describe a cycle in a simple graph (graph without multiple edges).

                Note that the convention used here is the networkx convention for which simple graphs allow @@ -1865,13 +1860,13 @@

                Submodules
                -as_dict() → dict[source]
                +as_dict() → dict[source]

                MSONable dict.

                -classmethod from_dict(dct: dict, validate: bool = False) → Self[source]
                +classmethod from_dict(dct: dict, validate: bool = False) → Self[source]

                Serialize from dict.

                Parameters:
                @@ -1885,7 +1880,7 @@

                Submodules
                -classmethod from_edges(edges, edges_are_ordered: bool = True) → Self[source]
                +classmethod from_edges(edges, edges_are_ordered: bool = True) → Self[source]

                Construct SimpleGraphCycle from a list edges.

                By default, the edges list is supposed to be ordered as it will be much faster to construct the cycle. If edges_are_ordered is set to @@ -1895,7 +1890,7 @@

                Submodules
                -order(raise_on_fail=True)[source]
                +order(raise_on_fail=True)[source]

                Orders the SimpleGraphCycle.

                The ordering is performed such that the first node is the “lowest” one and the second node is the lowest one of the two neighbor nodes of the first node. If @@ -1909,7 +1904,7 @@

                Submodules
                -validate(check_strict_ordering=False)[source]
                +validate(check_strict_ordering=False)[source]
                Parameters:

                check_strict_ordering

                @@ -1921,7 +1916,7 @@

                Submodules
                -get_all_elementary_cycles(graph)[source]
                +get_all_elementary_cycles(graph)[source]
                Parameters:

                graph

                @@ -1931,7 +1926,7 @@

                Submodules
                -get_all_simple_paths_edges(graph, source, target, cutoff=None, data=True)[source]
                +get_all_simple_paths_edges(graph, source, target, cutoff=None, data=True)[source]

                Get all the simple path and edges.

                Parameters:
                @@ -1948,7 +1943,7 @@

                Submodules
                -get_delta(node1, node2, edge_data)[source]
                +get_delta(node1, node2, edge_data)[source]

                Get the delta.

                Parameters:
                @@ -1967,7 +1962,7 @@

                Submodules
                -cosinus_step(xx, edges=None, inverse=False)[source]
                +cosinus_step(xx, edges=None, inverse=False)[source]
                Parameters:
                  @@ -1981,7 +1976,7 @@

                  Submodules
                  -divisors(n)[source]
                  +divisors(n)[source]

                  From a given natural integer, returns the list of divisors in ascending order.

                  Parameters:
                  @@ -1995,7 +1990,7 @@

                  Submodules
                  -get_center_of_arc(p1, p2, radius)[source]
                  +get_center_of_arc(p1, p2, radius)[source]
                  Parameters:
                    @@ -2009,7 +2004,7 @@

                    Submodules
                    -get_linearly_independent_vectors(vectors: list[ArrayLike]) → list[np.ndarray][source]
                    +get_linearly_independent_vectors(vectors: list[ArrayLike]) → list[np.ndarray][source]
                    Parameters:

                    vectors (list[ArrayLike]) – List of vectors.

                    @@ -2019,7 +2014,7 @@

                    Submodules
                    -normal_cdf_step(xx, mean, scale)[source]
                    +normal_cdf_step(xx, mean, scale)[source]
                    Parameters:
                      @@ -2033,7 +2028,7 @@

                      Submodules
                      -power2_decreasing_exp(xx, edges=None, alpha=1.0)[source]
                      +power2_decreasing_exp(xx, edges=None, alpha=1.0)[source]
                      Parameters:
                        @@ -2047,7 +2042,7 @@

                        Submodules
                        -power2_inverse_decreasing(xx, edges=None, prefactor=None)[source]
                        +power2_inverse_decreasing(xx, edges=None, prefactor=None)[source]
                        Parameters:
                          @@ -2061,7 +2056,7 @@

                          Submodules
                          -power2_inverse_power2_decreasing(xx, edges=None, prefactor=None)[source]
                          +power2_inverse_power2_decreasing(xx, edges=None, prefactor=None)[source]
                          Parameters:
                            @@ -2075,7 +2070,7 @@

                            Submodules
                            -power2_inverse_powern_decreasing(xx, edges=None, prefactor=None, powern=2.0)[source]
                            +power2_inverse_powern_decreasing(xx, edges=None, prefactor=None, powern=2.0)[source]
                            Parameters:
                              @@ -2090,7 +2085,7 @@

                              Submodules
                              -power2_tangent_decreasing(xx, edges=None, prefactor=None)[source]
                              +power2_tangent_decreasing(xx, edges=None, prefactor=None)[source]
                              Parameters:
                                @@ -2104,7 +2099,7 @@

                                Submodules
                                -power3_step(xx, edges=None, inverse=False)[source]
                                +power3_step(xx, edges=None, inverse=False)[source]
                                Parameters:
                                  @@ -2118,7 +2113,7 @@

                                  Submodules
                                  -powern_decreasing(xx, edges=None, nn=2)[source]
                                  +powern_decreasing(xx, edges=None, nn=2)[source]
                                  Parameters:
                                    @@ -2132,7 +2127,7 @@

                                    Submodules
                                    -powern_parts_step(xx, edges=None, inverse=False, nn=2)[source]
                                    +powern_parts_step(xx, edges=None, inverse=False, nn=2)[source]
                                    Parameters:
                                      @@ -2147,7 +2142,7 @@

                                      Submodules
                                      -prime_factors(n: int) → list[int][source]
                                      +prime_factors(n: int) → list[int][source]

                                      Lists prime factors of a given natural integer, from greatest to smallest.

                                      Parameters:
                                      @@ -2161,7 +2156,7 @@

                                      Submodules
                                      -scale_and_clamp(xx, edge0, edge1, clamp0, clamp1)[source]
                                      +scale_and_clamp(xx, edge0, edge1, clamp0, clamp1)[source]
                                      Parameters:
                                        @@ -2177,7 +2172,7 @@

                                        Submodules
                                        -smootherstep(xx, edges=None, inverse=False)[source]
                                        +smootherstep(xx, edges=None, inverse=False)[source]
                                        Parameters:
                                          @@ -2191,7 +2186,7 @@

                                          Submodules
                                          -smoothstep(xx, edges=None, inverse=False)[source]
                                          +smoothstep(xx, edges=None, inverse=False)[source]
                                          Parameters:
                                            @@ -2209,7 +2204,7 @@

                                            Submodules
                                            -compute_environments(chemenv_configuration)[source]
                                            +compute_environments(chemenv_configuration)[source]

                                            Compute the environments.

                                            Parameters:
                                            @@ -2220,7 +2215,7 @@

                                            Submodules
                                            -draw_cg(vis, site, neighbors, cg=None, perm=None, perfect2local_map=None, show_perfect=False, csm_info=None, symmetry_measure_type='csm_wcs_ctwcc', perfect_radius=0.1, show_distorted=True, faces_color_override=None)[source]
                                            +draw_cg(vis, site, neighbors, cg=None, perm=None, perfect2local_map=None, show_perfect=False, csm_info=None, symmetry_measure_type='csm_wcs_ctwcc', perfect_radius=0.1, show_distorted=True, faces_color_override=None)[source]

                                            Draw cg.

                                            Parameters:
                                            @@ -2244,7 +2239,7 @@

                                            Submodules
                                            -visualize(cg, zoom=None, vis=None, factor=1.0, view_index=True, faces_color_override=None)[source]
                                            +visualize(cg, zoom=None, vis=None, factor=1.0, view_index=True, faces_color_override=None)[source]

                                            Visualizing a coordination geometry :param cg: :param zoom: diff --git a/docs/pymatgen.analysis.diffraction.html b/docs/pymatgen.analysis.diffraction.html index a94f7e29a2e..efeeedcee4b 100644 --- a/docs/pymatgen.analysis.diffraction.html +++ b/docs/pymatgen.analysis.diffraction.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.diffraction package — pymatgen 2025.1.23 documentation + pymatgen.analysis.diffraction package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -

                                            - 2025.1.23 -
                                            @@ -149,22 +144,22 @@

                                            Submodules
                                            -class AbstractDiffractionPatternCalculator[source]
                                            +class AbstractDiffractionPatternCalculator[source]

                                            Bases: ABC

                                            Abstract base class for computing the diffraction pattern of a crystal.

                                            -SCALED_INTENSITY_TOL = 0.001[source]
                                            +SCALED_INTENSITY_TOL = 0.001[source]
                                            -TWO_THETA_TOL = 1e-05[source]
                                            +TWO_THETA_TOL = 1e-05[source]
                                            -abstract get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]
                                            +abstract get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]

                                            Calculates the diffraction pattern for a structure.

                                            Parameters:
                                            @@ -187,7 +182,7 @@

                                            Submodules
                                            -get_plot(structure: Structure, two_theta_range: tuple[float, float] = (0, 90), annotate_peaks='compact', ax: plt.Axes = None, with_labels=True, fontsize=16) → plt.Axes[source]
                                            +get_plot(structure: Structure, two_theta_range: tuple[float, float] = (0, 90), annotate_peaks='compact', ax: plt.Axes = None, with_labels=True, fontsize=16) → plt.Axes[source]

                                            Get the diffraction plot as a matplotlib Axes.

                                            Parameters:
                                            @@ -217,7 +212,7 @@

                                            Submodules
                                            -plot_structures(structures, fontsize=6, **kwargs)[source]
                                            +plot_structures(structures, fontsize=6, **kwargs)[source]

                                            Plot diffraction patterns for multiple structures on the same figure.

                                            Parameters:
                                            @@ -276,7 +271,7 @@

                                            Submodules
                                            -show_plot(structure: Structure, **kwargs)[source]
                                            +show_plot(structure: Structure, **kwargs)[source]

                                            Show the diffraction plot.

                                            Parameters:
                                            @@ -299,7 +294,7 @@

                                            Submodules
                                            -class DiffractionPattern(x, y, hkls, d_hkls)[source]
                                            +class DiffractionPattern(x, y, hkls, d_hkls)[source]

                                            Bases: Spectrum

                                            A representation of a diffraction pattern.

                                            @@ -318,19 +313,19 @@

                                            Submodules
                                            -XLABEL = '$2\\Theta$'[source]
                                            +XLABEL = '$2\\Theta$'[source]

                                            -YLABEL = 'Intensity'[source]
                                            +YLABEL = 'Intensity'[source]

                                            -get_unique_families(hkls)[source]
                                            +get_unique_families(hkls)[source]

                                            Get unique families of Miller indices. Families must be permutations of each other.

                                            @@ -352,7 +347,7 @@

                                            Submodules
                                            -class NDCalculator(wavelength=1.54184, symprec: float = 0, debye_waller_factors=None)[source]
                                            +class NDCalculator(wavelength=1.54184, symprec: float = 0, debye_waller_factors=None)[source]

                                            Bases: AbstractDiffractionPatternCalculator

                                            Computes the powder neutron diffraction pattern of a crystal structure. This code is a slight modification of XRDCalculator in @@ -382,7 +377,7 @@

                                            Submodules
                                            -get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]
                                            +get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]

                                            Calculates the powder neutron diffraction pattern for a structure.

                                            Parameters:
                                            @@ -414,7 +409,7 @@

                                            Submodules
                                            -class TEMCalculator(symprec: float | None = None, voltage: float = 200, beam_direction: tuple[int, int, int] = (0, 0, 1), camera_length: int = 160, debye_waller_factors: dict[str, float] | None = None, cs: float = 1)[source]
                                            +class TEMCalculator(symprec: float | None = None, voltage: float = 200, beam_direction: tuple[int, int, int] = (0, 0, 1), camera_length: int = 160, debye_waller_factors: dict[str, float] | None = None, cs: float = 1)[source]

                                            Bases: AbstractDiffractionPatternCalculator

                                            Compute the TEM pattern of a crystal structure for multiple Laue zones. Code partially inspired from XRD calculation implementation. X-ray factor to electron factor

                                            @@ -447,7 +442,7 @@

                                            Submodules
                                            -bragg_angles(interplanar_spacings: dict[tuple[int, int, int], float]) → dict[tuple[int, int, int], float][source]
                                            +bragg_angles(interplanar_spacings: dict[tuple[int, int, int], float]) → dict[tuple[int, int, int], float][source]

                                            Get the Bragg angles for every hkl point passed in (where n = 1).

                                            Parameters:
                                            @@ -464,7 +459,7 @@

                                            Submodules
                                            -cell_intensity(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, float][source]
                                            +cell_intensity(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, float][source]

                                            Calculates cell intensity for each hkl plane. For simplicity’s sake, take I = |F|**2.

                                            Parameters:
                                            @@ -481,7 +476,7 @@

                                            Submodules
                                            -cell_scattering_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, int][source]
                                            +cell_scattering_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, int][source]

                                            Calculates the scattering factor for the whole cell.

                                            Parameters:
                                            @@ -498,7 +493,7 @@

                                            Submodules
                                            -electron_scattering_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[str, dict[Tuple3Ints, float]][source]
                                            +electron_scattering_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[str, dict[Tuple3Ints, float]][source]

                                            Calculates atomic scattering factors for electrons using the Mott-Bethe formula (1st order Born approximation).

                                            Parameters:
                                            @@ -515,7 +510,7 @@

                                            Submodules
                                            -static generate_points(coord_left: int = -10, coord_right: int = 10) → ndarray[source]
                                            +static generate_points(coord_left: int = -10, coord_right: int = 10) → ndarray[source]

                                            Generate a bunch of 3D points that span a cube.

                                            Parameters:
                                            @@ -535,7 +530,7 @@

                                            Submodules
                                            -get_first_point(structure: Structure, points: list) → dict[Tuple3Ints, float][source]
                                            +get_first_point(structure: Structure, points: list) → dict[Tuple3Ints, float][source]

                                            Get the first point to be plotted in the 2D DP, corresponding to maximum d/minimum R.

                                            Parameters:
                                            @@ -552,7 +547,7 @@

                                            Submodules
                                            -static get_interplanar_angle(structure: Structure, p1: Tuple3Ints, p2: Tuple3Ints) → float[source]
                                            +static get_interplanar_angle(structure: Structure, p1: Tuple3Ints, p2: Tuple3Ints) → float[source]

                                            Get the interplanar angle (in degrees) between the normal of two crystal planes. Formulas from International Tables for Crystallography Volume C pp. 2-9.

                                            @@ -571,7 +566,7 @@

                                            Submodules
                                            -get_interplanar_spacings(structure: Structure, points: list[Tuple3Ints] | np.ndarray) → dict[Tuple3Ints, float][source]
                                            +get_interplanar_spacings(structure: Structure, points: list[Tuple3Ints] | np.ndarray) → dict[Tuple3Ints, float][source]
                                            Parameters:
                                              @@ -594,7 +589,7 @@

                                              Submodules
                                              -get_pattern(structure: Structure, scaled: bool | None = None, two_theta_range: tuple[float, float] | None = None) → pd.DataFrame[source]
                                              +get_pattern(structure: Structure, scaled: bool | None = None, two_theta_range: tuple[float, float] | None = None) → pd.DataFrame[source]

                                              Get all relevant TEM DP info in a pandas dataframe.

                                              Parameters:
                                              @@ -612,7 +607,7 @@

                                              Submodules
                                              -get_plot_2d(structure: Structure) → go.Figure[source]
                                              +get_plot_2d(structure: Structure) → go.Figure[source]

                                              Generate the 2D diffraction pattern of the input structure.

                                              Parameters:
                                              @@ -626,7 +621,7 @@

                                              Submodules
                                              -get_plot_2d_concise(structure: Structure) → go.Figure[source]
                                              +get_plot_2d_concise(structure: Structure) → go.Figure[source]

                                              Generate the concise 2D diffraction pattern of the input structure of a smaller size and without layout. Does not display.

                                              @@ -641,7 +636,7 @@

                                              Submodules
                                              -static get_plot_coeffs(p1: tuple[int, int, int], p2: tuple[int, int, int], p3: tuple[int, int, int]) → ndarray[source]
                                              +static get_plot_coeffs(p1: tuple[int, int, int], p2: tuple[int, int, int], p3: tuple[int, int, int]) → ndarray[source]

                                              Calculates coefficients of the vector addition required to generate positions for each DP point by the Moore-Penrose inverse method.

                                              @@ -660,7 +655,7 @@

                                              Submodules
                                              -get_positions(structure: Structure, points: list) → dict[Tuple3Ints, np.ndarray][source]
                                              +get_positions(structure: Structure, points: list) → dict[Tuple3Ints, np.ndarray][source]

                                              Calculates all the positions of each hkl point in the 2D diffraction pattern by vector addition. Distance in centimeters.

                                              @@ -678,7 +673,7 @@

                                              Submodules
                                              -get_s2(bragg_angles: dict[tuple[int, int, int], float]) → dict[tuple[int, int, int], float][source]
                                              +get_s2(bragg_angles: dict[tuple[int, int, int], float]) → dict[tuple[int, int, int], float][source]

                                              Calculates the s squared parameter (= square of sin theta over lambda) for each hkl plane.

                                              Parameters:
                                              @@ -696,7 +691,7 @@

                                              Submodules
                                              -is_parallel(structure: Structure, plane: Tuple3Ints, other_plane: Tuple3Ints) → bool[source]
                                              +is_parallel(structure: Structure, plane: Tuple3Ints, other_plane: Tuple3Ints) → bool[source]

                                              Checks if two hkl planes are parallel in reciprocal space.

                                              Parameters:
                                              @@ -717,7 +712,7 @@

                                              Submodules
                                              -normalized_cell_intensity(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, float][source]
                                              +normalized_cell_intensity(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[Tuple3Ints, float][source]

                                              Normalizes the cell_intensity dict to 1, for use in plotting.

                                              Parameters:
                                              @@ -734,7 +729,7 @@

                                              Submodules
                                              -tem_dots(structure: Structure, points) → list[source]
                                              +tem_dots(structure: Structure, points) → list[source]

                                              Generate all TEM_dot as named tuples that will appear on the 2D diffraction pattern.

                                              Parameters:
                                              @@ -751,7 +746,7 @@

                                              Submodules
                                              -wavelength_rel() → float[source]
                                              +wavelength_rel() → float[source]
                                              Calculates the wavelength of the electron beam with relativistic kinematic effects taken

                                              into account.

                                              @@ -768,7 +763,7 @@

                                              Submodules
                                              -x_ray_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[str, dict[Tuple3Ints, float]][source]
                                              +x_ray_factors(structure: Structure, bragg_angles: dict[Tuple3Ints, float]) → dict[str, dict[Tuple3Ints, float]][source]

                                              Calculates x-ray factors, which are required to calculate atomic scattering factors. Method partially inspired by the equivalent process in the xrd module.

                                              @@ -786,7 +781,7 @@

                                              Submodules
                                              -zone_axis_filter(points: list[tuple[int, int, int]] | ndarray, laue_zone: int = 0) → list[tuple[int, int, int]][source]
                                              +zone_axis_filter(points: list[tuple[int, int, int]] | ndarray, laue_zone: int = 0) → list[tuple[int, int, int]][source]

                                              Filter out all points that exist within the specified Laue zone according to the zone axis rule.

                                              Parameters:
                                              @@ -809,7 +804,7 @@

                                              Submodules
                                              -class XRDCalculator(wavelength='CuKa', symprec: float = 0, debye_waller_factors=None)[source]
                                              +class XRDCalculator(wavelength='CuKa', symprec: float = 0, debye_waller_factors=None)[source]

                                              Bases: AbstractDiffractionPatternCalculator

                                              Computes the XRD pattern of a crystal structure.

                                              This code is implemented by Shyue Ping Ong as part of UCSD’s NANO106 - @@ -873,12 +868,12 @@

                                              Submodules
                                              -AVAILABLE_RADIATION = ('CuKa', 'CuKa2', 'CuKa1', 'CuKb1', 'MoKa', 'MoKa2', 'MoKa1', 'MoKb1', 'CrKa', 'CrKa2', 'CrKa1', 'CrKb1', 'FeKa', 'FeKa2', 'FeKa1', 'FeKb1', 'CoKa', 'CoKa2', 'CoKa1', 'CoKb1', 'AgKa', 'AgKa2', 'AgKa1', 'AgKb1')[source]
                                              +AVAILABLE_RADIATION = ('CuKa', 'CuKa2', 'CuKa1', 'CuKb1', 'MoKa', 'MoKa2', 'MoKa1', 'MoKb1', 'CrKa', 'CrKa2', 'CrKa1', 'CrKb1', 'FeKa', 'FeKa2', 'FeKa1', 'FeKb1', 'CoKa', 'CoKa2', 'CoKa1', 'CoKb1', 'AgKa', 'AgKa2', 'AgKa1', 'AgKb1')[source]

                                              -get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]
                                              +get_pattern(structure: Structure, scaled=True, two_theta_range=(0, 90))[source]

                                              Calculates the diffraction pattern for a structure.

                                              Parameters:
                                              diff --git a/docs/pymatgen.analysis.elasticity.html b/docs/pymatgen.analysis.elasticity.html index 153639a1195..c6f50f25a2f 100644 --- a/docs/pymatgen.analysis.elasticity.html +++ b/docs/pymatgen.analysis.elasticity.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.elasticity package — pymatgen 2025.1.23 documentation + pymatgen.analysis.elasticity package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                              - 2025.1.23 -
                                              @@ -197,7 +192,7 @@

                                              Submodules
                                              -class ComplianceTensor(s_array)[source]
                                              +class ComplianceTensor(s_array)[source]

                                              Bases: Tensor

                                              This class represents the compliance tensor, and exists primarily to keep the voigt-conversion scheme consistent @@ -211,7 +206,7 @@

                                              Submodules
                                              -class ElasticTensor(input_array, tol: float = 0.0001)[source]
                                              +class ElasticTensor(input_array, tol: float = 0.0001)[source]

                                              Bases: NthOrderElasticTensor

                                              This class extends Tensor to describe the 3x3x3x3 second-order elastic tensor, C_{ijkl}, with various methods for estimating other properties derived from the second @@ -232,40 +227,40 @@

                                              Submodules
                                              -agne_diffusive_thermalcond(*args, **kwargs)[source]
                                              +agne_diffusive_thermalcond(*args, **kwargs)[source]

                                              -cahill_thermalcond(*args, **kwargs)[source]
                                              +cahill_thermalcond(*args, **kwargs)[source]
                                              -clarke_thermalcond(*args, **kwargs)[source]
                                              +clarke_thermalcond(*args, **kwargs)[source]
                                              -property compliance_tensor[source]
                                              +property compliance_tensor[source]

                                              The Voigt notation compliance tensor, which is the matrix inverse of the Voigt notation elastic tensor.

                                              -debye_temperature(*args, **kwargs)[source]
                                              +debye_temperature(*args, **kwargs)[source]
                                              -directional_elastic_mod(n) → float[source]
                                              +directional_elastic_mod(n) → float[source]

                                              Calculate directional elastic modulus for a specific vector.

                                              -directional_poisson_ratio(n: ArrayLike, m: ArrayLike, tol: float = 1e-08) → float[source]
                                              +directional_poisson_ratio(n: ArrayLike, m: ArrayLike, tol: float = 1e-08) → float[source]

                                              Calculates the poisson ratio for a specific direction relative to a second, orthogonal direction.

                                              @@ -281,7 +276,7 @@

                                              Submodules
                                              -classmethod from_independent_strains(strains, stresses, eq_stress=None, vasp=False, tol: float = 1e-10) → Self[source]
                                              +classmethod from_independent_strains(strains, stresses, eq_stress=None, vasp=False, tol: float = 1e-10) → Self[source]

                                              Constructs the elastic tensor least-squares fit of independent strains.

                                              Parameters:
                                              @@ -301,7 +296,7 @@

                                              Submodules
                                              -classmethod from_pseudoinverse(strains, stresses) → Self[source]
                                              +classmethod from_pseudoinverse(strains, stresses) → Self[source]

                                              Class method to fit an elastic tensor from stress/strain data. Method uses Moore-Penrose pseudo-inverse to invert the s = C*e equation with elastic tensor, stress, and @@ -318,25 +313,25 @@

                                              Submodules
                                              -property g_reuss: float[source]
                                              +property g_reuss: float[source]

                                              The G_r shear modulus (in eV/A^3).

                                              -property g_voigt: float[source]
                                              +property g_voigt: float[source]

                                              The G_v shear modulus (in eV/A^3).

                                              -property g_vrh: float[source]
                                              +property g_vrh: float[source]

                                              The G_vrh (Voigt-Reuss-Hill) average shear modulus (in eV/A^3).

                                              -get_structure_property_dict(structure: Structure, include_base_props: bool = True, ignore_errors: bool = False) → dict[str, float | Structure | None][source]
                                              +get_structure_property_dict(structure: Structure, include_base_props: bool = True, ignore_errors: bool = False) → dict[str, float | Structure | None][source]

                                              Get a dictionary of properties derived from the elastic tensor and an associated structure.

                                              @@ -355,74 +350,74 @@

                                              Submodules
                                              -green_kristoffel(u) → float[source]
                                              +green_kristoffel(u) → float[source]

                                              Get the Green-Kristoffel tensor for a second-order tensor.

                                              -property homogeneous_poisson: float[source]
                                              +property homogeneous_poisson: float[source]

                                              The homogeneous poisson ratio.

                                              -property k_reuss: float[source]
                                              +property k_reuss: float[source]

                                              The K_r bulk modulus (in eV/A^3).

                                              -property k_voigt: float[source]
                                              +property k_voigt: float[source]

                                              The K_v bulk modulus (in eV/A^3).

                                              -property k_vrh: float[source]
                                              +property k_vrh: float[source]

                                              The K_vrh (Voigt-Reuss-Hill) average bulk modulus (in eV/A^3).

                                              -long_v(*args, **kwargs)[source]
                                              +long_v(*args, **kwargs)[source]
                                              -property property_dict[source]
                                              +property property_dict[source]

                                              A dictionary of properties derived from the elastic tensor.

                                              -snyder_ac(*args, **kwargs)[source]
                                              +snyder_ac(*args, **kwargs)[source]
                                              -snyder_opt(*args, **kwargs)[source]
                                              +snyder_opt(*args, **kwargs)[source]
                                              -snyder_total(*args, **kwargs)[source]
                                              +snyder_total(*args, **kwargs)[source]
                                              -trans_v(*args, **kwargs)[source]
                                              +trans_v(*args, **kwargs)[source]
                                              -property universal_anisotropy: float[source]
                                              +property universal_anisotropy: float[source]

                                              The universal anisotropy value.

                                              -property y_mod: float[source]
                                              +property y_mod: float[source]

                                              Calculates Young’s modulus (in SI units) using the Voigt-Reuss-Hill averages of bulk and shear moduli.

                                              @@ -431,7 +426,7 @@

                                              Submodules
                                              -class ElasticTensorExpansion(c_list: Sequence)[source]
                                              +class ElasticTensorExpansion(c_list: Sequence)[source]

                                              Bases: TensorCollection

                                              This class is a sequence of elastic tensors corresponding to an elastic tensor expansion, which can be used to @@ -447,34 +442,34 @@

                                              Submodules
                                              -calculate_stress(strain) → float[source]
                                              +calculate_stress(strain) → float[source]

                                              Calculate’s a given elastic tensor’s contribution to the stress using Einstein summation.

                                              -energy_density(strain, convert_GPa_to_eV=True)[source]
                                              +energy_density(strain, convert_GPa_to_eV=True)[source]

                                              Calculate the elastic energy density due to a strain in eV/A^3 or GPa.

                                              -classmethod from_diff_fit(strains, stresses, eq_stress=None, tol: float = 1e-10, order=3) → Self[source]
                                              +classmethod from_diff_fit(strains, stresses, eq_stress=None, tol: float = 1e-10, order=3) → Self[source]

                                              Generate an elastic tensor expansion via the fitting function defined below in diff_fit.

                                              -get_compliance_expansion()[source]
                                              +get_compliance_expansion()[source]

                                              Get a compliance tensor expansion from the elastic tensor expansion.

                                              -get_effective_ecs(strain, order=2)[source]
                                              +get_effective_ecs(strain, order=2)[source]

                                              Get the effective elastic constants from the elastic tensor expansion.

                                              @@ -490,7 +485,7 @@

                                              Submodules
                                              -get_ggt(n, u)[source]
                                              +get_ggt(n, u)[source]

                                              Get the Generalized Gruneisen tensor for a given third-order elastic tensor expansion.

                                              @@ -505,7 +500,7 @@

                                              Submodules
                                              -get_gruneisen_parameter(temperature=None, structure=None, quad=None)[source]
                                              +get_gruneisen_parameter(temperature=None, structure=None, quad=None)[source]

                                              Get the single average gruneisen parameter from the TGT.

                                              Parameters:
                                              @@ -525,7 +520,7 @@

                                              Submodules
                                              -get_heat_capacity(temperature, structure: Structure, n, u, cutoff=100.0)[source]
                                              +get_heat_capacity(temperature, structure: Structure, n, u, cutoff=100.0)[source]

                                              Get the directional heat capacity for a higher order tensor expansion as a function of direction and polarization.

                                              @@ -546,7 +541,7 @@

                                              Submodules
                                              -get_stability_criteria(s, n)[source]
                                              +get_stability_criteria(s, n)[source]

                                              Get the stability criteria from the symmetric Wallace tensor from an input vector and stress value.

                                              @@ -564,14 +559,14 @@

                                              Submodules
                                              -get_strain_from_stress(stress) → float[source]
                                              +get_strain_from_stress(stress) → float[source]

                                              Get the strain from a stress state according to the compliance expansion corresponding to the tensor expansion.

                                              -get_symmetric_wallace_tensor(tau)[source]
                                              +get_symmetric_wallace_tensor(tau)[source]

                                              Get the symmetrized wallace tensor for determining yield strength criteria.

                                              @@ -584,7 +579,7 @@

                                              Submodules
                                              -get_tgt(temperature: float | None = None, structure: Structure = None, quad=None)[source]
                                              +get_tgt(temperature: float | None = None, structure: Structure = None, quad=None)[source]

                                              Get the thermodynamic Gruneisen tensor (TGT) by via an integration of the GGT weighted by the directional heat capacity.

                                              @@ -611,7 +606,7 @@

                                              Submodules
                                              -get_wallace_tensor(tau)[source]
                                              +get_wallace_tensor(tau)[source]

                                              Get the Wallace Tensor for determining yield strength criteria.

                                              @@ -624,7 +619,7 @@

                                              Submodules
                                              -get_yield_stress(n)[source]
                                              +get_yield_stress(n)[source]

                                              Get the yield stress for a given direction.

                                              Parameters:
                                              @@ -636,7 +631,7 @@

                                              Submodules
                                              -omega(structure: Structure, n, u)[source]
                                              +omega(structure: Structure, n, u)[source]

                                              Find directional frequency contribution to the heat capacity from direction and polarization.

                                              @@ -654,14 +649,14 @@

                                              Submodules
                                              -property order: int[source]
                                              +property order: int[source]

                                              Order of the elastic tensor expansion, i.e. the order of the highest included set of elastic constants.

                                              -thermal_expansion_coeff(structure: Structure, temperature: float, mode: Literal['dulong - petit', 'debye'] = 'debye')[source]
                                              +thermal_expansion_coeff(structure: Structure, temperature: float, mode: Literal['dulong - petit', 'debye'] = 'debye')[source]

                                              Get thermal expansion coefficient from third-order constants.

                                              Parameters:
                                              @@ -682,7 +677,7 @@

                                              Submodules
                                              -class NthOrderElasticTensor(input_array, check_rank=None, tol: float = 0.0001)[source]
                                              +class NthOrderElasticTensor(input_array, check_rank=None, tol: float = 0.0001)[source]

                                              Bases: Tensor

                                              An object representing an nth-order tensor expansion of the stress-strain constitutive equations.

                                              @@ -697,12 +692,12 @@

                                              Submodules
                                              -GPa_to_eV_A3 = 0.006241509074460764[source]
                                              +GPa_to_eV_A3 = 0.006241509074460764[source]

                                              -calculate_stress(strain)[source]
                                              +calculate_stress(strain)[source]

                                              Calculate’s a given elastic tensor’s contribution to the stress using Einstein summation.

                                              @@ -714,13 +709,13 @@

                                              Submodules
                                              -energy_density(strain, convert_GPa_to_eV=True)[source]
                                              +energy_density(strain, convert_GPa_to_eV=True)[source]

                                              Calculate the elastic energy density due to a strain.

                                              -classmethod from_diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10) → Self[source]
                                              +classmethod from_diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10) → Self[source]

                                              Takes a list of strains and stresses, and returns a list of coefficients for a polynomial fit of the given order.

                                              @@ -744,20 +739,20 @@

                                              Submodules
                                              -property order[source]
                                              +property order[source]

                                              Order of the elastic tensor.

                                              -symbol = 'C'[source]
                                              +symbol = 'C'[source]
                                              -diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10)[source]
                                              +diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10)[source]

                                              nth order elastic constant fitting function based on central-difference derivatives with respect to distinct strain states. The algorithm is summarized as follows:

                                              @@ -804,7 +799,7 @@

                                              Submodules
                                              -find_eq_stress(strains, stresses, tol: float = 1e-10)[source]
                                              +find_eq_stress(strains, stresses, tol: float = 1e-10)[source]

                                              Find stress corresponding to zero strain state in stress-strain list.

                                              Parameters:
                                              @@ -819,7 +814,7 @@

                                              Submodules
                                              -generate_pseudo(strain_states, order=3)[source]
                                              +generate_pseudo(strain_states, order=3)[source]

                                              Generate the pseudo-inverse for a given set of strains.

                                              Parameters:
                                              @@ -846,7 +841,7 @@

                                              Submodules
                                              -get_diff_coeff(hvec, n=1)[source]
                                              +get_diff_coeff(hvec, n=1)[source]

                                              Helper function to find difference coefficients of an derivative on an arbitrary mesh.

                                              @@ -861,7 +856,7 @@

                                              Submodules
                                              -get_strain_state_dict(strains, stresses, eq_stress=None, tol: float = 1e-10, add_eq=True, sort=True)[source]
                                              +get_strain_state_dict(strains, stresses, eq_stress=None, tol: float = 1e-10, add_eq=True, sort=True)[source]

                                              Create a dictionary of voigt notation stress-strain sets keyed by “strain state”, i.e. a tuple corresponding to the non-zero entries in ratios to the lowest nonzero value, @@ -891,7 +886,7 @@

                                              Submodules
                                              -get_symbol_list(rank, dim=6)[source]
                                              +get_symbol_list(rank, dim=6)[source]

                                              Get a symbolic representation of the Voigt-notation tensor that places identical symbols for entries related by index transposition, i.e. C_1121 = C_1211 etc.

                                              @@ -918,14 +913,14 @@

                                              Submodules
                                              -raise_if_unphysical(func)[source]
                                              +raise_if_unphysical(func)[source]

                                              Wrapper for functions or properties that should raise an error if tensor is unphysical.

                                              -subs(entry, cmap)[source]
                                              +subs(entry, cmap)[source]

                                              Sympy substitution function, primarily for the purposes of numpy vectorization.

                                              @@ -949,7 +944,7 @@

                                              Submodules
                                              -class Deformation(deformation_gradient)[source]
                                              +class Deformation(deformation_gradient)[source]

                                              Bases: SquareTensor

                                              Subclass of SquareTensor that describes the deformation gradient tensor.

                                              Create a Deformation object. Note that the constructor uses __new__ rather than @@ -962,7 +957,7 @@

                                              Submodules
                                              -apply_to_structure(structure: Structure)[source]
                                              +apply_to_structure(structure: Structure)[source]

                                              Apply the deformation gradient to a structure.

                                              Parameters:
                                              @@ -974,7 +969,7 @@

                                              Submodules
                                              -classmethod from_index_amount(matrix_pos, amt) → Self[source]
                                              +classmethod from_index_amount(matrix_pos, amt) → Self[source]

                                              Factory method for constructing a Deformation object from a matrix position and amount.

                                              @@ -991,33 +986,33 @@

                                              Submodules
                                              -get_perturbed_indices(tol: float = 1e-08) → list[tuple[int, int]][source]
                                              +get_perturbed_indices(tol: float = 1e-08) → list[tuple[int, int]][source]

                                              Get indices of perturbed elements of the deformation gradient, i.e. those that differ from the identity.

                                              -property green_lagrange_strain[source]
                                              +property green_lagrange_strain[source]

                                              Calculate the Euler-Lagrange strain from the deformation gradient.

                                              -is_independent(tol: float = 1e-08)[source]
                                              +is_independent(tol: float = 1e-08)[source]

                                              Check to determine whether the deformation is independent.

                                              -symbol = 'd'[source]
                                              +symbol = 'd'[source]

                                              -class DeformedStructureSet(structure: Structure, norm_strains: Sequence[float] = (-0.01, -0.005, 0.005, 0.01), shear_strains: Sequence[float] = (-0.06, -0.03, 0.03, 0.06), symmetry=False)[source]
                                              +class DeformedStructureSet(structure: Structure, norm_strains: Sequence[float] = (-0.01, -0.005, 0.005, 0.01), shear_strains: Sequence[float] = (-0.06, -0.03, 0.03, 0.06), symmetry=False)[source]

                                              Bases: Sequence

                                              class that generates a set of independently deformed structures that can be used to calculate linear stress-strain response.

                                              @@ -1039,7 +1034,7 @@

                                              Submodules
                                              -class Strain(strain_matrix)[source]
                                              +class Strain(strain_matrix)[source]

                                              Bases: SquareTensor

                                              Subclass of SquareTensor that describes the Green-Lagrange strain tensor.

                                              Create a Strain object. Note that the constructor uses __new__ @@ -1054,7 +1049,7 @@

                                              Submodules
                                              -classmethod from_deformation(deformation: ArrayLike) → Self[source]
                                              +classmethod from_deformation(deformation: ArrayLike) → Self[source]

                                              Factory method that returns a Strain object from a deformation gradient.

                                              @@ -1066,7 +1061,7 @@

                                              Submodules
                                              -classmethod from_index_amount(idx: tuple | int, amount: float) → Self[source]
                                              +classmethod from_index_amount(idx: tuple | int, amount: float) → Self[source]

                                              Like Deformation.from_index_amount, except generates a strain from the zero 3x3 tensor or Voigt vector with the amount specified in the index location. Ensures @@ -1083,7 +1078,7 @@

                                              Submodules
                                              -get_deformation_matrix(shape: Literal['upper', 'lower', 'symmetric'] = 'upper')[source]
                                              +get_deformation_matrix(shape: Literal['upper', 'lower', 'symmetric'] = 'upper')[source]

                                              Get the deformation matrix.

                                              Parameters:
                                              @@ -1097,12 +1092,12 @@

                                              Submodules
                                              -symbol = 'e'[source]
                                              +symbol = 'e'[source]

                                              -property von_mises_strain[source]
                                              +property von_mises_strain[source]

                                              Equivalent strain to Von Mises Stress.

                                              @@ -1110,7 +1105,7 @@

                                              Submodules
                                              -convert_strain_to_deformation(strain, shape: Literal['upper', 'lower', 'symmetric'])[source]
                                              +convert_strain_to_deformation(strain, shape: Literal['upper', 'lower', 'symmetric'])[source]

                                              This function converts a strain to a deformation gradient that will produce that strain. Supports three methods:

                                              @@ -1133,7 +1128,7 @@

                                              Submodules
                                              -class Stress(stress_matrix)[source]
                                              +class Stress(stress_matrix)[source]

                                              Bases: SquareTensor

                                              This class extends SquareTensor as a representation of the stress.

                                              @@ -1148,7 +1143,7 @@

                                              Submodules
                                              -property dev_principal_invariants[source]
                                              +property dev_principal_invariants[source]

                                              The principal invariants of the deviatoric stress tensor, which is calculated by finding the coefficients of the characteristic polynomial of the stress tensor minus the identity times the mean @@ -1157,19 +1152,19 @@

                                              Submodules
                                              -property deviator_stress[source]
                                              +property deviator_stress[source]

                                              The deviatoric component of the stress.

                                              -property mean_stress[source]
                                              +property mean_stress[source]

                                              The mean stress.

                                              -piola_kirchoff_1(def_grad)[source]
                                              +piola_kirchoff_1(def_grad)[source]

                                              Calculates the first Piola-Kirchoff stress.

                                              Parameters:
                                              @@ -1180,7 +1175,7 @@

                                              Submodules
                                              -piola_kirchoff_2(def_grad)[source]
                                              +piola_kirchoff_2(def_grad)[source]

                                              Calculates the second Piola-Kirchoff stress.

                                              Parameters:
                                              @@ -1191,12 +1186,12 @@

                                              Submodules
                                              -symbol = 's'[source]
                                              +symbol = 's'[source]

                                              -property von_mises[source]
                                              +property von_mises[source]

                                              The von Mises stress.

                                              diff --git a/docs/pymatgen.analysis.ferroelectricity.html b/docs/pymatgen.analysis.ferroelectricity.html index 1fea51da712..c9e75cc2dcf 100644 --- a/docs/pymatgen.analysis.ferroelectricity.html +++ b/docs/pymatgen.analysis.ferroelectricity.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.ferroelectricity package — pymatgen 2025.1.23 documentation + pymatgen.analysis.ferroelectricity package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                              - 2025.1.23 -
                                              @@ -152,7 +147,7 @@

                                              Submodules
                                              -class EnergyTrend(energies)[source]
                                              +class EnergyTrend(energies)[source]

                                              Bases: object

                                              Analyze the trend in energy across a distortion path.

                                              @@ -162,25 +157,25 @@

                                              Submodules
                                              -endpoints_minima(slope_cutoff=0.005)[source]
                                              +endpoints_minima(slope_cutoff=0.005)[source]

                                              Test if spline endpoints are at minima for a given slope cutoff.

                                              -max_spline_jump()[source]
                                              +max_spline_jump()[source]

                                              Get maximum difference between spline and energy trend.

                                              -smoothness()[source]
                                              +smoothness()[source]

                                              Get rms average difference between spline and energy trend.

                                              -spline()[source]
                                              +spline()[source]

                                              Fit spline to energy trend data.

                                              @@ -188,7 +183,7 @@

                                              Submodules
                                              -class Polarization(p_elecs, p_ions, structures: Sequence[Structure], p_elecs_in_cartesian=True, p_ions_in_cartesian=False)[source]
                                              +class Polarization(p_elecs, p_ions, structures: Sequence[Structure], p_elecs_in_cartesian=True, p_ions_in_cartesian=False)[source]

                                              Bases: object

                                              Recover the same branch polarization for a set of polarization calculations along the nonpolar - polar distortion path of a ferroelectric.

                                              @@ -213,7 +208,7 @@

                                              Submodules
                                              -classmethod from_outcars_and_structures(outcars, structures, calc_ionic_from_zval=False) → Self[source]
                                              +classmethod from_outcars_and_structures(outcars, structures, calc_ionic_from_zval=False) → Self[source]

                                              Create Polarization object from list of Outcars and Structures in order of nonpolar to polar.

                                              Note, we recommend calculating the ionic dipole moment using calc_ionic @@ -223,14 +218,14 @@

                                              Submodules
                                              -get_lattice_quanta(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                              +get_lattice_quanta(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                              Get the dipole / polarization quanta along a, b, and c for all structures.

                                              -get_pelecs_and_pions(convert_to_muC_per_cm2=False)[source]
                                              +get_pelecs_and_pions(convert_to_muC_per_cm2=False)[source]

                                              Get the electronic and ionic dipole moments / polarizations.

                                              convert_to_muC_per_cm2: Convert from electron * Angstroms to microCoulomb

                                              per centimeter**2

                                              @@ -240,20 +235,20 @@

                                              Submodules
                                              -get_polarization_change(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                              +get_polarization_change(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                              Get difference between nonpolar and polar same branch polarization.

                                              -get_polarization_change_norm(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                              +get_polarization_change_norm(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                              Get magnitude of difference between nonpolar and polar same branch polarization.

                                              -get_same_branch_polarization_data(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                              +get_same_branch_polarization_data(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                              Get same branch dipole moment (convert_to_muC_per_cm2=False) or polarization for given polarization data (convert_to_muC_per_cm2=True).

                                              Polarization is a lattice vector, meaning it is only defined modulo the @@ -290,20 +285,20 @@

                                              Submodules
                                              -max_spline_jumps(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                              +max_spline_jumps(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                              Get maximum difference between spline and same branch polarization data.

                                              -same_branch_splines(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                              +same_branch_splines(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                              Fit splines to same branch polarization. This is used to assess any jumps in the same branch polarization.

                                              -smoothness(convert_to_muC_per_cm2=True, all_in_polar=True)[source]
                                              +smoothness(convert_to_muC_per_cm2=True, all_in_polar=True)[source]

                                              Get rms average difference between spline and same branch polarization data.

                                              @@ -311,7 +306,7 @@

                                              Submodules
                                              -calc_ionic(site: PeriodicSite, structure: Structure, zval: float) → np.ndarray[source]
                                              +calc_ionic(site: PeriodicSite, structure: Structure, zval: float) → np.ndarray[source]

                                              Calculate the ionic dipole moment using ZVAL from pseudopotential.

                                              site: PeriodicSite structure: Structure @@ -321,7 +316,7 @@

                                              Submodules
                                              -get_nearest_site(struct: Structure, coords: Sequence[float], site: PeriodicSite, r: float | None = None)[source]
                                              +get_nearest_site(struct: Structure, coords: Sequence[float], site: PeriodicSite, r: float | None = None)[source]

                                              Given coords and a site, find closet site to coords.

                                              Parameters:
                                              @@ -339,7 +334,7 @@

                                              Submodules
                                              -get_total_ionic_dipole(structure, zval_dict)[source]
                                              +get_total_ionic_dipole(structure, zval_dict)[source]

                                              Get the total ionic dipole moment for a structure.

                                              structure: pymatgen Structure zval_dict: specie, zval dictionary pairs @@ -349,7 +344,7 @@

                                              Submodules
                                              -zval_dict_from_potcar(potcar) → dict[str, float][source]
                                              +zval_dict_from_potcar(potcar) → dict[str, float][source]

                                              Create zval_dictionary for calculating the ionic polarization from Potcar object.

                                              potcar: Potcar object

                                              diff --git a/docs/pymatgen.analysis.gb.html b/docs/pymatgen.analysis.gb.html index fb4c3358e51..0c5d6a1aa57 100644 --- a/docs/pymatgen.analysis.gb.html +++ b/docs/pymatgen.analysis.gb.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.gb package — pymatgen 2025.1.23 documentation + pymatgen.analysis.gb package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                              - 2025.1.23 -
                                              diff --git a/docs/pymatgen.analysis.html b/docs/pymatgen.analysis.html index 067a6245ea9..d5129e938e6 100644 --- a/docs/pymatgen.analysis.html +++ b/docs/pymatgen.analysis.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis namespace — pymatgen 2025.1.23 documentation + pymatgen.analysis namespace — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                              - 2025.1.23 -
                                              @@ -2446,7 +2441,7 @@

                                              Submodules
                                              -class AdsorbateSiteFinder(slab: Slab, selective_dynamics: bool = False, height: float = 0.9, mi_vec: ArrayLike | None = None)[source]
                                              +class AdsorbateSiteFinder(slab: Slab, selective_dynamics: bool = False, height: float = 0.9, mi_vec: ArrayLike | None = None)[source]

                                              Bases: object

                                              This class finds adsorbate sites on slabs and generates adsorbate structures according to user-defined criteria.

                                              @@ -2494,7 +2489,7 @@

                                              Submodules
                                              -add_adsorbate(molecule: Molecule, ads_coord, repeat=None, translate=True, reorient=True)[source]
                                              +add_adsorbate(molecule: Molecule, ads_coord, repeat=None, translate=True, reorient=True)[source]

                                              Add an adsorbate at a particular coordinate. Adsorbate represented by a Molecule object and is translated to (0, 0, 0) if translate is True, or positioned relative to the input adsorbate coordinate if @@ -2517,7 +2512,7 @@

                                              Submodules
                                              -adsorb_both_surfaces(molecule, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]
                                              +adsorb_both_surfaces(molecule, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]

                                              Generate all adsorption structures for a given molecular adsorbate on both surfaces of a slab. This is useful for calculating surface energy where both surfaces need to be equivalent or @@ -2540,7 +2535,7 @@

                                              Submodules
                                              -classmethod assign_selective_dynamics(slab)[source]
                                              +classmethod assign_selective_dynamics(slab)[source]

                                              Helper function to assign selective dynamics site_properties based on surface, subsurface site properties.

                                              @@ -2552,13 +2547,13 @@

                                              Submodules
                                              -assign_site_properties(slab: Slab, height=0.9)[source]
                                              +assign_site_properties(slab: Slab, height=0.9)[source]

                                              Assign site properties.

                                              -classmethod ensemble_center(site_list, indices, cartesian=True)[source]
                                              +classmethod ensemble_center(site_list, indices, cartesian=True)[source]

                                              Find the center of an ensemble of sites selected from a list of sites. Helper method for the find_adsorption_sites algorithm.

                                              @@ -2576,7 +2571,7 @@

                                              Submodules
                                              -find_adsorption_sites(distance=2.0, put_inside=True, symm_reduce=0.01, near_reduce=0.01, positions=('ontop', 'bridge', 'hollow'), no_obtuse_hollow=True)[source]
                                              +find_adsorption_sites(distance=2.0, put_inside=True, symm_reduce=0.01, near_reduce=0.01, positions=('ontop', 'bridge', 'hollow'), no_obtuse_hollow=True)[source]

                                              Find surface sites according to the above algorithm. Returns a list of corresponding Cartesian coordinates.

                                              @@ -2606,7 +2601,7 @@

                                              Submodules
                                              -find_surface_sites_by_height(slab: Slab, height=0.9, xy_tol=0.05)[source]
                                              +find_surface_sites_by_height(slab: Slab, height=0.9, xy_tol=0.05)[source]

                                              Find surface sites by determining which sites are within a threshold value in height from the topmost site in a list of sites.

                                              @@ -2629,7 +2624,7 @@

                                              Submodules
                                              -classmethod from_bulk_and_miller(structure, miller_index, min_slab_size=8.0, min_vacuum_size=10.0, max_normal_search=None, center_slab=True, selective_dynamics=False, undercoord_threshold=0.09) → Self[source]
                                              +classmethod from_bulk_and_miller(structure, miller_index, min_slab_size=8.0, min_vacuum_size=10.0, max_normal_search=None, center_slab=True, selective_dynamics=False, undercoord_threshold=0.09) → Self[source]

                                              Construct the adsorbate site finder from a bulk structure and a miller index, which allows the surface sites to be determined from the difference in bulk and slab coordination, as @@ -2657,7 +2652,7 @@

                                              Submodules
                                              -generate_adsorption_structures(molecule, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]
                                              +generate_adsorption_structures(molecule, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]

                                              Generate all adsorption structures for a given molecular adsorbate. Can take repeat argument or minimum length/width of precursor slab as an input.

                                              @@ -2681,7 +2676,7 @@

                                              Submodules
                                              -generate_substitution_structures(atom, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]
                                              +generate_substitution_structures(atom, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]

                                              Perform substitution-type doping on the surface and returns all possible configurations where one dopant is substituted per surface. Can substitute one surface or both.

                                              @@ -2703,7 +2698,7 @@

                                              Submodules
                                              -get_extended_surface_mesh(repeat=(5, 5, 1))[source]
                                              +get_extended_surface_mesh(repeat=(5, 5, 1))[source]

                                              Get an extended surface mesh for to use for adsorption site finding by constructing supercell of surface sites.

                                              @@ -2715,7 +2710,7 @@

                                              Submodules
                                              -near_reduce(coords_set, threshold=0.0001)[source]
                                              +near_reduce(coords_set, threshold=0.0001)[source]

                                              Prune coordinate set for coordinates that are within threshold.

                                              Parameters:
                                              @@ -2729,19 +2724,19 @@

                                              Submodules
                                              -subsurface_sites()[source]
                                              +subsurface_sites()[source]

                                              Convenience method to return list of subsurface sites.

                                              -property surface_sites[source]
                                              +property surface_sites[source]

                                              Convenience method to return a list of surface sites.

                                              -symm_reduce(coords_set, threshold=1e-06)[source]
                                              +symm_reduce(coords_set, threshold=1e-06)[source]

                                              Reduce the set of adsorbate sites by finding removing symmetrically equivalent duplicates.

                                              @@ -2759,20 +2754,20 @@

                                              Submodules
                                              -get_mi_vec(slab)[source]
                                              +get_mi_vec(slab)[source]

                                              Convenience function which returns the unit vector aligned with the miller index.

                                              -get_rot(slab: Slab) → SymmOp[source]
                                              +get_rot(slab: Slab) → SymmOp[source]

                                              Get the transformation to rotate the z axis into the miller index.

                                              -plot_slab(slab: Slab, ax: plt.Axes, scale=0.8, repeat=5, window=1.5, draw_unit_cell=True, decay=0.2, adsorption_sites=True, inverse=False)[source]
                                              +plot_slab(slab: Slab, ax: plt.Axes, scale=0.8, repeat=5, window=1.5, draw_unit_cell=True, decay=0.2, adsorption_sites=True, inverse=False)[source]

                                              Help visualize the slab in a 2-D plot, for convenient viewing of output of AdsorbateSiteFinder.

                                              Parameters:
                                              @@ -2793,13 +2788,13 @@

                                              Submodules
                                              -put_coord_inside(lattice, cart_coordinate)[source]
                                              +put_coord_inside(lattice, cart_coordinate)[source]

                                              Convert a Cartesian coordinate such that it is inside the unit cell.

                                              -reorient_z(structure)[source]
                                              +reorient_z(structure)[source]

                                              Reorient a structure such that the z axis is concurrent with the normal to the A-B plane.

                                              @@ -2810,7 +2805,7 @@

                                              Submodules
                                              -class BondDissociationEnergies(molecule_entry: dict[str, str | dict[str, str | int]], fragment_entries: list[dict[str, str | dict[str, str | int]]], allow_additional_charge_separation: bool = False, multibreak: bool = False)[source]
                                              +class BondDissociationEnergies(molecule_entry: dict[str, str | dict[str, str | int]], fragment_entries: list[dict[str, str | dict[str, str | int]]], allow_additional_charge_separation: bool = False, multibreak: bool = False)[source]

                                              Bases: MSONable

                                              Standard constructor for bond dissociation energies. All bonds in the principle molecule are looped through and their dissociation energies are calculated given the energies of the resulting @@ -2835,7 +2830,7 @@

                                              Submodules
                                              -build_new_entry(frags: list, bonds: list) → list[source]
                                              +build_new_entry(frags: list, bonds: list) → list[source]

                                              Build a new entry for bond dissociation that will be returned to the user.

                                              Parameters:
                                              @@ -2855,7 +2850,7 @@

                                              Submodules
                                              -filter_fragment_entries(fragment_entries: list) → None[source]
                                              +filter_fragment_entries(fragment_entries: list) → None[source]

                                              Filter the fragment entries.

                                              Parameters:
                                              @@ -2866,7 +2861,7 @@

                                              Submodules
                                              -fragment_and_process(bonds)[source]
                                              +fragment_and_process(bonds)[source]

                                              Fragment and process bonds.

                                              Parameters:
                                              @@ -2877,7 +2872,7 @@

                                              Submodules
                                              -search_fragment_entries(frag) → list[source]
                                              +search_fragment_entries(frag) → list[source]

                                              Search all fragment entries for those isomorphic to the given fragment. We distinguish between entries where both initial and final MoleculeGraphs are isomorphic to the given fragment (entries) vs those where only the initial MoleculeGraph is isomorphic to the given @@ -2897,7 +2892,7 @@

                                              Submodules
                                              -class BVAnalyzer(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015, charge_neutrality_tolerance=1e-05, forbidden_species=None)[source]
                                              +class BVAnalyzer(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015, charge_neutrality_tolerance=1e-05, forbidden_species=None)[source]

                                              Bases: object

                                              This class implements a maximum a posteriori (MAP) estimation method to determine oxidation states in a structure. The algorithm is as follows: @@ -2937,12 +2932,12 @@

                                              Submodules
                                              -CHARGE_NEUTRALITY_TOLERANCE = 1e-05[source]
                                              +CHARGE_NEUTRALITY_TOLERANCE = 1e-05[source]

                                              -get_oxi_state_decorated_structure(structure: Structure) → Structure[source]
                                              +get_oxi_state_decorated_structure(structure: Structure) → Structure[source]

                                              Get an oxidation state decorated structure. This currently works only for ordered structures only.

                                              @@ -2963,7 +2958,7 @@

                                              Submodules
                                              -get_valences(structure: Structure)[source]
                                              +get_valences(structure: Structure)[source]

                                              Get a list of valences for each site in the structure.

                                              Parameters:
                                              @@ -2985,7 +2980,7 @@

                                              Submodules
                                              -add_oxidation_state_by_site_fraction(structure: Structure, oxidation_states: list[list[int]]) → Structure[source]
                                              +add_oxidation_state_by_site_fraction(structure: Structure, oxidation_states: list[list[int]]) → Structure[source]

                                              Add oxidation states to a structure by fractional site.

                                              Parameters:
                                              @@ -2998,7 +2993,7 @@

                                              Submodules
                                              -calculate_bv_sum(site, nn_list, scale_factor=1.0)[source]
                                              +calculate_bv_sum(site, nn_list, scale_factor=1.0)[source]

                                              Calculate the BV sum of a site.

                                              Parameters:
                                              @@ -3016,7 +3011,7 @@

                                              Submodules
                                              -calculate_bv_sum_unordered(site, nn_list, scale_factor=1)[source]
                                              +calculate_bv_sum_unordered(site, nn_list, scale_factor=1)[source]

                                              Calculate the BV sum of a site for unordered structures.

                                              Parameters:
                                              @@ -3034,7 +3029,7 @@

                                              Submodules
                                              -get_z_ordered_elmap(comp)[source]
                                              +get_z_ordered_elmap(comp)[source]

                                              Arbitrary ordered element map on the elements/species of a composition of a given site in an unordered structure. Returns a list of tuples ( element_or_specie: occupation) in the arbitrary order.

                                              @@ -3070,7 +3065,7 @@

                                              Submodules
                                              -class ChemicalPotentialDiagram(entries: list[PDEntry], limits: dict[Element, tuple[float, float]] | None = None, default_min_limit: float = -50.0, formal_chempots: bool = True)[source]
                                              +class ChemicalPotentialDiagram(entries: list[PDEntry], limits: dict[Element, tuple[float, float]] | None = None, default_min_limit: float = -50.0, formal_chempots: bool = True)[source]

                                              Bases: MSONable

                                              The chemical potential diagram is the mathematical dual to the compositional phase diagram. To create the diagram, convex minimization is @@ -3108,37 +3103,37 @@

                                              Submodules
                                              -property border_hyperplanes: ndarray[source]
                                              +property border_hyperplanes: ndarray[source]

                                              Bordering hyperplanes.

                                              -property chemical_system: str[source]
                                              +property chemical_system: str[source]

                                              The chemical system (A-B-C-…) of diagram object.

                                              -property domains: dict[str, ndarray][source]
                                              +property domains: dict[str, ndarray][source]

                                              Mapping of formulas to array of domain boundary points.

                                              -property el_refs: dict[Element, PDEntry][source]
                                              +property el_refs: dict[Element, PDEntry][source]

                                              A dictionary of elements and reference entries.

                                              -property entry_dict: dict[str, ComputedEntry][source]
                                              +property entry_dict: dict[str, ComputedEntry][source]

                                              Mapping between reduced formula and ComputedEntry.

                                              -get_plot(elements: list[Element | str] | None = None, label_stable: bool | None = True, formulas_to_draw: list[str] | None = None, draw_formula_meshes: bool | None = True, draw_formula_lines: bool | None = True, formula_colors: list[str] = ['rgb(27,158,119)', 'rgb(217,95,2)', 'rgb(117,112,179)', 'rgb(231,41,138)', 'rgb(102,166,30)', 'rgb(230,171,2)', 'rgb(166,118,29)', 'rgb(102,102,102)'], element_padding: float | None = 1.0) → Figure[source]
                                              +get_plot(elements: list[Element | str] | None = None, label_stable: bool | None = True, formulas_to_draw: list[str] | None = None, draw_formula_meshes: bool | None = True, draw_formula_lines: bool | None = True, formula_colors: list[str] = ['rgb(27,158,119)', 'rgb(217,95,2)', 'rgb(117,112,179)', 'rgb(231,41,138)', 'rgb(102,166,30)', 'rgb(230,171,2)', 'rgb(166,118,29)', 'rgb(102,102,102)'], element_padding: float | None = 1.0) → Figure[source]

                                              Plot the 2-dimensional or 3-dimensional chemical potential diagram using an interactive Plotly interface.

                                              Elemental axes can be specified; if none provided, will automatically default @@ -3177,19 +3172,19 @@

                                              Submodules
                                              -property hyperplane_entries: list[PDEntry][source]
                                              +property hyperplane_entries: list[PDEntry][source]

                                              List of entries corresponding to hyperplanes.

                                              -property hyperplanes: ndarray[source]
                                              +property hyperplanes: ndarray[source]

                                              Array of hyperplane data.

                                              -property lims: ndarray[source]
                                              +property lims: ndarray[source]

                                              Array of limits used in constructing hyperplanes.

                                              @@ -3197,7 +3192,7 @@

                                              Submodules
                                              -get_2d_orthonormal_vector(line_pts: ndarray) → ndarray[source]
                                              +get_2d_orthonormal_vector(line_pts: ndarray) → ndarray[source]

                                              Calculates a vector that is orthonormal to a line given by a set of points. Used for determining the location of an annotation on a 2-d chemical potential diagram.

                                              @@ -3216,7 +3211,7 @@

                                              Submodules
                                              -get_centroid_2d(vertices: ndarray) → ndarray[source]
                                              +get_centroid_2d(vertices: ndarray) → ndarray[source]

                                              A bare-bones implementation of the formula for calculating the centroid of a 2D polygon. Useful for calculating the location of an annotation on a chemical potential domain within a 3D chemical potential diagram.

                                              @@ -3237,7 +3232,7 @@

                                              Submodules
                                              -simple_pca(data: ndarray, k: int = 2) → tuple[ndarray, ndarray, ndarray][source]
                                              +simple_pca(data: ndarray, k: int = 2) → tuple[ndarray, ndarray, ndarray][source]

                                              A bare-bones implementation of principal component analysis (PCA) used in the ChemicalPotentialDiagram class for plotting.

                                              @@ -3266,7 +3261,7 @@

                                              Submodules
                                              -class CostAnalyzer(costdb: CostDB)[source]
                                              +class CostAnalyzer(costdb: CostDB)[source]

                                              Bases: object

                                              Given a CostDB, figures out the minimum cost solutions via convex hull.

                                              @@ -3276,7 +3271,7 @@

                                              Submodules
                                              -get_cost_per_kg(comp)[source]
                                              +get_cost_per_kg(comp)[source]

                                              Get best estimate of minimum cost/kg based on known data.

                                              Parameters:
                                              @@ -3293,7 +3288,7 @@

                                              Submodules
                                              -get_cost_per_mol(comp: CompositionLike) → float[source]
                                              +get_cost_per_mol(comp: CompositionLike) → float[source]

                                              Get best estimate of minimum cost/mol based on known data.

                                              Parameters:
                                              @@ -3310,7 +3305,7 @@

                                              Submodules
                                              -get_lowest_decomposition(composition)[source]
                                              +get_lowest_decomposition(composition)[source]

                                              Get the decomposition leading to lowest cost.

                                              Parameters:
                                              @@ -3329,13 +3324,13 @@

                                              Submodules
                                              -class CostDB[source]
                                              +class CostDB[source]

                                              Bases: ABC

                                              Abstract class for representing a Cost database. Can be extended, e.g. for file-based or REST-based databases.

                                              -abstract get_entries(chemsys)[source]
                                              +abstract get_entries(chemsys)[source]

                                              For a given chemical system, return an array of CostEntries.

                                              Parameters:
                                              @@ -3351,7 +3346,7 @@

                                              Submodules
                                              -class CostDBCSV(filename)[source]
                                              +class CostDBCSV(filename)[source]

                                              Bases: CostDB

                                              Read a CSV file to get costs. Format is formula,cost_per_kg,name,BibTeX.

                                              @@ -3361,7 +3356,7 @@

                                              Submodules
                                              -get_entries(chemsys)[source]
                                              +get_entries(chemsys)[source]

                                              For a given chemical system, return an array of CostEntries.

                                              Parameters:
                                              @@ -3377,7 +3372,7 @@

                                              Submodules
                                              -class CostEntry(composition, cost, name, reference)[source]
                                              +class CostEntry(composition, cost, name, reference)[source]

                                              Bases: PDEntry

                                              Extends PDEntry to include a BibTeX reference and include language about cost.

                                              @@ -3421,7 +3416,7 @@

                                              Submodules
                                              -calculate_dimensionality_of_site(bonded_structure, site_index, inc_vertices=False)[source]
                                              +calculate_dimensionality_of_site(bonded_structure, site_index, inc_vertices=False)[source]

                                              Calculate the dimensionality of the component containing the given site.

                                              Implements directly the modified breadth-first-search algorithm described in Algorithm 1 of:

                                              @@ -3456,7 +3451,7 @@

                                              Submodules
                                              -find_clusters(struct, connected_matrix)[source]
                                              +find_clusters(struct, connected_matrix)[source]

                                              Find bonded clusters of atoms in the structure with periodic boundary conditions.

                                              If there are atoms that are not bonded to anything, returns [0,1,0]. (For @@ -3485,7 +3480,7 @@

                                              Submodules
                                              -find_connected_atoms(struct, tolerance=0.45, ldict=None)[source]
                                              +find_connected_atoms(struct, tolerance=0.45, ldict=None)[source]

                                              Find bonded atoms and returns a adjacency matrix of bonded atoms.

                                              Author: “Gowoon Cheon” Email: “gcheon@stanford.edu”

                                              @@ -3517,7 +3512,7 @@

                                              Submodules
                                              -get_dimensionality_cheon(structure_raw, tolerance=0.45, ldict=None, standardize=True, larger_cell=False)[source]
                                              +get_dimensionality_cheon(structure_raw, tolerance=0.45, ldict=None, standardize=True, larger_cell=False)[source]

                                              Algorithm for finding the dimensions of connected subunits in a structure. This method finds the dimensionality of the material even when the material is not layered along low-index planes, or does not have flat @@ -3563,7 +3558,7 @@

                                              Submodules
                                              -get_dimensionality_gorai(structure, max_hkl=2, el_radius_updates=None, min_slab_size=5, min_vacuum_size=5, standardize=True, bonds=None)[source]
                                              +get_dimensionality_gorai(structure, max_hkl=2, el_radius_updates=None, min_slab_size=5, min_vacuum_size=5, standardize=True, bonds=None)[source]

                                              This method returns whether a structure is 3D, 2D (layered), or 1D (linear chains or molecules) according to the algorithm published in Gorai, P., Toberer, E. & Stevanovic, V. Computational Identification of Promising @@ -3606,7 +3601,7 @@

                                              Submodules
                                              -get_dimensionality_larsen(bonded_structure)[source]
                                              +get_dimensionality_larsen(bonded_structure)[source]

                                              Gets the dimensionality of a bonded structure.

                                              The dimensionality of the structure is the highest dimensionality of all structure components. This method is very robust and can handle @@ -3638,7 +3633,7 @@

                                              Submodules
                                              -get_structure_components(bonded_structure, inc_orientation=False, inc_site_ids=False, inc_molecule_graph=False)[source]
                                              +get_structure_components(bonded_structure, inc_orientation=False, inc_site_ids=False, inc_molecule_graph=False)[source]

                                              Gets information on the components in a bonded structure.

                                              Correctly determines the dimensionality of all structures, regardless of structure type or improper connections due to periodic boundary conditions.

                                              @@ -3708,7 +3703,7 @@

                                              Submodules
                                              -zero_d_graph_to_molecule_graph(bonded_structure, graph)[source]
                                              +zero_d_graph_to_molecule_graph(bonded_structure, graph)[source]

                                              Converts a zero-dimensional networkx Graph object into a MoleculeGraph.

                                              Implements a similar breadth-first search to that in calculate_dimensionality_of_site().

                                              @@ -3737,7 +3732,7 @@

                                              Submodules
                                              -get_warren_cowley_parameters(structure: Structure, r: float, dr: float) → dict[tuple, float][source]
                                              +get_warren_cowley_parameters(structure: Structure, r: float, dr: float) → dict[tuple, float][source]

                                              Warren-Crowley parameters.

                                              Parameters:
                                              @@ -3764,12 +3759,12 @@

                                              Submodules
                                              -class EnergyModel[source]
                                              +class EnergyModel[source]

                                              Bases: MSONable, ABC

                                              Abstract structure filter class.

                                              -classmethod from_dict(dct: dict) → Self[source]
                                              +classmethod from_dict(dct: dict) → Self[source]
                                              Parameters:

                                              dct (dict) – Dict representation.

                                              @@ -3782,7 +3777,7 @@

                                              Submodules
                                              -abstract get_energy(structure) → float[source]
                                              +abstract get_energy(structure) → float[source]
                                              Parameters:

                                              structure – Structure.

                                              @@ -3797,7 +3792,7 @@

                                              Submodules
                                              -class EwaldElectrostaticModel(real_space_cut=None, recip_space_cut=None, eta=None, acc_factor=8.0)[source]
                                              +class EwaldElectrostaticModel(real_space_cut=None, recip_space_cut=None, eta=None, acc_factor=8.0)[source]

                                              Bases: EnergyModel

                                              Wrapper around EwaldSum to calculate the electrostatic energy.

                                              Initialize the model. Args have the same definitions as in @@ -3821,13 +3816,13 @@

                                              Submodules
                                              -as_dict()[source]
                                              +as_dict()[source]

                                              MSONable dict.

                                              -get_energy(structure: Structure)[source]
                                              +get_energy(structure: Structure)[source]
                                              Parameters:

                                              structure – Structure.

                                              @@ -3842,7 +3837,7 @@

                                              Submodules
                                              -class IsingModel(j, max_radius)[source]
                                              +class IsingModel(j, max_radius)[source]

                                              Bases: EnergyModel

                                              A very simple Ising model, with r^2 decay.

                                              @@ -3855,13 +3850,13 @@

                                              Submodules
                                              -as_dict()[source]
                                              +as_dict()[source]

                                              MSONable dict.

                                              -get_energy(structure: Structure)[source]
                                              +get_energy(structure: Structure)[source]
                                              Parameters:

                                              structure – Structure.

                                              @@ -3876,20 +3871,20 @@

                                              Submodules
                                              -class NsitesModel[source]
                                              +class NsitesModel[source]

                                              Bases: EnergyModel

                                              Sets the energy to the number of sites. More sites => higher “energy”. Used to rank structures from smallest number of sites to largest number of sites after enumeration.

                                              -as_dict()[source]
                                              +as_dict()[source]

                                              MSONable dict.

                                              -get_energy(structure: Structure)[source]
                                              +get_energy(structure: Structure)[source]
                                              Parameters:

                                              structure – Structure.

                                              @@ -3904,7 +3899,7 @@

                                              Submodules
                                              -class SymmetryModel(symprec: float = 0.1, angle_tolerance=5)[source]
                                              +class SymmetryModel(symprec: float = 0.1, angle_tolerance=5)[source]

                                              Bases: EnergyModel

                                              Sets the energy to the negative of the spacegroup number. Higher symmetry => lower “energy”.

                                              @@ -3919,13 +3914,13 @@

                                              Submodules
                                              -as_dict()[source]
                                              +as_dict()[source]

                                              MSONable dict.

                                              -get_energy(structure: Structure)[source]
                                              +get_energy(structure: Structure)[source]
                                              Parameters:

                                              structure – Structure.

                                              @@ -3946,7 +3941,7 @@

                                              Submodules
                                              -class Birch(volumes, energies)[source]
                                              +class Birch(volumes: Sequence[float], energies: Sequence[float])[source]

                                              Bases: EOSBase

                                              Birch EOS.

                                              @@ -3961,7 +3956,7 @@

                                              Submodules
                                              -class BirchMurnaghan(volumes, energies)[source]
                                              +class BirchMurnaghan(volumes: Sequence[float], energies: Sequence[float])[source]

                                              Bases: EOSBase

                                              BirchMurnaghan EOS.

                                              @@ -3976,7 +3971,7 @@

                                              Submodules
                                              -class DeltaFactor(volumes, energies)[source]
                                              +class DeltaFactor(volumes: Sequence[float], energies: Sequence[float])[source]

                                              Bases: PolynomialEOS

                                              Fitting a polynomial EOS using delta factor.

                                              @@ -3989,7 +3984,7 @@

                                              Submodules
                                              -fit(order=3)[source]
                                              +fit(order: int = 3) → None[source]

                                              Overridden since this eos works with volume**(2/3) instead of volume.

                                              @@ -3997,7 +3992,7 @@

                                              Submodules
                                              -class EOS(eos_name='murnaghan')[source]
                                              +class EOS(eos_name: str = 'murnaghan')[source]

                                              Bases: object

                                              Convenient wrapper. Retained in its original state to ensure backward compatibility.

                                              @@ -4028,12 +4023,12 @@

                                              Submodules
                                              -MODELS: ClassVar = {'birch': <class 'pymatgen.analysis.eos.Birch'>, 'birch_murnaghan': <class 'pymatgen.analysis.eos.BirchMurnaghan'>, 'deltafactor': <class 'pymatgen.analysis.eos.DeltaFactor'>, 'murnaghan': <class 'pymatgen.analysis.eos.Murnaghan'>, 'numerical_eos': <class 'pymatgen.analysis.eos.NumericalEOS'>, 'pourier_tarantola': <class 'pymatgen.analysis.eos.PourierTarantola'>, 'vinet': <class 'pymatgen.analysis.eos.Vinet'>}[source]
                                              +MODELS: ClassVar[dict[str, Any]] = {'birch': <class 'pymatgen.analysis.eos.Birch'>, 'birch_murnaghan': <class 'pymatgen.analysis.eos.BirchMurnaghan'>, 'deltafactor': <class 'pymatgen.analysis.eos.DeltaFactor'>, 'murnaghan': <class 'pymatgen.analysis.eos.Murnaghan'>, 'numerical_eos': <class 'pymatgen.analysis.eos.NumericalEOS'>, 'pourier_tarantola': <class 'pymatgen.analysis.eos.PourierTarantola'>, 'vinet': <class 'pymatgen.analysis.eos.Vinet'>}[source]

                                              -fit(volumes, energies)[source]
                                              +fit(volumes: Sequence[float], energies: Sequence[float]) → EOSBase[source]

                                              Fit energies as function of volumes.

                                              Parameters:
                                              @@ -4055,7 +4050,7 @@

                                              Submodules
                                              -class EOSBase(volumes, energies)[source]
                                              +class EOSBase(volumes: Sequence[float], energies: Sequence[float])[source]

                                              Bases: ABC

                                              Abstract class that must be subclassed by all equation of state implementations.

                                              @@ -4069,38 +4064,38 @@

                                              Submodules
                                              -property b0: float[source]
                                              +property b0: float[source]

                                              The bulk modulus in units of energy/unit of volume^3.

                                              -property b0_GPa: FloatWithUnit[source]
                                              +property b0_GPa: FloatWithUnit[source]

                                              The bulk modulus in GPa. This assumes the energy and volumes are in eV and Ang^3.

                                              -property b1[source]
                                              +property b1[source]

                                              The derivative of bulk modulus w.r.t. pressure(dimensionless).

                                              -property e0: float[source]
                                              +property e0: float[source]

                                              The min energy.

                                              -fit()[source]
                                              +fit() → None[source]

                                              Do the fitting. Does least square fitting. If you want to use custom fitting, must override this.

                                              -func(volume)[source]
                                              +func(volume)[source]

                                              The equation of state function with the parameters other than volume set to the ones obtained from fitting.

                                              @@ -4115,7 +4110,7 @@

                                              Submodules
                                              -plot(width=8, height=None, ax: plt.Axes = None, dpi=None, **kwargs)[source]
                                              +plot(width: float = 8, height: float | None = None, ax: plt.Axes = None, dpi: float | None = None, **kwargs) → plt.Axes[source]

                                              Plot the equation of state.

                                              Parameters:
                                              @@ -4125,7 +4120,7 @@

                                              Submodules
                                              -plot_ax(ax: plt.Axes = None, fontsize=12, **kwargs)[source]
                                              +plot_ax(ax: plt.Axes | None = None, fontsize: float = 12, **kwargs) → plt.Figure[source]

                                              Plot the equation of state on axis ax.

                                              Parameters:

                                              • ax – matplotlib Axes or None if a new figure should be created.

                                              • fontsize – Legend fontsize.

                                                • -

                                              • color (str) – plot color.

                                                • -

                                              • label (str) – Plot label

                                                • -

                                              • text (str) – Legend text (options)

                                              Returns:
                                              @@ -4201,13 +4193,13 @@

                                              Submodules
                                              -property results[source]
                                              +property results: dict[str, Any][source]

                                              A summary dict.

                                              -property v0[source]
                                              +property v0[source]

                                              The minimum or the reference volume in Ang^3.

                                              @@ -4215,14 +4207,14 @@

                                              Submodules
                                              -exception EOSError[source]
                                              +exception EOSError[source]

                                              Bases: Exception

                                              Error class for EOS fitting.

                                              -class Murnaghan(volumes, energies)[source]
                                              +class Murnaghan(volumes: Sequence[float], energies: Sequence[float])[source]

                                              Bases: EOSBase

                                              Murnaghan EOS.

                                              @@ -4237,7 +4229,7 @@

                                              Submodules
                                              -class NumericalEOS(volumes, energies)[source]
                                              +class NumericalEOS(volumes: Sequence[float], energies: Sequence[float])[source]

                                              Bases: PolynomialEOS

                                              A numerical EOS.

                                              @@ -4250,7 +4242,7 @@

                                              Submodules
                                              -fit(min_ndata_factor=3, max_poly_order_factor=5, min_poly_order=2)[source]
                                              +fit(min_ndata_factor: int = 3, max_poly_order_factor: int = 5, min_poly_order: int = 2) → None[source]

                                              Fit the input data to the ‘numerical eos’, the equation of state employed in the quasiharmonic Debye model described in the paper: 10.1103/PhysRevB.90.174107.

                                              @@ -4276,7 +4268,7 @@

                                              Submodules
                                              -class PolynomialEOS(volumes, energies)[source]
                                              +class PolynomialEOS(volumes: Sequence[float], energies: Sequence[float])[source]

                                              Bases: EOSBase

                                              Derives from EOSBase. Polynomial based equations of states must subclass this.

                                              @@ -4290,7 +4282,7 @@

                                              Submodules
                                              -fit(order)[source]
                                              +fit(order: int) → None[source]

                                              Do polynomial fitting and set the parameters. Uses numpy polyfit.

                                              Parameters:
                                              @@ -4303,7 +4295,7 @@

                                              Submodules
                                              -class PourierTarantola(volumes, energies)[source]
                                              +class PourierTarantola(volumes: Sequence[float], energies: Sequence[float])[source]

                                              Bases: EOSBase

                                              Pourier-Tarantola EOS.

                                              @@ -4318,7 +4310,7 @@

                                              Submodules
                                              -class Vinet(volumes, energies)[source]
                                              +class Vinet(volumes: Sequence[float], energies: Sequence[float])[source]

                                              Bases: EOSBase

                                              Vinet EOS.

                                              @@ -4337,7 +4329,7 @@

                                              Submodules
                                              -class EwaldMinimizer(matrix, m_list, num_to_return=1, algo=0)[source]
                                              +class EwaldMinimizer(matrix, m_list, num_to_return=1, algo=0)[source]

                                              Bases: object

                                              This class determines the manipulations that will minimize an Ewald matrix, given a list of possible manipulations. This class does not perform the @@ -4372,34 +4364,34 @@

                                              Submodules
                                              -ALGO_BEST_FIRST = 2[source]
                                              +ALGO_BEST_FIRST = 2[source]

                                              -ALGO_COMPLETE = 1[source]
                                              +ALGO_COMPLETE = 1[source]
                                              -ALGO_FAST = 0[source]
                                              +ALGO_FAST = 0[source]
                                              -ALGO_TIME_LIMIT = 3[source]
                                              +ALGO_TIME_LIMIT = 3[source]
                                              -add_m_list(matrix_sum, m_list)[source]
                                              +add_m_list(matrix_sum, m_list)[source]

                                              Add an m_list to the output_lists and updates the current minimum if the list is full.

                                              -best_case(matrix, m_list, indices_left)[source]
                                              +best_case(matrix, m_list, indices_left)[source]

                                              Compute a best case given a matrix and manipulation list.

                                              Parameters:
                                              @@ -4417,33 +4409,33 @@

                                              Submodules
                                              -property best_m_list[source]
                                              +property best_m_list[source]

                                              The best manipulation list found.

                                              -classmethod get_next_index(matrix, manipulation, indices_left)[source]
                                              +classmethod get_next_index(matrix, manipulation, indices_left)[source]

                                              Get an index that should have the most negative effect on the matrix sum.

                                              -minimize_matrix()[source]
                                              +minimize_matrix()[source]

                                              Get the permutations that produce the lowest Ewald sum calls recursive function to iterate through permutations.

                                              -property minimized_sum[source]
                                              +property minimized_sum[source]

                                              The minimized Ewald sum.

                                              -property output_lists[source]
                                              +property output_lists[source]

                                              Output lists.

                                              @@ -4451,7 +4443,7 @@

                                              Submodules
                                              -class EwaldSummation(structure, real_space_cut=None, recip_space_cut=None, eta=None, acc_factor=12.0, w=0.7071067811865475, compute_forces=False)[source]
                                              +class EwaldSummation(structure, real_space_cut=None, recip_space_cut=None, eta=None, acc_factor=12.0, w=0.7071067811865475, compute_forces=False)[source]

                                              Bases: MSONable

                                              Calculates the electrostatic energy of a periodic array of charges using the Ewald technique.

                                              @@ -4499,12 +4491,12 @@

                                              Submodules
                                              -CONV_FACT = 14.39964547842567[source]
                                              +CONV_FACT = 14.39964547842567[source]

                                              -as_dict(verbosity: int = 0) → dict[source]
                                              +as_dict(verbosity: int = 0) → dict[source]

                                              JSON-serialization dict representation of EwaldSummation.

                                              Parameters:
                                              @@ -4516,13 +4508,13 @@

                                              Submodules
                                              -compute_partial_energy(removed_indices)[source]
                                              +compute_partial_energy(removed_indices)[source]

                                              Get total Ewald energy for certain sites being removed, i.e. zeroed out.

                                              -compute_sub_structure(sub_structure, tol: float = 0.001)[source]
                                              +compute_sub_structure(sub_structure, tol: float = 0.001)[source]

                                              Get total Ewald energy for an sub structure in the same lattice. The sub_structure must be a subset of the original structure, with possible different charges.

                                              @@ -4541,19 +4533,19 @@

                                              Submodules
                                              -property eta[source]
                                              +property eta[source]

                                              Eta value used in Ewald summation.

                                              -property forces[source]
                                              +property forces[source]

                                              The forces on each site as a Nx3 matrix. Each row corresponds to a site.

                                              -classmethod from_dict(dct: dict[str, Any], fmt: str | None = None, **kwargs) → Self[source]
                                              +classmethod from_dict(dct: dict[str, Any], fmt: str | None = None, **kwargs) → Self[source]

                                              Create an EwaldSummation instance from JSON-serialized dictionary.

                                              Parameters:
                                              @@ -4573,7 +4565,7 @@

                                              Submodules
                                              -get_site_energy(site_index)[source]
                                              +get_site_energy(site_index)[source]

                                              Compute the energy for a single site in the structure.

                                              Parameters:
                                              @@ -4590,39 +4582,39 @@

                                              Submodules
                                              -property point_energy[source]
                                              +property point_energy[source]

                                              The point energy.

                                              -property point_energy_matrix[source]
                                              +property point_energy_matrix[source]

                                              The point space matrix. A diagonal matrix with the point terms for each site in the diagonal elements.

                                              -property real_space_energy[source]
                                              +property real_space_energy[source]

                                              The real space energy.

                                              -property real_space_energy_matrix[source]
                                              +property real_space_energy_matrix[source]

                                              The real space energy matrix. Each matrix element (i, j) corresponds to the interaction energy between site i and site j in real space.

                                              -property reciprocal_space_energy[source]
                                              +property reciprocal_space_energy[source]

                                              The reciprocal space energy.

                                              -property reciprocal_space_energy_matrix[source]
                                              +property reciprocal_space_energy_matrix[source]

                                              The reciprocal space energy matrix. Each matrix element (i, j) corresponds to the interaction energy between site i and site j in reciprocal space.

                                              @@ -4630,13 +4622,13 @@

                                              Submodules
                                              -property total_energy[source]
                                              +property total_energy[source]

                                              The total energy.

                                              -property total_energy_matrix[source]
                                              +property total_energy_matrix[source]

                                              The total energy matrix. Each matrix element (i, j) corresponds to the total interaction energy between site i and site j.

                                              Note that this does not include the charged-cell energy, which is only important @@ -4647,7 +4639,7 @@

                                              Submodules
                                              -compute_average_oxidation_state(site)[source]
                                              +compute_average_oxidation_state(site)[source]

                                              Calculates the average oxidation state of a site.

                                              Parameters:
                                              @@ -4665,12 +4657,12 @@

                                              Submodules
                                              -class ExcitationSpectrum(x, y)[source]
                                              +class ExcitationSpectrum(x, y)[source]

                                              Bases: Spectrum

                                              Basic excitation spectrum object.

                                              -x[source]
                                              +x[source]

                                              The sequence of energies.

                                              Type:
                                              @@ -4681,7 +4673,7 @@

                                              Submodules
                                              -y[source]
                                              +y[source]

                                              The sequence of mu(E).

                                              Type:
                                              @@ -4700,12 +4692,12 @@

                                              Submodules
                                              -XLABEL = 'Energy (eV)'[source]
                                              +XLABEL = 'Energy (eV)'[source]

                                              -YLABEL = 'Intensity'[source]
                                              +YLABEL = 'Intensity'[source]

                                              @@ -4716,7 +4708,7 @@

                                              Submodules
                                              -class Fragmenter(molecule: Molecule, edges: list | None = None, depth: int = 1, open_rings: bool = False, use_metal_edge_extender: bool = False, opt_steps: int = 10000, prev_unique_frag_dict: dict | None = None, assume_previous_thoroughness: bool = True)[source]
                                              +class Fragmenter(molecule: Molecule, edges: list | None = None, depth: int = 1, open_rings: bool = False, use_metal_edge_extender: bool = False, opt_steps: int = 10000, prev_unique_frag_dict: dict | None = None, assume_previous_thoroughness: bool = True)[source]

                                              Bases: MSONable

                                              Molecule fragmenter class.

                                              Standard constructor for molecule fragmentation.

                                              @@ -4760,7 +4752,7 @@

                                              Submodules
                                              -open_ring(mol_graph: MoleculeGraph, bond: list, opt_steps: int) → MoleculeGraph[source]
                                              +open_ring(mol_graph: MoleculeGraph, bond: list, opt_steps: int) → MoleculeGraph[source]

                                              Open a ring using OpenBabel’s local opt. Given a molecule graph and a bond, convert the molecule graph into an OpenBabel molecule, remove the given bond, perform the local opt with the number of steps determined by @@ -4774,7 +4766,7 @@

                                              Submodules
                                              -class FunctionalGroupExtractor(molecule, optimize=False)[source]
                                              +class FunctionalGroupExtractor(molecule, optimize=False)[source]

                                              Bases: object

                                              This class is used to algorithmically parse a molecule (represented by an instance of pymatgen.analysis.graphs.MoleculeGraph) and determine arbitrary @@ -4792,7 +4784,7 @@

                                              Submodules
                                              -categorize_functional_groups(groups)[source]
                                              +categorize_functional_groups(groups)[source]

                                              Determine classes of functional groups present in a set.

                                              Parameters:
                                              @@ -4808,7 +4800,7 @@

                                              Submodules
                                              -get_all_functional_groups(elements=None, func_groups=None, catch_basic=True)[source]
                                              +get_all_functional_groups(elements=None, func_groups=None, catch_basic=True)[source]

                                              Identify all functional groups (or all within a certain subset) in the molecule, combining the methods described above.

                                              @@ -4832,7 +4824,7 @@

                                              Submodules
                                              -get_basic_functional_groups(func_groups=None)[source]
                                              +get_basic_functional_groups(func_groups=None)[source]

                                              Identify functional groups that cannot be identified by the Ertl method of get_special_carbon and get_heteroatoms, such as benzene rings, methyl groups, and ethyl groups.

                                              @@ -4852,7 +4844,7 @@

                                              Submodules
                                              -get_heteroatoms(elements=None)[source]
                                              +get_heteroatoms(elements=None)[source]

                                              Identify non-H, non-C atoms in the MoleculeGraph, returning a list of their node indices.

                                              @@ -4870,7 +4862,7 @@

                                              Submodules
                                              -get_special_carbon(elements=None)[source]
                                              +get_special_carbon(elements=None)[source]

                                              Identify Carbon atoms in the MoleculeGraph that fit the characteristics defined Ertl (2017), returning a list of their node indices.

                                              @@ -4896,7 +4888,7 @@

                                              Submodules +link_marked_atoms(atoms)[source]

                                              Take a list of marked “interesting” atoms (heteroatoms, special carbons) and attempt to connect them, returning a list of disjoint groups of special atoms (and their connected hydrogens).

                                              @@ -4919,36 +4911,36 @@

                                              Submodules
                                              -class ConnectedSite(site, jimage, index, weight, dist)[source]
                                              +class ConnectedSite(site, jimage, index, weight, dist)[source]

                                              Bases: NamedTuple

                                              Create new instance of ConnectedSite(site, jimage, index, weight, dist)

                                              -dist: float[source]
                                              +dist: float[source]

                                              Alias for field number 4

                                              -index: Any[source]
                                              +index: Any[source]

                                              Alias for field number 2

                                              -jimage: Tuple3Ints[source]
                                              +jimage: Tuple3Ints[source]

                                              Alias for field number 1

                                              -site: PeriodicSite[source]
                                              +site: PeriodicSite[source]

                                              Alias for field number 0

                                              -weight: float[source]
                                              +weight: float[source]

                                              Alias for field number 3

                                              @@ -4956,7 +4948,7 @@

                                              Submodules
                                              -exception MolGraphSplitError[source]
                                              +exception MolGraphSplitError[source]

                                              Bases: Exception

                                              Raised when a molecule graph is failed to split into two disconnected subgraphs.

                                              @@ -4964,7 +4956,7 @@

                                              Submodules
                                              -class MoleculeGraph(molecule, graph_data=None)[source]
                                              +class MoleculeGraph(molecule, graph_data=None)[source]

                                              Bases: MSONable

                                              This is a class for annotating a Molecule with bond information, stored in the form of a graph. A “bond” does @@ -4993,7 +4985,7 @@

                                              Submodules
                                              -add_edge(from_index, to_index, weight=None, warn_duplicates=True, edge_properties=None)[source]
                                              +add_edge(from_index, to_index, weight=None, warn_duplicates=True, edge_properties=None)[source]

                                              Add edge to graph.

                                              Since physically a ‘bond’ (or other connection between sites) doesn’t have a direction, from_index, @@ -5018,7 +5010,7 @@

                                              Submodules
                                              -alter_edge(from_index, to_index, new_weight=None, new_edge_properties=None)[source]
                                              +alter_edge(from_index, to_index, new_weight=None, new_edge_properties=None)[source]

                                              Alters either the weight or the edge_properties of an edge in the MoleculeGraph.

                                              @@ -5041,7 +5033,7 @@

                                              Submodules
                                              -as_dict()[source]
                                              +as_dict()[source]

                                              As in pymatgen.core.Molecule except with using to_dict_of_dicts from NetworkX to store graph information.

                                              @@ -5049,7 +5041,7 @@

                                              Submodules
                                              -break_edge(from_index, to_index, allow_reverse=False)[source]
                                              +break_edge(from_index, to_index, allow_reverse=False)[source]

                                              Remove an edge from the MoleculeGraph.

                                              Parameters:
                                              @@ -5066,14 +5058,14 @@

                                              Submodules
                                              -build_unique_fragments()[source]
                                              +build_unique_fragments()[source]

                                              Find all possible fragment combinations of the MoleculeGraphs (in other words, all connected induced subgraphs).

                                              -diff(other, strict=True)[source]
                                              +diff(other, strict=True)[source]

                                              Compares two MoleculeGraphs. Returns dict with keys ‘self’, ‘other’, ‘both’ with edges that are present in only one MoleculeGraph (‘self’ and @@ -5103,7 +5095,7 @@

                                              Submodules
                                              -draw_graph_to_file(filename='graph', diff=None, hide_unconnected_nodes=False, hide_image_edges=True, edge_colors=False, node_labels=False, weight_labels=False, image_labels=False, color_scheme='VESTA', keep_dot=False, algo='fdp')[source]
                                              +draw_graph_to_file(filename='graph', diff=None, hide_unconnected_nodes=False, hide_image_edges=True, edge_colors=False, node_labels=False, weight_labels=False, image_labels=False, color_scheme='VESTA', keep_dot=False, algo='fdp')[source]

                                              Draws graph using GraphViz.

                                              The networkx graph object itself can also be drawn with networkx’s in-built graph drawing methods, but @@ -5143,19 +5135,19 @@

                                              Submodules
                                              -property edge_weight_name[source]
                                              +property edge_weight_name[source]

                                              Name of the edge weight property of graph.

                                              -property edge_weight_unit[source]
                                              +property edge_weight_unit[source]

                                              Units of the edge weight property of graph.

                                              -find_rings(including=None) → list[list[tuple[int, int]]][source]
                                              +find_rings(including=None) → list[list[tuple[int, int]]][source]

                                              Find ring structures in the MoleculeGraph.

                                              Parameters:
                                              @@ -5183,7 +5175,7 @@

                                              Submodules
                                              -classmethod from_dict(dct: dict) → Self[source]
                                              +classmethod from_dict(dct: dict) → Self[source]

                                              As in pymatgen.core.Molecule except restoring graphs using from_dict_of_dicts from NetworkX to restore graph information.

                                              @@ -5191,7 +5183,7 @@

                                              Submodules
                                              -classmethod from_edges(molecule: Molecule, edges: dict[tuple[int, int], None | dict]) → Self[source]
                                              +classmethod from_edges(molecule: Molecule, edges: dict[tuple[int, int], None | dict]) → Self[source]

                                              Constructor for MoleculeGraph, using pre-existing or pre-defined edges with optional edge parameters.

                                              @@ -5212,7 +5204,7 @@

                                              Submodules
                                              -classmethod from_empty_graph(molecule, name='bonds', edge_weight_name=None, edge_weight_units=None) → Self[source]
                                              +classmethod from_empty_graph(molecule, name='bonds', edge_weight_name=None, edge_weight_units=None) → Self[source]

                                              Constructor for MoleculeGraph, returns a MoleculeGraph object with an empty graph (no edges, only nodes defined that correspond to Sites in Molecule).

                                              @@ -5235,7 +5227,7 @@

                                              Submodules
                                              -classmethod from_local_env_strategy(molecule, strategy) → Self[source]
                                              +classmethod from_local_env_strategy(molecule, strategy) → Self[source]

                                              Constructor for MoleculeGraph, using a strategy from pymatgen.analysis.local_env.

                                              @@ -5254,7 +5246,7 @@

                                              Submodules
                                              -get_connected_sites(n)[source]
                                              +get_connected_sites(n)[source]

                                              Get a named tuple of neighbors of site n: periodic_site, jimage, index, weight. Index is the index of the corresponding site @@ -5276,7 +5268,7 @@

                                              Submodules
                                              -get_coordination_of_site(n) → int[source]
                                              +get_coordination_of_site(n) → int[source]

                                              Get the number of neighbors of site n. In graph terms, simply returns degree of node corresponding to site n.

                                              @@ -5295,7 +5287,7 @@

                                              Submodules
                                              -get_disconnected_fragments(return_index_map: bool = False)[source]
                                              +get_disconnected_fragments(return_index_map: bool = False)[source]

                                              Determine if the MoleculeGraph is connected. If it is not, separate the MoleculeGraph into different MoleculeGraphs, where each resulting MoleculeGraph is a disconnected subgraph of the original. Currently, this function naively assigns @@ -5321,7 +5313,7 @@

                                              Submodules
                                              -insert_node(idx, species, coords, validate_proximity=False, site_properties=None, edges=None)[source]
                                              +insert_node(idx, species, coords, validate_proximity=False, site_properties=None, edges=None)[source]

                                              A wrapper around Molecule.insert(), which also incorporates the new site into the MoleculeGraph.

                                              @@ -5347,7 +5339,7 @@

                                              Submodules
                                              -isomorphic_to(other: MoleculeGraph) → bool[source]
                                              +isomorphic_to(other: MoleculeGraph) → bool[source]

                                              Checks if the graphs of two MoleculeGraphs are isomorphic to one another. In order to prevent problems with misdirected edges, both graphs are converted into undirected nx.Graph objects.

                                              @@ -5363,13 +5355,13 @@

                                              Submodules
                                              -property name[source]
                                              +property name[source]

                                              Name of graph.

                                              -remove_nodes(indices: list[int]) → None[source]
                                              +remove_nodes(indices: list[int]) → None[source]

                                              A wrapper for Molecule.remove_sites().

                                              Parameters:
                                              @@ -5380,7 +5372,7 @@

                                              Submodules
                                              -replace_group(index, func_grp, strategy, bond_order=1, graph_dict=None, strategy_params=None)[source]
                                              +replace_group(index, func_grp, strategy, bond_order=1, graph_dict=None, strategy_params=None)[source]

                                              Builds off of Molecule.substitute and MoleculeGraph.substitute_group to replace a functional group in self.molecule with a functional group. This method also amends self.graph to incorporate the new functional @@ -5421,14 +5413,14 @@

                                              Submodules
                                              -set_node_attributes()[source]
                                              +set_node_attributes()[source]

                                              Replicates molecule site properties (specie, coords, etc.) in the MoleculeGraph.

                                              -sort(key: Callable[[Molecule], float] | None = None, reverse: bool = False) → None[source]
                                              +sort(key: Callable[[Molecule], float] | None = None, reverse: bool = False) → None[source]

                                              Same as Molecule.sort(). Also remaps nodes in graph.

                                              Parameters:
                                              @@ -5442,7 +5434,7 @@

                                              Submodules
                                              -split_molecule_subgraphs(bonds, allow_reverse=False, alterations=None)[source]
                                              +split_molecule_subgraphs(bonds, allow_reverse=False, alterations=None)[source]

                                              Split MoleculeGraph into two or more MoleculeGraphs by breaking a set of bonds. This function uses MoleculeGraph.break_edge repeatedly to create @@ -5481,7 +5473,7 @@

                                              Submodules
                                              -substitute_group(index, func_grp, strategy, bond_order=1, graph_dict=None, strategy_params=None)[source]
                                              +substitute_group(index, func_grp, strategy, bond_order=1, graph_dict=None, strategy_params=None)[source]

                                              Builds off of Molecule.substitute to replace an atom in self.molecule with a functional group. This method also amends self.graph to incorporate the new functional group.

                                              @@ -5530,24 +5522,24 @@

                                              Submodules
                                              -classmethod with_edges(*args, **kwargs)[source]
                                              +classmethod with_edges(*args, **kwargs)[source]

                                              -classmethod with_empty_graph(*args, **kwargs)[source]
                                              +classmethod with_empty_graph(*args, **kwargs)[source]
                                              -classmethod with_local_env_strategy(*args, **kwargs)[source]
                                              +classmethod with_local_env_strategy(*args, **kwargs)[source]
                                              -class StructureGraph(structure: Structure, graph_data: dict | None = None)[source]
                                              +class StructureGraph(structure: Structure, graph_data: dict | None = None)[source]

                                              Bases: MSONable

                                              This is a class for annotating a Structure with bond information, stored in the form of a graph. A “bond” does not necessarily have to be a chemical bond, but can store @@ -5575,7 +5567,7 @@

                                              Submodules
                                              -add_edge(from_index: int, to_index: int, from_jimage: Tuple3Ints = (0, 0, 0), to_jimage: Tuple3Ints | None = None, weight: float | None = None, warn_duplicates: bool = True, edge_properties: dict | None = None) → None[source]
                                              +add_edge(from_index: int, to_index: int, from_jimage: Tuple3Ints = (0, 0, 0), to_jimage: Tuple3Ints | None = None, weight: float | None = None, warn_duplicates: bool = True, edge_properties: dict | None = None) → None[source]

                                              Add edge to graph.

                                              Since physically a ‘bond’ (or other connection between sites) doesn’t have a direction, from_index, @@ -5603,7 +5595,7 @@

                                              Submodules
                                              -alter_edge(from_index: int, to_index: int, to_jimage: tuple | None = None, new_weight: float | None = None, new_edge_properties: dict | None = None)[source]
                                              +alter_edge(from_index: int, to_index: int, to_jimage: tuple | None = None, new_weight: float | None = None, new_edge_properties: dict | None = None)[source]

                                              Alters either the weight or the edge_properties of an edge in the StructureGraph.

                                              @@ -5627,7 +5619,7 @@

                                              Submodules
                                              -as_dict() → dict[source]
                                              +as_dict() → dict[source]

                                              As in pymatgen.core.Structure except with using to_dict_of_dicts from NetworkX to store graph information.

                                              @@ -5635,7 +5627,7 @@

                                              Submodules
                                              -break_edge(from_index: int, to_index: int, to_jimage: tuple | None = None, allow_reverse: bool = False) → None[source]
                                              +break_edge(from_index: int, to_index: int, to_jimage: tuple | None = None, allow_reverse: bool = False) → None[source]

                                              Remove an edge from the StructureGraph. If no image is given, this method will fail.

                                              Parameters:
                                              @@ -5653,7 +5645,7 @@

                                              Submodules
                                              -diff(other: StructureGraph, strict: bool = True) → dict[source]
                                              +diff(other: StructureGraph, strict: bool = True) → dict[source]

                                              Compares two StructureGraphs. Returns dict with keys ‘self’, ‘other’, ‘both’ with edges that are present in only one StructureGraph (‘self’ and @@ -5684,7 +5676,7 @@

                                              Submodules
                                              -draw_graph_to_file(filename: str = 'graph', diff: StructureGraph = None, hide_unconnected_nodes: bool = False, hide_image_edges: bool = True, edge_colors: bool = False, node_labels: bool = False, weight_labels: bool = False, image_labels: bool = False, color_scheme: str = 'VESTA', keep_dot: bool = False, algo: str = 'fdp')[source]
                                              +draw_graph_to_file(filename: str = 'graph', diff: StructureGraph = None, hide_unconnected_nodes: bool = False, hide_image_edges: bool = True, edge_colors: bool = False, node_labels: bool = False, weight_labels: bool = False, image_labels: bool = False, color_scheme: str = 'VESTA', keep_dot: bool = False, algo: str = 'fdp')[source]

                                              Draws graph using GraphViz.

                                              The networkx graph object itself can also be drawn with networkx’s in-built graph drawing methods, but @@ -5723,26 +5715,26 @@

                                              Submodules
                                              -property edge_weight_name: str[source]
                                              +property edge_weight_name: str[source]

                                              Name of the edge weight property of graph.

                                              -property edge_weight_unit[source]
                                              +property edge_weight_unit[source]

                                              Units of the edge weight property of graph.

                                              -classmethod from_dict(dct: dict) → Self[source]
                                              +classmethod from_dict(dct: dict) → Self[source]

                                              As in pymatgen.core.Structure except restoring graphs using from_dict_of_dicts from NetworkX to restore graph information.

                                              -classmethod from_edges(structure: Structure, edges: dict) → Self[source]
                                              +classmethod from_edges(structure: Structure, edges: dict) → Self[source]

                                              Constructor for MoleculeGraph, using pre-existing or pre-defined edges with optional edge parameters.

                                              @@ -5764,7 +5756,7 @@

                                              Submodules
                                              -classmethod from_empty_graph(structure: Structure, name: str = 'bonds', edge_weight_name: str | None = None, edge_weight_units: str | None = None) → Self[source]
                                              +classmethod from_empty_graph(structure: Structure, name: str = 'bonds', edge_weight_name: str | None = None, edge_weight_units: str | None = None) → Self[source]

                                              Constructor for an empty StructureGraph, i.e. no edges, containing only nodes corresponding to sites in Structure.

                                              @@ -5791,7 +5783,7 @@

                                              Submodules
                                              -classmethod from_local_env_strategy(structure: Structure, strategy: NearNeighbors, weights: bool = False, edge_properties: bool = False) → Self[source]
                                              +classmethod from_local_env_strategy(structure: Structure, strategy: NearNeighbors, weights: bool = False, edge_properties: bool = False) → Self[source]

                                              Constructor for StructureGraph, using a strategy from pymatgen.analysis.local_env.

                                              @@ -5808,7 +5800,7 @@

                                              Submodules
                                              -get_connected_sites(n: int, jimage: Tuple3Ints = (0, 0, 0)) → list[ConnectedSite][source]
                                              +get_connected_sites(n: int, jimage: Tuple3Ints = (0, 0, 0)) → list[ConnectedSite][source]

                                              Get a named tuple of neighbors of site n: periodic_site, jimage, index, weight. Index is the index of the corresponding site @@ -5830,7 +5822,7 @@

                                              Submodules
                                              -get_coordination_of_site(n: int) → int[source]
                                              +get_coordination_of_site(n: int) → int[source]

                                              Get the number of neighbors of site n. In graph terms, simply returns degree of node corresponding to site n.

                                              @@ -5848,7 +5840,7 @@

                                              Submodules
                                              -get_subgraphs_as_molecules(use_weights: bool = False) → list[Molecule][source]
                                              +get_subgraphs_as_molecules(use_weights: bool = False) → list[Molecule][source]

                                              Retrieve subgraphs as molecules, useful for extracting molecules from periodic crystals.

                                              Will only return unique molecules, not any duplicates @@ -5871,7 +5863,7 @@

                                              Submodules
                                              -insert_node(idx: int, species: Species, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, site_properties: dict | None = None, edges: list | dict | None = None) → None[source]
                                              +insert_node(idx: int, species: Species, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, site_properties: dict | None = None, edges: list | dict | None = None) → None[source]

                                              A wrapper around Molecule.insert(), which also incorporates the new site into the MoleculeGraph.

                                              @@ -5902,13 +5894,13 @@

                                              Submodules
                                              -property name: str[source]
                                              +property name: str[source]

                                              Name of graph.

                                              -remove_nodes(indices: Sequence[int | None]) → None[source]
                                              +remove_nodes(indices: Sequence[int | None]) → None[source]

                                              A wrapper for Molecule.remove_sites().

                                              Parameters:
                                              @@ -5920,14 +5912,14 @@

                                              Submodules
                                              -set_node_attributes() → None[source]
                                              +set_node_attributes() → None[source]

                                              Get each node a “specie” and a “coords” attribute, updated with the current species and coordinates.

                                              -sort(key=None, reverse: bool = False) → None[source]
                                              +sort(key=None, reverse: bool = False) → None[source]

                                              Same as Structure.sort(). Also remaps nodes in graph.

                                              Parameters:
                                              @@ -5941,7 +5933,7 @@

                                              Submodules
                                              -substitute_group(index: int, func_grp: Molecule | str, strategy: Any, bond_order: int = 1, graph_dict: dict | None = None, strategy_params: dict | None = None)[source]
                                              +substitute_group(index: int, func_grp: Molecule | str, strategy: Any, bond_order: int = 1, graph_dict: dict | None = None, strategy_params: dict | None = None)[source]

                                              Builds off of Structure.substitute to replace an atom in self.structure with a functional group. This method also amends self.graph to incorporate the new functional group.

                                              @@ -5990,7 +5982,7 @@

                                              Submodules
                                              -property types_and_weights_of_connections: dict[source]
                                              +property types_and_weights_of_connections: dict[source]

                                              Extract a dictionary summarizing the types and weights of edges in the graph.

                                              @@ -6005,7 +5997,7 @@

                                              Submodules
                                              -types_of_coordination_environments(anonymous: bool = False) → list[str][source]
                                              +types_of_coordination_environments(anonymous: bool = False) → list[str][source]

                                              Extract information on the different co-ordination environments present in the graph.

                                              @@ -6020,7 +6012,7 @@

                                              Submodules
                                              -property weight_statistics: dict[source]
                                              +property weight_statistics: dict[source]

                                              Extract a statistical summary of edge weights present in the graph.

                                              @@ -6033,17 +6025,17 @@

                                              Submodules
                                              -classmethod with_edges(*args, **kwargs)[source]
                                              +classmethod with_edges(*args, **kwargs)[source]

                                              -classmethod with_empty_graph(*args, **kwargs)[source]
                                              +classmethod with_empty_graph(*args, **kwargs)[source]
                                              -classmethod with_local_env_strategy(*args, **kwargs)[source]
                                              +classmethod with_local_env_strategy(*args, **kwargs)[source]

                                              @@ -6065,7 +6057,7 @@

                                              Submodules
                                              -class GrandPotentialInterfacialReactivity(c1: Composition, c2: Composition, grand_pd: GrandPotentialPhaseDiagram, pd_non_grand: PhaseDiagram, include_no_mixing_energy: bool = False, norm: bool = True, use_hull_energy: bool = True)[source]
                                              +class GrandPotentialInterfacialReactivity(c1: Composition, c2: Composition, grand_pd: GrandPotentialPhaseDiagram, pd_non_grand: PhaseDiagram, include_no_mixing_energy: bool = False, norm: bool = True, use_hull_energy: bool = True)[source]

                                              Bases: InterfacialReactivity

                                              Extends upon InterfacialReactivity to allow for modelling possible reactions at the interface between two solids in the presence of an open element. The @@ -6099,7 +6091,7 @@

                                              Submodules
                                              -get_no_mixing_energy()[source]
                                              +get_no_mixing_energy()[source]

                                              Generate the opposite number of energy above grand potential convex hull for both reactants.

                                              @@ -6113,7 +6105,7 @@

                                              Submodules
                                              -class InterfacialReactivity(c1: Composition, c2: Composition, pd: PhaseDiagram, norm: bool = True, use_hull_energy: bool = False, **kwargs)[source]
                                              +class InterfacialReactivity(c1: Composition, c2: Composition, pd: PhaseDiagram, norm: bool = True, use_hull_energy: bool = False, **kwargs)[source]

                                              Bases: MSONable

                                              Model an interface between two solids and its possible reactions. The two reactants are provided as Composition objects (c1 and c2), along with the @@ -6149,12 +6141,12 @@

                                              Submodules
                                              -EV_TO_KJ_PER_MOL = 96.4853[source]
                                              +EV_TO_KJ_PER_MOL = 96.4853[source]

                                              -classmethod get_chempot_correction(element: str, temp: float, pres: float)[source]
                                              +classmethod get_chempot_correction(element: str, temp: float, pres: float)[source]

                                              Get the normalized correction term Δμ for chemical potential of a gas phase consisting of element at given temperature and pressure, referenced to that in the standard state (T_std = 298.15 K, @@ -6178,7 +6170,7 @@

                                              Submodules
                                              -get_critical_original_kink_ratio()[source]
                                              +get_critical_original_kink_ratio()[source]

                                              Get a list of molar mixing ratio for each kink between ORIGINAL (instead of processed) reactant compositions. This is the same list as mixing ratio obtained from get_kinks method @@ -6193,14 +6185,14 @@

                                              Submodules
                                              -get_dataframe() → DataFrame[source]
                                              +get_dataframe() → DataFrame[source]

                                              Get a pandas DataFrame representation of the data produced by the get_kinks() method.

                                              -get_kinks() → list[tuple[int, float, float, Reaction, float]][source]
                                              +get_kinks() → list[tuple[int, float, float, Reaction, float]][source]

                                              Find all the kinks in mixing ratio where reaction products changes along the tie-line of composition self.c1 and composition self.c2.

                                              @@ -6216,7 +6208,7 @@

                                              Submodules
                                              -property labels[source]
                                              +property labels[source]

                                              A dictionary containing kink information: {index: ‘x= mixing_ratio energy= reaction_energy reaction_equation’}. e.g. {1: ‘x= 0 energy = 0 Mn -> Mn’,

                                              @@ -6228,14 +6220,14 @@

                                              Submodules
                                              -property minimum[source]
                                              +property minimum[source]

                                              The minimum reaction energy E_min and corresponding mixing ratio x_min as tuple[float, float]: (x_min, E_min).

                                              -plot(backend: Literal['plotly', 'matplotlib'] = 'plotly') → Figure | plt.Figure[source]
                                              +plot(backend: Literal['plotly', 'matplotlib'] = 'plotly') → Figure | plt.Figure[source]

                                              Plots reaction energy as a function of mixing ratio x in self.c1 - self.c2 tie line.

                                              Parameters:
                                              @@ -6250,7 +6242,7 @@

                                              Submodules
                                              -property products[source]
                                              +property products[source]

                                              List of formulas of potential products. e.g. [‘Li’,’O2’,’Mn’].

                                              @@ -6264,7 +6256,7 @@

                                              Submodules
                                              -class BrunnerNNReal(tol: float = 0.0001, cutoff=8.0)[source]
                                              +class BrunnerNNReal(tol: float = 0.0001, cutoff=8.0)[source]

                                              Bases: NearNeighbors

                                              Determine coordination number using Brunner’s algorithm which counts the atoms that are within the largest gap in differences in real space @@ -6282,7 +6274,7 @@

                                              Submodules
                                              -get_nn_info(structure: Structure, n: int)[source]
                                              +get_nn_info(structure: Structure, n: int)[source]

                                              Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                              @@ -6308,7 +6300,7 @@

                                              Submodules
                                              -property molecules_allowed: bool[source]
                                              +property molecules_allowed: bool[source]

                                              can this NearNeighbors class be used with Molecule objects?

                                              @@ -6320,7 +6312,7 @@

                                              Submodules
                                              -property structures_allowed: bool[source]
                                              +property structures_allowed: bool[source]

                                              can this NearNeighbors class be used with Structure objects?

                                              @@ -6334,7 +6326,7 @@

                                              Submodules
                                              -class BrunnerNNReciprocal(tol: float = 0.0001, cutoff=8.0)[source]
                                              +class BrunnerNNReciprocal(tol: float = 0.0001, cutoff=8.0)[source]

                                              Bases: NearNeighbors

                                              Determine coordination number using Brunner’s algorithm which counts the atoms that are within the largest gap in differences in real space @@ -6352,7 +6344,7 @@

                                              Submodules
                                              -get_nn_info(structure: Structure, n: int)[source]
                                              +get_nn_info(structure: Structure, n: int)[source]

                                              Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                              @@ -6377,7 +6369,7 @@

                                              Submodules
                                              -property molecules_allowed: bool[source]
                                              +property molecules_allowed: bool[source]

                                              can this NearNeighbors class be used with Molecule objects?

                                              @@ -6389,7 +6381,7 @@

                                              Submodules
                                              -property structures_allowed: bool[source]
                                              +property structures_allowed: bool[source]

                                              can this NearNeighbors class be used with Structure objects?

                                              @@ -6403,7 +6395,7 @@

                                              Submodules
                                              -class BrunnerNNRelative(tol: float = 0.0001, cutoff=8.0)[source]
                                              +class BrunnerNNRelative(tol: float = 0.0001, cutoff=8.0)[source]

                                              Bases: NearNeighbors

                                              Determine coordination number using Brunner’s algorithm which counts the atoms that are within the largest gap in differences in real space @@ -6421,7 +6413,7 @@

                                              Submodules
                                              -get_nn_info(structure: Structure, n: int)[source]
                                              +get_nn_info(structure: Structure, n: int)[source]

                                              Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                              @@ -6447,7 +6439,7 @@

                                              Submodules
                                              -property molecules_allowed: bool[source]
                                              +property molecules_allowed: bool[source]

                                              can this NearNeighbors class be used with Molecule objects?

                                              @@ -6459,7 +6451,7 @@

                                              Submodules
                                              -property structures_allowed: bool[source]
                                              +property structures_allowed: bool[source]

                                              can this NearNeighbors class be used with Structure objects?

                                              @@ -6473,7 +6465,7 @@

                                              Submodules
                                              -class BrunnerNN_real(tol: float = 0.0001, cutoff=8.0)[source]
                                              +class BrunnerNN_real(tol: float = 0.0001, cutoff=8.0)[source]

                                              Bases: BrunnerNNReal

                                              Parameters:
                                              @@ -6489,7 +6481,7 @@

                                              Submodules
                                              -class BrunnerNN_reciprocal(tol: float = 0.0001, cutoff=8.0)[source]
                                              +class BrunnerNN_reciprocal(tol: float = 0.0001, cutoff=8.0)[source]

                                              Bases: BrunnerNNReciprocal

                                              Parameters:
                                              @@ -6505,7 +6497,7 @@

                                              Submodules
                                              -class BrunnerNN_relative(tol: float = 0.0001, cutoff=8.0)[source]
                                              +class BrunnerNN_relative(tol: float = 0.0001, cutoff=8.0)[source]

                                              Bases: BrunnerNNRelative

                                              Parameters:
                                              @@ -6521,7 +6513,7 @@

                                              Submodules
                                              -class CovalentBondNN(tol: float = 0.2, order=True)[source]
                                              +class CovalentBondNN(tol: float = 0.2, order=True)[source]

                                              Bases: NearNeighbors

                                              Determine near-neighbor sites and bond orders using built-in pymatgen.Molecule CovalentBond functionality.

                                              @@ -6538,7 +6530,7 @@

                                              Submodules
                                              -property extend_structure_molecules: bool[source]
                                              +property extend_structure_molecules: bool[source]

                                              Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                              @@ -6551,7 +6543,7 @@

                                              Submodules
                                              -get_bonded_structure(structure: Structure, decorate: bool = False) → MoleculeGraph[source]
                                              +get_bonded_structure(structure: Structure, decorate: bool = False) → MoleculeGraph[source]

                                              Obtain a MoleculeGraph object using this NearNeighbor class.

                                              Parameters:
                                              @@ -6573,7 +6565,7 @@

                                              Submodules
                                              -get_nn_info(structure: Structure, n: int)[source]
                                              +get_nn_info(structure: Structure, n: int)[source]

                                              Get all near-neighbor sites and weights (orders) of bonds for a given atom.

                                              @@ -6592,7 +6584,7 @@

                                              Submodules
                                              -get_nn_shell_info(structure: Structure, site_idx, shell)[source]
                                              +get_nn_shell_info(structure: Structure, site_idx, shell)[source]

                                              Get a certain nearest neighbor shell for a certain site.

                                              Determines all non-backtracking paths through the neighbor network computed by get_nn_info. The weight is determined by multiplying @@ -6627,7 +6619,7 @@

                                              Submodules
                                              -property molecules_allowed: bool[source]
                                              +property molecules_allowed: bool[source]

                                              can this NearNeighbors class be used with Molecule objects?

                                              @@ -6639,7 +6631,7 @@

                                              Submodules
                                              -property structures_allowed: bool[source]
                                              +property structures_allowed: bool[source]

                                              can this NearNeighbors class be used with Structure objects?

                                              @@ -6653,7 +6645,7 @@

                                              Submodules
                                              -class Critic2NN[source]
                                              +class Critic2NN[source]

                                              Bases: NearNeighbors

                                              Performs a topological analysis using critic2 to obtain neighbor information, using a sum of atomic charge densities. If an actual charge density is available (e.g. from a @@ -6661,7 +6653,7 @@

                                              Submodules
                                              -property extend_structure_molecules: bool[source]
                                              +property extend_structure_molecules: bool[source]

                                              Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                              @@ -6674,7 +6666,7 @@

                                              Submodules
                                              -get_bonded_structure(structure: Structure, decorate: bool = False) → StructureGraph[source]
                                              +get_bonded_structure(structure: Structure, decorate: bool = False) → StructureGraph[source]
                                              Parameters:
                                                @@ -6693,7 +6685,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int) → list[dict][source]
                                                +get_nn_info(structure: Structure, n: int) → list[dict][source]

                                                Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                                @@ -6718,7 +6710,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -6730,7 +6722,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -6744,7 +6736,7 @@

                                                Submodules
                                                -class CrystalNN(weighted_cn=False, cation_anion=False, distance_cutoffs=(0.5, 1), x_diff_weight=3.0, porous_adjustment=True, search_cutoff=7, fingerprint_length=None)[source]
                                                +class CrystalNN(weighted_cn=False, cation_anion=False, distance_cutoffs=(0.5, 1), x_diff_weight=3.0, porous_adjustment=True, search_cutoff=7, fingerprint_length=None)[source]

                                                Bases: NearNeighbors

                                                This is a custom near-neighbor method intended for use in all kinds of periodic structures (metals, minerals, porous structures, etc). It is based on a Voronoi algorithm and uses the @@ -6797,24 +6789,24 @@

                                                Submodules
                                                -class NNData(all_nninfo, cn_weights, cn_nninfo)[source]
                                                +class NNData(all_nninfo, cn_weights, cn_nninfo)[source]

                                                Bases: NamedTuple

                                                Create new instance of NNData(all_nninfo, cn_weights, cn_nninfo)

                                                -all_nninfo: list[source]
                                                +all_nninfo: list[source]

                                                Alias for field number 0

                                                -cn_nninfo: dict[source]
                                                +cn_nninfo: dict[source]

                                                Alias for field number 2

                                                -cn_weights: dict[source]
                                                +cn_weights: dict[source]

                                                Alias for field number 1

                                                @@ -6822,7 +6814,7 @@

                                                Submodules
                                                -get_cn(structure: Structure, n: int, **kwargs) → float[source]
                                                +get_cn(structure: Structure, n: int, **kwargs) → float[source]

                                                Get coordination number, CN, of site with index n in structure.

                                                Parameters:
                                                @@ -6852,7 +6844,7 @@

                                                Submodules
                                                -get_cn_dict(structure: Structure, n: int, use_weights: bool = False, **kwargs)[source]
                                                +get_cn_dict(structure: Structure, n: int, use_weights: bool = False, **kwargs)[source]

                                                Get coordination number, CN, of each element bonded to site with index n in structure.

                                                Parameters:
                                                @@ -6876,7 +6868,7 @@

                                                Submodules
                                                -get_nn_data(structure: Structure, n: int, length=None)[source]
                                                +get_nn_data(structure: Structure, n: int, length=None)[source]

                                                The main logic of the method to compute near neighbor.

                                                Parameters:
                                                @@ -6902,7 +6894,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int) → list[dict][source]
                                                +get_nn_info(structure: Structure, n: int) → list[dict][source]

                                                Get all near-neighbor information.

                                                Parameters:
                                                @@ -6930,7 +6922,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -6942,7 +6934,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -6954,7 +6946,7 @@

                                                Submodules
                                                -static transform_to_length(nn_data, length)[source]
                                                +static transform_to_length(nn_data, length)[source]

                                                Given NNData, transforms data to the specified fingerprint length.

                                                Parameters:
                                                @@ -6970,7 +6962,7 @@

                                                Submodules
                                                -class CutOffDictNN(cut_off_dict: dict | None = None)[source]
                                                +class CutOffDictNN(cut_off_dict: dict | None = None)[source]

                                                Bases: NearNeighbors

                                                A basic NN class using a dictionary of fixed cut-off distances. Only pairs of elements listed in the cut-off dictionary are considered @@ -6997,7 +6989,7 @@

                                                Submodules
                                                -property extend_structure_molecules: bool[source]
                                                +property extend_structure_molecules: bool[source]

                                                Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                @@ -7010,7 +7002,7 @@

                                                Submodules
                                                -classmethod from_preset(preset) → Self[source]
                                                +classmethod from_preset(preset) → Self[source]

                                                Initialize a CutOffDictNN according to a preset set of cutoffs.

                                                Parameters:
                                                @@ -7025,7 +7017,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int) → list[dict][source]
                                                +get_nn_info(structure: Structure, n: int) → list[dict][source]

                                                Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                                @@ -7050,7 +7042,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -7062,7 +7054,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -7076,7 +7068,7 @@

                                                Submodules
                                                -class EconNN(tol: float = 0.2, cutoff: float = 10.0, cation_anion: bool = False, use_fictive_radius: bool = False)[source]
                                                +class EconNN(tol: float = 0.2, cutoff: float = 10.0, cation_anion: bool = False, use_fictive_radius: bool = False)[source]

                                                Bases: NearNeighbors

                                                Determines the average effective coordination number for each cation in a given structure using Hoppe’s algorithm.

                                                @@ -7099,7 +7091,7 @@

                                                Submodules
                                                -property extend_structure_molecules: bool[source]
                                                +property extend_structure_molecules: bool[source]

                                                Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                @@ -7112,7 +7104,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int)[source]
                                                +get_nn_info(structure: Structure, n: int)[source]

                                                Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure.

                                                @@ -7138,7 +7130,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -7150,7 +7142,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -7164,7 +7156,7 @@

                                                Submodules
                                                -class IsayevNN(tol: float = 0.25, targets: Element | list[Element] | None = None, cutoff: float = 13.0, allow_pathological: bool = False, extra_nn_info: bool = True, compute_adj_neighbors: bool = True)[source]
                                                +class IsayevNN(tol: float = 0.25, targets: Element | list[Element] | None = None, cutoff: float = 13.0, allow_pathological: bool = False, extra_nn_info: bool = True, compute_adj_neighbors: bool = True)[source]

                                                Bases: VoronoiNN

                                                Uses the algorithm defined in 10.1038/ncomms15679.

                                                Sites are considered neighbors if (i) they share a Voronoi facet and (ii) the @@ -7185,7 +7177,7 @@

                                                Submodules
                                                -get_all_nn_info(structure: Structure) → list[list[dict[str, Any]]][source]
                                                +get_all_nn_info(structure: Structure) → list[list[dict[str, Any]]][source]
                                                Parameters:

                                                structure (Structure) – input structure.

                                                @@ -7199,7 +7191,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int) → list[dict[str, Any]][source]
                                                +get_nn_info(structure: Structure, n: int) → list[dict[str, Any]][source]

                                                Get all near-neighbor site information.

                                                Gets the associated image locations and weights of the site with index n in structure using Voronoi decomposition and distance cutoff.

                                                @@ -7229,7 +7221,7 @@

                                                Submodules
                                                -class JmolNN(tol: float = 0.45, min_bond_distance: float = 0.4, el_radius_updates: dict[SpeciesLike, float] | None = None)[source]
                                                +class JmolNN(tol: float = 0.45, min_bond_distance: float = 0.4, el_radius_updates: dict[SpeciesLike, float] | None = None)[source]

                                                Bases: NearNeighbors

                                                Determine near-neighbor sites and coordination number using an emulation of Jmol’s default autoBond() algorithm. This version of the algorithm @@ -7249,7 +7241,7 @@

                                                Submodules
                                                -property extend_structure_molecules: bool[source]
                                                +property extend_structure_molecules: bool[source]

                                                Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                @@ -7262,7 +7254,7 @@

                                                Submodules
                                                -get_max_bond_distance(el1_sym, el2_sym)[source]
                                                +get_max_bond_distance(el1_sym, el2_sym)[source]

                                                Use Jmol algorithm to determine bond length from atomic parameters.

                                                Parameters:
                                                @@ -7282,7 +7274,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int)[source]
                                                +get_nn_info(structure: Structure, n: int)[source]

                                                Get all near-neighbor sites as well as the associated image locations and weights of the site with index n using the bond identification algorithm underlying Jmol.

                                                @@ -7310,7 +7302,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -7322,7 +7314,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -7336,7 +7328,7 @@

                                                Submodules
                                                -class LocalStructOrderParams(types: list[str], parameters: list[dict[str, float] | None] | None = None, cutoff: float = -10.0)[source]
                                                +class LocalStructOrderParams(types: list[str], parameters: list[dict[str, float] | None] | None = None, cutoff: float = -10.0)[source]

                                                Bases: object

                                                This class permits the calculation of various types of local structure order parameters.

                                                @@ -7471,7 +7463,7 @@

                                                Submodules
                                                -compute_trigonometric_terms(thetas, phis)[source]
                                                +compute_trigonometric_terms(thetas, phis)[source]

                                                Compute trigonometric terms that are required to calculate bond orientational order parameters using internal variables.

                                                @@ -7495,7 +7487,7 @@

                                                Submodules
                                                -get_order_parameters(structure: Structure, n: int, indices_neighs: list[int] | None = None, tol: float = 0.0, target_spec: Species | None = None)[source]
                                                +get_order_parameters(structure: Structure, n: int, indices_neighs: list[int] | None = None, tol: float = 0.0, target_spec: Species | None = None)[source]

                                                Compute all order parameters of site n.

                                                Parameters:
                                                @@ -7551,7 +7543,7 @@

                                                Submodules
                                                -get_parameters(index: int) → dict[str | int, float] | None[source]
                                                +get_parameters(index: int) → dict[str | int, float] | None[source]

                                                Get parameters associated with calculation of the order parameter that was defined at the index provided.

                                                Attention: the parameters do not need to equal those originally @@ -7571,7 +7563,7 @@

                                                Submodules
                                                -get_q2(thetas=None, phis=None)[source]
                                                +get_q2(thetas=None, phis=None)[source]

                                                Calculates the value of the bond orientational order parameter of weight l=2. If the function is called with non-empty lists of polar and azimuthal angles the corresponding trigonometric terms @@ -7599,7 +7591,7 @@

                                                Submodules
                                                -get_q4(thetas=None, phis=None)[source]
                                                +get_q4(thetas=None, phis=None)[source]

                                                Calculates the value of the bond orientational order parameter of weight l=4. If the function is called with non-empty lists of polar and azimuthal angles the corresponding trigonometric terms @@ -7627,7 +7619,7 @@

                                                Submodules
                                                -get_q6(thetas=None, phis=None)[source]
                                                +get_q6(thetas=None, phis=None)[source]

                                                Calculates the value of the bond orientational order parameter of weight l=6. If the function is called with non-empty lists of polar and azimuthal angles the corresponding trigonometric terms @@ -7655,7 +7647,7 @@

                                                Submodules
                                                -get_type(index)[source]
                                                +get_type(index)[source]

                                                Get type of order parameter at the index provided and represented by a short string.

                                                @@ -7674,14 +7666,14 @@

                                                Submodules
                                                -property last_nneigh[source]
                                                +property last_nneigh[source]

                                                Number of neighbors encountered during the most recent order parameter calculation. A value of -1 indicates that no such calculation has yet been performed for this instance.

                                                -property num_ops: int[source]
                                                +property num_ops: int[source]

                                                Number of different order parameters that are targeted to be calculated.

                                                @@ -7689,7 +7681,7 @@

                                                Submodules
                                                -class MinimumDistanceNN(tol: float = 0.1, cutoff=10, get_all_sites=False)[source]
                                                +class MinimumDistanceNN(tol: float = 0.1, cutoff=10, get_all_sites=False)[source]

                                                Bases: NearNeighbors

                                                Determine near-neighbor sites and coordination number using the nearest neighbor(s) at distance, d_min, plus all neighbors @@ -7709,7 +7701,7 @@

                                                Submodules
                                                -property extend_structure_molecules: bool[source]
                                                +property extend_structure_molecules: bool[source]

                                                Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                @@ -7722,7 +7714,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int) → list[dict[str, Any]][source]
                                                +get_nn_info(structure: Structure, n: int) → list[dict[str, Any]][source]

                                                Get all near-neighbor sites as well as the associated image locations and weights of the site with index n using the closest neighbor distance-based method.

                                                @@ -7749,7 +7741,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -7761,7 +7753,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -7775,7 +7767,7 @@

                                                Submodules
                                                -class MinimumOKeeffeNN(tol: float = 0.1, cutoff=10)[source]
                                                +class MinimumOKeeffeNN(tol: float = 0.1, cutoff=10)[source]

                                                Bases: NearNeighbors

                                                Determine near-neighbor sites and coordination number using the neighbor(s) at closest relative distance, d_min_OKeffee, plus some @@ -7794,7 +7786,7 @@

                                                Submodules
                                                -property extend_structure_molecules: bool[source]
                                                +property extend_structure_molecules: bool[source]

                                                Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                @@ -7807,7 +7799,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int)[source]
                                                +get_nn_info(structure: Structure, n: int)[source]

                                                Get all near-neighbor sites as well as the associated image locations and weights of the site with index n using the closest relative neighbor distance-based method with O’Keeffe parameters.

                                                @@ -7835,7 +7827,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -7847,7 +7839,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -7861,7 +7853,7 @@

                                                Submodules
                                                -class MinimumVIRENN(tol: float = 0.1, cutoff=10)[source]
                                                +class MinimumVIRENN(tol: float = 0.1, cutoff=10)[source]

                                                Bases: NearNeighbors

                                                Determine near-neighbor sites and coordination number using the neighbor(s) at closest relative distance, d_min_VIRE, plus some @@ -7880,7 +7872,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int)[source]
                                                +get_nn_info(structure: Structure, n: int)[source]

                                                Get all near-neighbor sites as well as the associated image locations and weights of the site with index n using the closest relative neighbor distance-based method with VIRE atomic/ionic radii.

                                                @@ -7908,7 +7900,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -7920,7 +7912,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -7934,13 +7926,13 @@

                                                Submodules
                                                -class NearNeighbors[source]
                                                +class NearNeighbors[source]

                                                Bases: object

                                                Base class to determine near neighbors that typically include nearest neighbors and others that are within some tolerable distance.

                                                -property extend_structure_molecules: bool[source]
                                                +property extend_structure_molecules: bool[source]

                                                Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                @@ -7953,7 +7945,7 @@

                                                Submodules
                                                -get_all_nn_info(structure: Structure)[source]
                                                +get_all_nn_info(structure: Structure)[source]

                                                Get a listing of all neighbors for all sites in a structure.

                                                Parameters:
                                                @@ -7971,7 +7963,7 @@

                                                Submodules
                                                -get_bonded_structure(structure: Structure, decorate: bool = False, weights: bool = True, edge_properties: bool = False, on_disorder: on_disorder_options = 'take_majority_strict') → StructureGraph | MoleculeGraph[source]
                                                +get_bonded_structure(structure: Structure, decorate: bool = False, weights: bool = True, edge_properties: bool = False, on_disorder: on_disorder_options = 'take_majority_strict') → StructureGraph | MoleculeGraph[source]

                                                Obtain a StructureGraph object using this NearNeighbor class. Requires pip install networkx.

                                                NOTE: The StructureGraph will not contain sites or bonds that are equivalent under lattice vector translations. For more details please see the following discussion: @@ -8003,7 +7995,7 @@

                                                Submodules
                                                -get_cn(structure: Structure, n: int, use_weights: Literal[False] = False, on_disorder: Literal['take_majority_strict', 'take_majority_drop', 'take_max_species', 'error'] = 'take_majority_strict') → int[source]
                                                +get_cn(structure: Structure, n: int, use_weights: Literal[False] = False, on_disorder: Literal['take_majority_strict', 'take_majority_drop', 'take_max_species', 'error'] = 'take_majority_strict') → int[source]
                                                get_cn(structure: Structure, n: int, use_weights: Literal[True] = True, on_disorder: Literal['take_majority_strict', 'take_majority_drop', 'take_max_species', 'error'] = 'take_majority_strict') → float

                                                Get coordination number, CN, of site with index n in structure.

                                                @@ -8033,7 +8025,7 @@

                                                Submodules
                                                -get_cn_dict(structure: Structure, n: int, use_weights: bool = False)[source]
                                                +get_cn_dict(structure: Structure, n: int, use_weights: bool = False)[source]

                                                Get coordination number, CN, of each element bonded to site with index n in structure.

                                                Parameters:
                                                @@ -8057,7 +8049,7 @@

                                                Submodules
                                                -get_local_order_parameters(structure: Structure, n: int)[source]
                                                +get_local_order_parameters(structure: Structure, n: int)[source]

                                                Calculate those local structure order parameters for the given site whose ideal CN corresponds to the underlying motif (e.g., CN=4, then calculate the @@ -8085,7 +8077,7 @@

                                                Submodules
                                                -get_nn(structure: Structure, n: int)[source]
                                                +get_nn(structure: Structure, n: int)[source]

                                                Get near neighbors of site with index n in structure.

                                                Parameters:
                                                @@ -8106,7 +8098,7 @@

                                                Submodules
                                                -get_nn_images(structure: Structure, n: int)[source]
                                                +get_nn_images(structure: Structure, n: int)[source]

                                                Get image location of all near neighbors of site with index n in structure.

                                                @@ -8132,7 +8124,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int) → list[dict][source]
                                                +get_nn_info(structure: Structure, n: int) → list[dict][source]

                                                Get all near-neighbor sites as well as the associated image locations and weights of the site with index n.

                                                @@ -8162,7 +8154,7 @@

                                                Submodules
                                                -get_nn_shell_info(structure: Structure, site_idx, shell)[source]
                                                +get_nn_shell_info(structure: Structure, site_idx, shell)[source]

                                                Get a certain nearest neighbor shell for a certain site.

                                                Determines all non-backtracking paths through the neighbor network computed by get_nn_info. The weight is determined by multiplying @@ -8197,7 +8189,7 @@

                                                Submodules
                                                -get_weights_of_nn_sites(structure: Structure, n: int)[source]
                                                +get_weights_of_nn_sites(structure: Structure, n: int)[source]

                                                Get weight associated with each near neighbor of site with index n in structure.

                                                @@ -8218,7 +8210,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -8230,7 +8222,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -8244,7 +8236,7 @@

                                                Submodules
                                                -class OpenBabelNN(order=True)[source]
                                                +class OpenBabelNN(order=True)[source]

                                                Bases: NearNeighbors

                                                Determine near-neighbor sites and bond orders using OpenBabel API.

                                                NOTE: This strategy is only appropriate for molecules, and not for @@ -8259,7 +8251,7 @@

                                                Submodules
                                                -property extend_structure_molecules: bool[source]
                                                +property extend_structure_molecules: bool[source]

                                                Do Molecules need to be converted to Structures to use this NearNeighbors class? Note: this property is not defined for classes for which molecules_allowed is False.

                                                @@ -8272,7 +8264,7 @@

                                                Submodules
                                                -get_bonded_structure(structure: Structure, decorate: bool = False) → StructureGraph[source]
                                                +get_bonded_structure(structure: Structure, decorate: bool = False) → StructureGraph[source]

                                                Obtain a MoleculeGraph object using this NearNeighbor class. Requires the optional dependency networkx (pip install networkx).

                                                @@ -8296,7 +8288,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int)[source]
                                                +get_nn_info(structure: Structure, n: int)[source]

                                                Get all near-neighbor sites and weights (orders) of bonds for a given atom.

                                                @@ -8318,7 +8310,7 @@

                                                Submodules
                                                -get_nn_shell_info(structure: Structure, site_idx, shell)[source]
                                                +get_nn_shell_info(structure: Structure, site_idx, shell)[source]

                                                Get a certain nearest neighbor shell for a certain site.

                                                Determines all non-backtracking paths through the neighbor network computed by get_nn_info. The weight is determined by multiplying @@ -8353,7 +8345,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -8365,7 +8357,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -8379,7 +8371,7 @@

                                                Submodules
                                                -class ValenceIonicRadiusEvaluator(structure: Structure)[source]
                                                +class ValenceIonicRadiusEvaluator(structure: Structure)[source]

                                                Bases: object

                                                Computes site valences and ionic radii for a structure using bond valence analyzer.

                                                @@ -8390,19 +8382,19 @@

                                                Submodules
                                                -property radii[source]
                                                +property radii[source]

                                                List of ionic radii of elements in the order of sites.

                                                -property structure[source]
                                                +property structure[source]

                                                Oxidation state decorated structure.

                                                -property valences[source]
                                                +property valences[source]

                                                List of oxidation states of elements in the order of sites.

                                                @@ -8410,7 +8402,7 @@

                                                Submodules
                                                -class VoronoiNN(tol=0, targets=None, cutoff=13.0, allow_pathological=False, weight='solid_angle', extra_nn_info=True, compute_adj_neighbors=True)[source]
                                                +class VoronoiNN(tol=0, targets=None, cutoff=13.0, allow_pathological=False, weight='solid_angle', extra_nn_info=True, compute_adj_neighbors=True)[source]

                                                Bases: NearNeighbors

                                                Uses a Voronoi algorithm to determine near neighbors for each site in a structure.

                                                @@ -8433,7 +8425,7 @@

                                                Submodules
                                                -get_all_nn_info(structure: Structure)[source]
                                                +get_all_nn_info(structure: Structure)[source]
                                                Parameters:

                                                structure (Structure) – input structure.

                                                @@ -8446,7 +8438,7 @@

                                                Submodules
                                                -get_all_voronoi_polyhedra(structure: Structure)[source]
                                                +get_all_voronoi_polyhedra(structure: Structure)[source]

                                                Get the Voronoi polyhedra for all site in a simulation cell.

                                                Parameters:
                                                @@ -8476,7 +8468,7 @@

                                                Submodules
                                                -get_nn_info(structure: Structure, n: int)[source]
                                                +get_nn_info(structure: Structure, n: int)[source]

                                                Get all near-neighbor sites as well as the associated image locations and weights of the site with index n in structure using Voronoi decomposition.

                                                @@ -8503,7 +8495,7 @@

                                                Submodules
                                                -get_voronoi_polyhedra(structure: Structure, n: int)[source]
                                                +get_voronoi_polyhedra(structure: Structure, n: int)[source]

                                                Get a weighted polyhedra around a site.

                                                See ref: A Proposed Rigorous Definition of Coordination Number, M. O’Keeffe, Acta Cryst. (1979). A35, 772-775

                                                @@ -8539,7 +8531,7 @@

                                                Submodules
                                                -property molecules_allowed: bool[source]
                                                +property molecules_allowed: bool[source]

                                                can this NearNeighbors class be used with Molecule objects?

                                                @@ -8551,7 +8543,7 @@

                                                Submodules
                                                -property structures_allowed: bool[source]
                                                +property structures_allowed: bool[source]

                                                can this NearNeighbors class be used with Structure objects?

                                                @@ -8565,7 +8557,7 @@

                                                Submodules
                                                -get_neighbors_of_site_with_index(struct, n, approach='min_dist', delta=0.1, cutoff=10)[source]
                                                +get_neighbors_of_site_with_index(struct, n, approach='min_dist', delta=0.1, cutoff=10)[source]

                                                Get the neighbors of a given site using a specific neighbor-finding method.

                                                Parameters:
                                                @@ -8589,7 +8581,7 @@

                                                Submodules
                                                -get_okeeffe_distance_prediction(el1, el2)[source]
                                                +get_okeeffe_distance_prediction(el1, el2)[source]

                                                Get an estimate of the bond valence parameter (bond length) using the derived parameters from ‘Atoms Sizes and Bond Lengths in Molecules and Crystals’ (O’Keeffe & Brese, 1991). The estimate is based on two @@ -8612,7 +8604,7 @@

                                                Submodules
                                                -get_okeeffe_params(el_symbol)[source]
                                                +get_okeeffe_params(el_symbol)[source]

                                                Get the elemental parameters related to atom size and electronegativity which are used for estimating bond-valence parameters (bond length) of pairs of atoms on the basis of data provided in ‘Atoms Sizes and Bond Lengths in Molecules and Crystals’ @@ -8632,7 +8624,7 @@

                                                Submodules
                                                -gramschmidt(vin, uin)[source]
                                                +gramschmidt(vin, uin)[source]

                                                Get that part of the first input vector that is orthogonal to the second input vector. The output vector is not normalized.

                                                @@ -8648,7 +8640,7 @@

                                                Submodules
                                                -metal_edge_extender(mol_graph, cutoff: float = 2.5, metals: list | tuple | None = ('Li', 'Mg', 'Ca', 'Zn', 'B', 'Al'), coordinators: list | tuple = ('O', 'N', 'F', 'S', 'Cl'))[source]
                                                +metal_edge_extender(mol_graph, cutoff: float = 2.5, metals: list | tuple | None = ('Li', 'Mg', 'Ca', 'Zn', 'B', 'Al'), coordinators: list | tuple = ('O', 'N', 'F', 'S', 'Cl'))[source]

                                                Identify and add missed coordinate bond edges for metals.

                                                Parameters:
                                                @@ -8684,7 +8676,7 @@

                                                Submodules
                                                -oxygen_edge_extender(mol_graph: MoleculeGraph) → MoleculeGraph[source]
                                                +oxygen_edge_extender(mol_graph: MoleculeGraph) → MoleculeGraph[source]

                                                Identify and add missed O-C or O-H bonds. This is particularly important when oxygen is forming three bonds, e.g. in H3O+ or XOH2+. See https://github.com/materialsproject/pymatgen/pull/2903 for details.

                                                @@ -8703,7 +8695,7 @@

                                                Submodules
                                                -site_is_of_motif_type(struct, n, approach='min_dist', delta=0.1, cutoff=10, thresh=None)[source]
                                                +site_is_of_motif_type(struct, n, approach='min_dist', delta=0.1, cutoff=10, thresh=None)[source]

                                                Get the motif type of the site with index n in structure struct; currently featuring “tetrahedral”, “octahedral”, “bcc”, and “cp” (close-packed: fcc and hcp) as well as “square pyramidal” and @@ -8738,7 +8730,7 @@

                                                Submodules
                                                -solid_angle(center, coords)[source]
                                                +solid_angle(center, coords)[source]

                                                Helper method to calculate the solid angle of a set of coords from the center.

                                                @@ -8756,7 +8748,7 @@

                                                Submodules
                                                -vol_tetra(vt1, vt2, vt3, vt4)[source]
                                                +vol_tetra(vt1, vt2, vt3, vt4)[source]

                                                Calculate the volume of a tetrahedron, given the four vertices of vt1, vt2, vt3 and vt4.

                                                @@ -8789,14 +8781,14 @@

                                                Submoduleshttps://github.com/charnley/rmsd.

                                                -class AbstractMolAtomMapper[source]
                                                +class AbstractMolAtomMapper[source]

                                                Bases: MSONable, ABC

                                                Abstract molecular atom order mapping class. A mapping will be able to find the uniform atom order of two molecules that can pair the geometrically equivalent atoms.

                                                -classmethod from_dict(dct: dict) → Self[source]
                                                +classmethod from_dict(dct: dict) → Self[source]
                                                Parameters:

                                                dct (dict) – Dict representation.

                                                @@ -8809,7 +8801,7 @@

                                                Submodules
                                                -abstract get_molecule_hash(mol)[source]
                                                +abstract get_molecule_hash(mol)[source]

                                                Defines a hash for molecules. This allows molecules to be grouped efficiently for comparison.

                                                @@ -8824,7 +8816,7 @@

                                                Submodules
                                                -abstract uniform_labels(mol1, mol2)[source]
                                                +abstract uniform_labels(mol1, mol2)[source]

                                                Pair the geometrically equivalent atoms of the molecules.

                                                Parameters:
                                                @@ -8854,7 +8846,7 @@

                                                Submodules
                                                -class BruteForceOrderMatcher(target: Molecule)[source]
                                                +class BruteForceOrderMatcher(target: Molecule)[source]

                                                Bases: KabschMatcher

                                                Finding the best match between molecules by selecting molecule order with the smallest RMSD from all the possible order combinations.

                                                @@ -8869,7 +8861,7 @@

                                                Submodules
                                                -fit(p: Molecule, ignore_warning=False)[source]
                                                +fit(p: Molecule, ignore_warning=False)[source]

                                                Order, rotate and transform p molecule according to the best match.

                                                A ValueError will be raised when the total number of possible combinations become unfeasible (more than a million combinations).

                                                @@ -8892,7 +8884,7 @@

                                                Submodules
                                                -match(mol: Molecule, ignore_warning: bool = False) → tuple[ndarray, ndarray, ndarray, float][source]
                                                +match(mol: Molecule, ignore_warning: bool = False) → tuple[ndarray, ndarray, ndarray, float][source]

                                                Similar as KabschMatcher.match but this method also finds the order of atoms which belongs to the best match.

                                                A ValueError will be raised when the total number of possible combinations @@ -8918,7 +8910,7 @@

                                                Submodules
                                                -static permutations(atoms)[source]
                                                +static permutations(atoms)[source]

                                                Generate all the possible permutations of atom order. To achieve better performance all the cases where the atoms are different has been ignored.

                                                @@ -8927,7 +8919,7 @@

                                                Submodules
                                                -class GeneticOrderMatcher(target: Molecule, threshold: float)[source]
                                                +class GeneticOrderMatcher(target: Molecule, threshold: float)[source]

                                                Bases: KabschMatcher

                                                This method was inspired by genetic algorithms and tries to match molecules based on their already matched fragments.

                                                @@ -8956,7 +8948,7 @@

                                                Submodules
                                                -fit(p: Molecule)[source]
                                                +fit(p: Molecule)[source]

                                                Order, rotate and transform all of the matched p molecule according to the given threshold.

                                                @@ -8979,7 +8971,7 @@

                                                Submodules
                                                -match(p: Molecule)[source]
                                                +match(p: Molecule)[source]

                                                Similar as KabschMatcher.match but this method also finds all of the possible atomic orders according to the threshold.

                                                @@ -9000,7 +8992,7 @@

                                                Submodules
                                                -permutations(p: Molecule)[source]
                                                +permutations(p: Molecule)[source]

                                                Generate all of possible permutations of atom order according the threshold.

                                                Parameters:
                                                @@ -9016,7 +9008,7 @@

                                                Submodules
                                                -class HungarianOrderMatcher(target: Molecule)[source]
                                                +class HungarianOrderMatcher(target: Molecule)[source]

                                                Bases: KabschMatcher

                                                Pre-align the molecules based on their principal inertia axis and then re-orders the input atom list using the Hungarian method.

                                                @@ -9032,7 +9024,7 @@

                                                Submodules
                                                -fit(p: Molecule)[source]
                                                +fit(p: Molecule)[source]

                                                Order, rotate and transform p molecule according to the best match.

                                                Parameters:
                                                @@ -9050,7 +9042,7 @@

                                                Submodules
                                                -static get_principal_axis(coords, weights)[source]
                                                +static get_principal_axis(coords, weights)[source]

                                                Get the molecule’s principal axis.

                                                Parameters:
                                                @@ -9067,7 +9059,7 @@

                                                Submodules
                                                -match(p: Molecule)[source]
                                                +match(p: Molecule)[source]

                                                Similar as KabschMatcher.match but this method also finds the order of atoms which belongs to the best match.

                                                @@ -9088,7 +9080,7 @@

                                                Submodules
                                                -static permutations(p_atoms, p_centroid, p_weights, q_atoms, q_centroid, q_weights)[source]
                                                +static permutations(p_atoms, p_centroid, p_weights, q_atoms, q_centroid, q_weights)[source]

                                                Generate two possible permutations of atom order. This method uses the principle component of the inertia tensor to pre-align the molecules and hungarian method to determine the order. There are always two possible permutation depending on the way to pre-aligning the molecules.

                                                @@ -9111,7 +9103,7 @@

                                                Submodules
                                                -static rotation_matrix_vectors(v1, v2)[source]
                                                +static rotation_matrix_vectors(v1, v2)[source]

                                                Get the rotation matrix that rotates v1 onto v2 using Rodrigues’ rotation formula.

                                                See more: https://math.stackexchange.com/a/476311

                                                @@ -9132,7 +9124,7 @@

                                                Submodules
                                                -class InchiMolAtomMapper(angle_tolerance=10.0)[source]
                                                +class InchiMolAtomMapper(angle_tolerance=10.0)[source]

                                                Bases: AbstractMolAtomMapper

                                                Pair atoms by inchi labels.

                                                @@ -9142,13 +9134,13 @@

                                                Submodules
                                                -as_dict()[source]
                                                +as_dict()[source]

                                                Get MSONable dict.

                                                -classmethod from_dict(dct: dict) → Self[source]
                                                +classmethod from_dict(dct: dict) → Self[source]
                                                Parameters:

                                                dct (dict) – Dict Representation.

                                                @@ -9161,13 +9153,13 @@

                                                Submodules
                                                -get_molecule_hash(mol)[source]
                                                +get_molecule_hash(mol)[source]

                                                Return inchi as molecular hash.

                                                -uniform_labels(mol1, mol2)[source]
                                                +uniform_labels(mol1, mol2)[source]
                                                Parameters:
                                                  @@ -9185,18 +9177,18 @@

                                                  Submodules
                                                  -class IsomorphismMolAtomMapper[source]
                                                  +class IsomorphismMolAtomMapper[source]

                                                  Bases: AbstractMolAtomMapper

                                                  Pair atoms by isomorphism permutations in the OpenBabel::OBAlign class.

                                                  -as_dict()[source]
                                                  +as_dict()[source]

                                                  Get MSONable dict.

                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                  Parameters:

                                                  dct (dict) – Dict representation.

                                                  @@ -9209,13 +9201,13 @@

                                                  Submodules
                                                  -get_molecule_hash(mol)[source]
                                                  +get_molecule_hash(mol)[source]

                                                  Return inchi as molecular hash.

                                                  -uniform_labels(mol1, mol2)[source]
                                                  +uniform_labels(mol1, mol2)[source]

                                                  Pair the geometrically equivalent atoms of the molecules. Calculate RMSD on all possible isomorphism mappings and return mapping with the least RMSD.

                                                  @@ -9247,7 +9239,7 @@

                                                  Submodules
                                                  -class KabschMatcher(target: Molecule)[source]
                                                  +class KabschMatcher(target: Molecule)[source]

                                                  Bases: MSONable

                                                  Molecule matcher using Kabsch algorithm.

                                                  The Kabsch algorithm capable aligning two molecules by finding the parameters @@ -9264,7 +9256,7 @@

                                                  Submodules
                                                  -fit(p: Molecule)[source]
                                                  +fit(p: Molecule)[source]

                                                  Rotate and transform p molecule according to the best match.

                                                  Parameters:
                                                  @@ -9282,7 +9274,7 @@

                                                  Submodules
                                                  -static kabsch(P: ndarray, Q: ndarray)[source]
                                                  +static kabsch(P: ndarray, Q: ndarray)[source]

                                                  The Kabsch algorithm is a method for calculating the optimal rotation matrix that minimizes the root mean squared deviation (RMSD) between two paired sets of points P and Q, centered around the their centroid.

                                                  @@ -9307,7 +9299,7 @@

                                                  Submodules
                                                  -match(p: Molecule)[source]
                                                  +match(p: Molecule)[source]

                                                  Using the Kabsch algorithm the alignment of two molecules (P, Q) happens in three steps: - translate the P and Q into their centroid @@ -9337,7 +9329,7 @@

                                                  Submodules
                                                  -class MoleculeMatcher(tolerance: float = 0.01, mapper=None)[source]
                                                  +class MoleculeMatcher(tolerance: float = 0.01, mapper=None)[source]

                                                  Bases: MSONable

                                                  Match molecules and identify whether molecules are the same.

                                                  @@ -9352,13 +9344,13 @@

                                                  Submodules
                                                  -as_dict()[source]
                                                  +as_dict()[source]

                                                  Get MSONable dict.

                                                  -fit(mol1, mol2)[source]
                                                  +fit(mol1, mol2)[source]

                                                  Fit two molecules.

                                                  Parameters:
                                                  @@ -9378,7 +9370,7 @@

                                                  Submodules
                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                  Parameters:

                                                  dct (dict) – Dict representation.

                                                  @@ -9391,7 +9383,7 @@

                                                  Submodules
                                                  -get_rmsd(mol1, mol2)[source]
                                                  +get_rmsd(mol1, mol2)[source]

                                                  Get RMSD between two molecule with arbitrary atom order.

                                                  Returns:
                                                  @@ -9403,7 +9395,7 @@

                                                  Submodules
                                                  -group_molecules(mol_list)[source]
                                                  +group_molecules(mol_list)[source]

                                                  Group molecules by structural equality.

                                                  Parameters:
                                                  @@ -9431,20 +9423,20 @@

                                                  Submodules
                                                  -class CovalentRadius[source]
                                                  +class CovalentRadius[source]

                                                  Bases: object

                                                  Covalent radius of the elements.

                                                  Beatriz C. et al. Dalton Trans. 2008, 2832-2838. https://doi.org/10.1039/b801115j

                                                  -radius: ClassVar = {'Ac': 2.15, 'Ag': 1.45, 'Al': 1.21, 'Am': 1.8, 'Ar': 1.06, 'As': 1.19, 'At': 1.5, 'Au': 1.36, 'B': 0.84, 'Ba': 2.15, 'Be': 0.96, 'Bi': 1.48, 'Br': 1.2, 'C': 0.73, 'Ca': 1.76, 'Cd': 1.44, 'Ce': 2.04, 'Cl': 1.02, 'Cm': 1.69, 'Co': 1.38, 'Cr': 1.39, 'Cs': 2.44, 'Cu': 1.32, 'Dy': 1.92, 'Er': 1.89, 'Eu': 1.98, 'F': 0.57, 'Fe': 1.42, 'Fr': 2.6, 'Ga': 1.22, 'Gd': 1.96, 'Ge': 1.2, 'H': 0.31, 'He': 0.28, 'Hf': 1.75, 'Hg': 1.32, 'Ho': 1.92, 'I': 1.39, 'In': 1.42, 'Ir': 1.41, 'K': 2.03, 'Kr': 1.16, 'La': 2.07, 'Li': 1.28, 'Lu': 1.87, 'Mg': 1.41, 'Mn': 1.5, 'Mo': 1.54, 'N': 0.71, 'Na': 1.66, 'Nb': 1.64, 'Nd': 2.01, 'Ne': 0.58, 'Ni': 1.24, 'Np': 1.9, 'O': 0.66, 'Os': 1.44, 'P': 1.07, 'Pa': 2, 'Pb': 1.46, 'Pd': 1.39, 'Pm': 1.99, 'Po': 1.4, 'Pr': 2.03, 'Pt': 1.36, 'Pu': 1.87, 'Ra': 2.21, 'Rb': 2.2, 'Re': 1.51, 'Rh': 1.42, 'Rn': 1.5, 'Ru': 1.46, 'S': 1.05, 'Sb': 1.39, 'Sc': 1.7, 'Se': 1.2, 'Si': 1.11, 'Sm': 1.98, 'Sn': 1.39, 'Sr': 1.95, 'Ta': 1.7, 'Tb': 1.94, 'Tc': 1.47, 'Te': 1.38, 'Th': 2.06, 'Ti': 1.6, 'Tl': 1.45, 'Tm': 1.9, 'U': 1.96, 'V': 1.53, 'W': 1.62, 'Xe': 1.4, 'Y': 1.9, 'Yb': 1.87, 'Zn': 1.22, 'Zr': 1.75}[source]
                                                  +radius: ClassVar = {'Ac': 2.15, 'Ag': 1.45, 'Al': 1.21, 'Am': 1.8, 'Ar': 1.06, 'As': 1.19, 'At': 1.5, 'Au': 1.36, 'B': 0.84, 'Ba': 2.15, 'Be': 0.96, 'Bi': 1.48, 'Br': 1.2, 'C': 0.73, 'Ca': 1.76, 'Cd': 1.44, 'Ce': 2.04, 'Cl': 1.02, 'Cm': 1.69, 'Co': 1.38, 'Cr': 1.39, 'Cs': 2.44, 'Cu': 1.32, 'Dy': 1.92, 'Er': 1.89, 'Eu': 1.98, 'F': 0.57, 'Fe': 1.42, 'Fr': 2.6, 'Ga': 1.22, 'Gd': 1.96, 'Ge': 1.2, 'H': 0.31, 'He': 0.28, 'Hf': 1.75, 'Hg': 1.32, 'Ho': 1.92, 'I': 1.39, 'In': 1.42, 'Ir': 1.41, 'K': 2.03, 'Kr': 1.16, 'La': 2.07, 'Li': 1.28, 'Lu': 1.87, 'Mg': 1.41, 'Mn': 1.5, 'Mo': 1.54, 'N': 0.71, 'Na': 1.66, 'Nb': 1.64, 'Nd': 2.01, 'Ne': 0.58, 'Ni': 1.24, 'Np': 1.9, 'O': 0.66, 'Os': 1.44, 'P': 1.07, 'Pa': 2, 'Pb': 1.46, 'Pd': 1.39, 'Pm': 1.99, 'Po': 1.4, 'Pr': 2.03, 'Pt': 1.36, 'Pu': 1.87, 'Ra': 2.21, 'Rb': 2.2, 'Re': 1.51, 'Rh': 1.42, 'Rn': 1.5, 'Ru': 1.46, 'S': 1.05, 'Sb': 1.39, 'Sc': 1.7, 'Se': 1.2, 'Si': 1.11, 'Sm': 1.98, 'Sn': 1.39, 'Sr': 1.95, 'Ta': 1.7, 'Tb': 1.94, 'Tc': 1.47, 'Te': 1.38, 'Th': 2.06, 'Ti': 1.6, 'Tl': 1.45, 'Tm': 1.9, 'U': 1.96, 'V': 1.53, 'W': 1.62, 'Xe': 1.4, 'Y': 1.9, 'Yb': 1.87, 'Zn': 1.22, 'Zr': 1.75}[source]

                                                  -class MoleculeStructureComparator(bond_length_cap=0.3, covalent_radius={'Ac': 2.15, 'Ag': 1.45, 'Al': 1.21, 'Am': 1.8, 'Ar': 1.06, 'As': 1.19, 'At': 1.5, 'Au': 1.36, 'B': 0.84, 'Ba': 2.15, 'Be': 0.96, 'Bi': 1.48, 'Br': 1.2, 'C': 0.73, 'Ca': 1.76, 'Cd': 1.44, 'Ce': 2.04, 'Cl': 1.02, 'Cm': 1.69, 'Co': 1.38, 'Cr': 1.39, 'Cs': 2.44, 'Cu': 1.32, 'Dy': 1.92, 'Er': 1.89, 'Eu': 1.98, 'F': 0.57, 'Fe': 1.42, 'Fr': 2.6, 'Ga': 1.22, 'Gd': 1.96, 'Ge': 1.2, 'H': 0.31, 'He': 0.28, 'Hf': 1.75, 'Hg': 1.32, 'Ho': 1.92, 'I': 1.39, 'In': 1.42, 'Ir': 1.41, 'K': 2.03, 'Kr': 1.16, 'La': 2.07, 'Li': 1.28, 'Lu': 1.87, 'Mg': 1.41, 'Mn': 1.5, 'Mo': 1.54, 'N': 0.71, 'Na': 1.66, 'Nb': 1.64, 'Nd': 2.01, 'Ne': 0.58, 'Ni': 1.24, 'Np': 1.9, 'O': 0.66, 'Os': 1.44, 'P': 1.07, 'Pa': 2, 'Pb': 1.46, 'Pd': 1.39, 'Pm': 1.99, 'Po': 1.4, 'Pr': 2.03, 'Pt': 1.36, 'Pu': 1.87, 'Ra': 2.21, 'Rb': 2.2, 'Re': 1.51, 'Rh': 1.42, 'Rn': 1.5, 'Ru': 1.46, 'S': 1.05, 'Sb': 1.39, 'Sc': 1.7, 'Se': 1.2, 'Si': 1.11, 'Sm': 1.98, 'Sn': 1.39, 'Sr': 1.95, 'Ta': 1.7, 'Tb': 1.94, 'Tc': 1.47, 'Te': 1.38, 'Th': 2.06, 'Ti': 1.6, 'Tl': 1.45, 'Tm': 1.9, 'U': 1.96, 'V': 1.53, 'W': 1.62, 'Xe': 1.4, 'Y': 1.9, 'Yb': 1.87, 'Zn': 1.22, 'Zr': 1.75}, priority_bonds=(), priority_cap=0.8, ignore_ionic_bond=True, bond_13_cap=0.05)[source]
                                                  +class MoleculeStructureComparator(bond_length_cap=0.3, covalent_radius={'Ac': 2.15, 'Ag': 1.45, 'Al': 1.21, 'Am': 1.8, 'Ar': 1.06, 'As': 1.19, 'At': 1.5, 'Au': 1.36, 'B': 0.84, 'Ba': 2.15, 'Be': 0.96, 'Bi': 1.48, 'Br': 1.2, 'C': 0.73, 'Ca': 1.76, 'Cd': 1.44, 'Ce': 2.04, 'Cl': 1.02, 'Cm': 1.69, 'Co': 1.38, 'Cr': 1.39, 'Cs': 2.44, 'Cu': 1.32, 'Dy': 1.92, 'Er': 1.89, 'Eu': 1.98, 'F': 0.57, 'Fe': 1.42, 'Fr': 2.6, 'Ga': 1.22, 'Gd': 1.96, 'Ge': 1.2, 'H': 0.31, 'He': 0.28, 'Hf': 1.75, 'Hg': 1.32, 'Ho': 1.92, 'I': 1.39, 'In': 1.42, 'Ir': 1.41, 'K': 2.03, 'Kr': 1.16, 'La': 2.07, 'Li': 1.28, 'Lu': 1.87, 'Mg': 1.41, 'Mn': 1.5, 'Mo': 1.54, 'N': 0.71, 'Na': 1.66, 'Nb': 1.64, 'Nd': 2.01, 'Ne': 0.58, 'Ni': 1.24, 'Np': 1.9, 'O': 0.66, 'Os': 1.44, 'P': 1.07, 'Pa': 2, 'Pb': 1.46, 'Pd': 1.39, 'Pm': 1.99, 'Po': 1.4, 'Pr': 2.03, 'Pt': 1.36, 'Pu': 1.87, 'Ra': 2.21, 'Rb': 2.2, 'Re': 1.51, 'Rh': 1.42, 'Rn': 1.5, 'Ru': 1.46, 'S': 1.05, 'Sb': 1.39, 'Sc': 1.7, 'Se': 1.2, 'Si': 1.11, 'Sm': 1.98, 'Sn': 1.39, 'Sr': 1.95, 'Ta': 1.7, 'Tb': 1.94, 'Tc': 1.47, 'Te': 1.38, 'Th': 2.06, 'Ti': 1.6, 'Tl': 1.45, 'Tm': 1.9, 'U': 1.96, 'V': 1.53, 'W': 1.62, 'Xe': 1.4, 'Y': 1.9, 'Yb': 1.87, 'Zn': 1.22, 'Zr': 1.75}, priority_bonds=(), priority_cap=0.8, ignore_ionic_bond=True, bond_13_cap=0.05)[source]

                                                  Bases: MSONable

                                                  Check whether the connection tables of the two molecules are the same. The atom in the two molecule must be paired accordingly.

                                                  @@ -9467,7 +9459,7 @@

                                                  Submodules
                                                  -are_equal(mol1, mol2) → bool[source]
                                                  +are_equal(mol1, mol2) → bool[source]

                                                  Compare the bond table of the two molecules.

                                                  Parameters:
                                                  @@ -9481,13 +9473,13 @@

                                                  Submodules
                                                  -as_dict()[source]
                                                  +as_dict()[source]

                                                  Get MSONable dict.

                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                  Parameters:

                                                  dct (dict) – Dict representation.

                                                  @@ -9500,7 +9492,7 @@

                                                  Submodules
                                                  -static get_13_bonds(priority_bonds)[source]
                                                  +static get_13_bonds(priority_bonds)[source]
                                                  Parameters:

                                                  priority_bonds (list[tuple]) – 12 bonds

                                                  @@ -9516,12 +9508,12 @@

                                                  Submodules
                                                  -halogen_list = ('F', 'Cl', 'Br', 'I')[source]
                                                  +halogen_list = ('F', 'Cl', 'Br', 'I')[source]

                                                  -ionic_element_list = ('Na', 'Mg', 'Al', 'Sc', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Rb', 'Sr')[source]
                                                  +ionic_element_list = ('Na', 'Mg', 'Al', 'Sc', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Rb', 'Sr')[source]

                                                  @@ -9532,7 +9524,7 @@

                                                  Submodules
                                                  -class ChemicalShielding(cs_matrix, vscale=None)[source]
                                                  +class ChemicalShielding(cs_matrix, vscale=None)[source]

                                                  Bases: SquareTensor

                                                  This class extends the SquareTensor to perform extra analysis unique to NMR Chemical shielding tensors.

                                                  @@ -9557,30 +9549,30 @@

                                                  Submodules
                                                  -class HaeberlenNotation(sigma_iso, delta_sigma_iso, zeta, eta)[source]
                                                  +class HaeberlenNotation(sigma_iso, delta_sigma_iso, zeta, eta)[source]

                                                  Bases: NamedTuple

                                                  Create new instance of HaeberlenNotation(sigma_iso, delta_sigma_iso, zeta, eta)

                                                  -delta_sigma_iso: Any[source]
                                                  +delta_sigma_iso: Any[source]

                                                  Alias for field number 1

                                                  -eta: Any[source]
                                                  +eta: Any[source]

                                                  Alias for field number 3

                                                  -sigma_iso: Any[source]
                                                  +sigma_iso: Any[source]

                                                  Alias for field number 0

                                                  -zeta: Any[source]
                                                  +zeta: Any[source]

                                                  Alias for field number 2

                                                  @@ -9588,24 +9580,24 @@

                                                  Submodules
                                                  -class MarylandNotation(sigma_iso, omega, kappa)[source]
                                                  +class MarylandNotation(sigma_iso, omega, kappa)[source]

                                                  Bases: NamedTuple

                                                  Create new instance of MarylandNotation(sigma_iso, omega, kappa)

                                                  -kappa: Any[source]
                                                  +kappa: Any[source]

                                                  Alias for field number 2

                                                  -omega: Any[source]
                                                  +omega: Any[source]

                                                  Alias for field number 1

                                                  -sigma_iso: Any[source]
                                                  +sigma_iso: Any[source]

                                                  Alias for field number 0

                                                  @@ -9613,30 +9605,30 @@

                                                  Submodules
                                                  -class MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)[source]
                                                  +class MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)[source]

                                                  Bases: NamedTuple

                                                  Create new instance of MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)

                                                  -sigma_11: Any[source]
                                                  +sigma_11: Any[source]

                                                  Alias for field number 1

                                                  -sigma_22: Any[source]
                                                  +sigma_22: Any[source]

                                                  Alias for field number 2

                                                  -sigma_33: Any[source]
                                                  +sigma_33: Any[source]

                                                  Alias for field number 3

                                                  -sigma_iso: Any[source]
                                                  +sigma_iso: Any[source]

                                                  Alias for field number 0

                                                  @@ -9644,7 +9636,7 @@

                                                  Submodules
                                                  -classmethod from_maryland_notation(sigma_iso, omega, kappa) → Self[source]
                                                  +classmethod from_maryland_notation(sigma_iso, omega, kappa) → Self[source]

                                                  Initialize from Maryland notation.

                                                  Parameters:
                                                  @@ -9662,25 +9654,25 @@

                                                  Submodules
                                                  -property haeberlen_values[source]
                                                  +property haeberlen_values[source]

                                                  The Chemical shielding tensor in Haeberlen Notation.

                                                  -property maryland_values[source]
                                                  +property maryland_values[source]

                                                  The Chemical shielding tensor in Maryland Notation.

                                                  -property mehring_values[source]
                                                  +property mehring_values[source]

                                                  The Chemical shielding tensor in Mehring Notation.

                                                  -property principal_axis_system[source]
                                                  +property principal_axis_system[source]

                                                  A chemical shielding tensor aligned to the principle axis system so that only the 3 diagonal components are non-zero.

                                                  @@ -9689,7 +9681,7 @@

                                                  Submodules
                                                  -class ElectricFieldGradient(efg_matrix, vscale=None)[source]
                                                  +class ElectricFieldGradient(efg_matrix, vscale=None)[source]

                                                  Bases: SquareTensor

                                                  This class extends the SquareTensor to perform extra analysis unique to NMR Electric Field Gradient tensors in units of V/Angstrom^2.

                                                  @@ -9712,31 +9704,31 @@

                                                  Submodules
                                                  -property V_xx[source]
                                                  +property V_xx[source]

                                                  First diagonal element.

                                                  -property V_yy[source]
                                                  +property V_yy[source]

                                                  Second diagonal element.

                                                  -property V_zz[source]
                                                  +property V_zz[source]

                                                  Third diagonal element.

                                                  -property asymmetry[source]
                                                  +property asymmetry[source]

                                                  Asymmetry of the electric field tensor defined as (V_yy - V_xx)/V_zz.

                                                  -coupling_constant(specie)[source]
                                                  +coupling_constant(specie)[source]

                                                  Compute the coupling constant C_q as defined in:

                                                  Wasylishen R E, Ashbrook S E, Wimperis S. NMR of quadrupolar nuclei @@ -9765,7 +9757,7 @@

                                                  Submodules
                                                  -property principal_axis_system[source]
                                                  +property principal_axis_system[source]

                                                  An electric field gradient tensor aligned to the principle axis system so that only the 3 diagonal components are non-zero.

                                                  @@ -9778,7 +9770,7 @@

                                                  Submodules
                                                  -class CompoundPhaseDiagram(entries, terminal_compositions, normalize_terminal_compositions=True)[source]
                                                  +class CompoundPhaseDiagram(entries, terminal_compositions, normalize_terminal_compositions=True)[source]

                                                  Bases: PhaseDiagram

                                                  Generates phase diagrams from compounds as terminations instead of elements.

                                                  @@ -9802,18 +9794,18 @@

                                                  Submodules
                                                  -amount_tol = 1e-05[source]
                                                  +amount_tol = 1e-05[source]

                                                  -as_dict()[source]
                                                  +as_dict()[source]

                                                  Get MSONable dict representation of CompoundPhaseDiagram.

                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                  Parameters:

                                                  dct (dict) – dictionary representation of CompoundPhaseDiagram.

                                                  @@ -9826,7 +9818,7 @@

                                                  Submodules
                                                  -static num2str(num)[source]
                                                  +static num2str(num)[source]

                                                  Convert number to a list of letter(s). First letter must be f.

                                                  Parameters:
                                                  @@ -9841,7 +9833,7 @@

                                                  Submodules
                                                  -transform_entries(entries, terminal_compositions)[source]
                                                  +transform_entries(entries, terminal_compositions)[source]

                                                  Method to transform all entries to the composition coordinate in the terminal compositions. If the entry does not fall within the space defined by the terminal compositions, they are excluded. For example, @@ -9864,7 +9856,7 @@

                                                  Submodules
                                                  -class GrandPotPDEntry(entry, chempots, name=None)[source]
                                                  +class GrandPotPDEntry(entry, chempots, name=None)[source]

                                                  Bases: PDEntry

                                                  A grand potential pd entry object encompassing all relevant data for phase diagrams. Chemical potentials are given as a element-chemical potential @@ -9881,13 +9873,13 @@

                                                  Submodules
                                                  -as_dict()[source]
                                                  +as_dict()[source]

                                                  Get MSONable dict representation of GrandPotPDEntry.

                                                  -property chemical_energy[source]
                                                  +property chemical_energy[source]

                                                  The chemical energy term mu*N in the grand potential.

                                                  Returns:
                                                  @@ -9898,7 +9890,7 @@

                                                  Submodules
                                                  -property composition: Composition[source]
                                                  +property composition: Composition[source]

                                                  The composition after removing free species.

                                                  Returns:
                                                  @@ -9909,13 +9901,13 @@

                                                  Submodules
                                                  -property energy: float[source]
                                                  +property energy: float[source]

                                                  Grand potential energy.

                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                  Parameters:

                                                  dct (dict) – dictionary representation of GrandPotPDEntry.

                                                  @@ -9930,7 +9922,7 @@

                                                  Submodules
                                                  -class GrandPotentialPhaseDiagram(entries, chempots, elements=None, *, computed_data=None)[source]
                                                  +class GrandPotentialPhaseDiagram(entries, chempots, elements=None, *, computed_data=None)[source]

                                                  Bases: PhaseDiagram

                                                  A class representing a Grand potential phase diagram. Grand potential phase diagrams are essentially phase diagrams that are open to one or more @@ -9969,13 +9961,13 @@

                                                  Submodules
                                                  -as_dict()[source]
                                                  +as_dict()[source]

                                                  Get MSONable dict representation of GrandPotentialPhaseDiagram.

                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                  Parameters:

                                                  dct (dict) – dictionary representation of GrandPotentialPhaseDiagram.

                                                  @@ -9990,12 +9982,12 @@

                                                  Submodules
                                                  -class PDEntry(composition: Composition, energy: float, name: str | None = None, attribute: object = None)[source]
                                                  +class PDEntry(composition: Composition, energy: float, name: str | None = None, attribute: object = None)[source]

                                                  Bases: Entry

                                                  An object encompassing all relevant data for phase diagrams.

                                                  -composition[source]
                                                  +composition[source]

                                                  The composition associated with the PDEntry.

                                                  Type:
                                                  @@ -10006,7 +9998,7 @@

                                                  Submodules
                                                  -energy[source]
                                                  +energy[source]

                                                  The energy associated with the entry.

                                                  Type:
                                                  @@ -10017,7 +10009,7 @@

                                                  Submodules
                                                  -name[source]
                                                  +name[source]

                                                  A name for the entry. This is the string shown in the phase diagrams. By default, this is the reduced formula for the composition, but can be set to some other string for display purposes.

                                                  @@ -10030,7 +10022,7 @@

                                                  Submodules
                                                  -attribute[source]
                                                  +attribute[source]

                                                  A arbitrary attribute. Can be used to specify that the entry is a newly found compound, or to specify a particular label for the entry, etc. An attribute can be anything but must be MSONable.

                                                  @@ -10054,19 +10046,19 @@

                                                  Submodules
                                                  -as_dict()[source]
                                                  +as_dict()[source]

                                                  Get MSONable dict representation of PDEntry.

                                                  -property energy: float[source]
                                                  +property energy: float[source]

                                                  The entry’s energy.

                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                  Parameters:

                                                  dct (dict) – dictionary representation of PDEntry.

                                                  @@ -10081,7 +10073,7 @@

                                                  Submodules
                                                  -class PDPlotter(phasediagram: PhaseDiagram, show_unstable: float = 0.2, backend: Literal['plotly', 'matplotlib'] = 'plotly', ternary_style: Literal['2d', '3d'] = '2d', **plotkwargs)[source]
                                                  +class PDPlotter(phasediagram: PhaseDiagram, show_unstable: float = 0.2, backend: Literal['plotly', 'matplotlib'] = 'plotly', ternary_style: Literal['2d', '3d'] = '2d', **plotkwargs)[source]

                                                  Bases: object

                                                  A plotting class for compositional phase diagrams.

                                                  To use, initialize this class with a PhaseDiagram object containing 1-4 components @@ -10117,7 +10109,7 @@

                                                  Submodules
                                                  -get_chempot_range_map_plot(elements, referenced=True)[source]
                                                  +get_chempot_range_map_plot(elements, referenced=True)[source]

                                                  Get a plot of the chemical potential range _map. Currently works only for 3-component PDs.

                                                  Note: this functionality is now included in the ChemicalPotentialDiagram @@ -10144,7 +10136,7 @@

                                                  Submodules
                                                  -get_contour_pd_plot()[source]
                                                  +get_contour_pd_plot()[source]

                                                  Plot a contour phase diagram plot, where phase triangles are colored according to degree of instability by interpolation. Currently only works for 3-component phase diagrams.

                                                  @@ -10157,7 +10149,7 @@

                                                  Submodules
                                                  -get_plot(label_stable: bool = True, label_unstable: bool = True, ordering: Sequence[str] | None = None, energy_colormap=None, process_attributes: bool = False, ax: plt.Axes = None, label_uncertainties: bool = False, fill: bool = True, highlight_entries: Collection[PDEntry] | None = None) → go.Figure | plt.Axes[source]
                                                  +get_plot(label_stable: bool = True, label_unstable: bool = True, ordering: Sequence[str] | None = None, energy_colormap=None, process_attributes: bool = False, ax: plt.Axes = None, label_uncertainties: bool = False, fill: bool = True, highlight_entries: Collection[PDEntry] | None = None) → go.Figure | plt.Axes[source]
                                                  Parameters:
                                                    @@ -10190,7 +10182,7 @@

                                                    Submodules
                                                    -property pd_plot_data[source]
                                                    +property pd_plot_data[source]

                                                    Plotting data for phase diagram. Cached for repetitive calls.

                                                    2-comp - Full hull with energies 3/4-comp - Projection into 2D or 3D Gibbs triangles

                                                    @@ -10220,7 +10212,7 @@

                                                    Submodules
                                                    -plot_chempot_range_map(elements, referenced=True) → None[source]
                                                    +plot_chempot_range_map(elements, referenced=True) → None[source]

                                                    Plot the chemical potential range _map using matplotlib. Currently works only for 3-component PDs. This shows the plot but does not return it.

                                                    Note: this functionality is now included in the ChemicalPotentialDiagram @@ -10241,7 +10233,7 @@

                                                    Submodules
                                                    -plot_element_profile(element, comp, show_label_index=None, xlim=5)[source]
                                                    +plot_element_profile(element, comp, show_label_index=None, xlim=5)[source]

                                                    Draw the element profile plot for a composition varying different chemical potential of an element.

                                                    X value is the negative value of the chemical potential reference to @@ -10275,7 +10267,7 @@

                                                    Submodules
                                                    -show(*args, **kwargs) → None[source]
                                                    +show(*args, **kwargs) → None[source]

                                                    Draw the phase diagram with the provided arguments and display it. This shows the figure but does not return it.

                                                    @@ -10290,7 +10282,7 @@

                                                    Submodules
                                                    -write_image(stream: str | StringIO, image_format: str = 'svg', **kwargs) → None[source]
                                                    +write_image(stream: str | StringIO, image_format: str = 'svg', **kwargs) → None[source]

                                                    Directly save the plot to a file. This is a wrapper for calling plt.savefig() or fig.write_image(), depending on the backend. For more customization, it is recommended to call those methods directly.

                                                    @@ -10310,7 +10302,7 @@

                                                    Submodules
                                                    -class PatchedPhaseDiagram(entries: Sequence[PDEntry] | set[PDEntry], elements: Sequence[Element] | None = None, keep_all_spaces: bool = False, verbose: bool = False)[source]
                                                    +class PatchedPhaseDiagram(entries: Sequence[PDEntry] | set[PDEntry], elements: Sequence[Element] | None = None, keep_all_spaces: bool = False, verbose: bool = False)[source]

                                                    Bases: PhaseDiagram

                                                    Computing the Convex Hull of a large set of data in multiple dimensions is highly expensive. This class acts to breakdown large chemical spaces into @@ -10332,7 +10324,7 @@

                                                    Submodules
                                                    -all_entries[source]
                                                    +all_entries[source]

                                                    All entries provided for Phase Diagram construction. Note that this does not mean that all these entries are actually used in the phase diagram. For example, this includes the positive formation energy @@ -10346,7 +10338,7 @@

                                                    Submodules
                                                    -min_entries[source]
                                                    +min_entries[source]

                                                    List of the lowest energy entries for each composition in the data provided for Phase Diagram construction.

                                                    @@ -10358,7 +10350,7 @@

                                                    Submodules
                                                    -el_refs[source]
                                                    +el_refs[source]

                                                    List of elemental references for the phase diagrams. These are entries corresponding to the lowest energy element entries for simple compositional phase diagrams.

                                                    @@ -10371,7 +10363,7 @@

                                                    Submodules
                                                    -elements[source]
                                                    +elements[source]

                                                    List of elements in the phase diagram.

                                                    Type:
                                                    @@ -10398,7 +10390,7 @@

                                                    Submodules
                                                    -as_dict() → dict[str, Any][source]
                                                    +as_dict() → dict[str, Any][source]

                                                    Write the entries and elements used to construct the PatchedPhaseDiagram to a dictionary.

                                                    NOTE unlike PhaseDiagram the computation involved in constructing the @@ -10421,7 +10413,7 @@

                                                    Submodules
                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                    +classmethod from_dict(dct: dict) → Self[source]

                                                    Reconstruct PatchedPhaseDiagram from dictionary serialization.

                                                    NOTE unlike PhaseDiagram the computation involved in constructing the PatchedPhaseDiagram is not saved on serialization. This is done because @@ -10443,44 +10435,44 @@

                                                    Submodules
                                                    -get_all_chempots()[source]
                                                    +get_all_chempots()[source]

                                                    Not Implemented - See PhaseDiagram.

                                                    -get_chempot_range_map()[source]
                                                    +get_chempot_range_map()[source]

                                                    Not Implemented - See PhaseDiagram.

                                                    -get_chempot_range_stability_phase()[source]
                                                    +get_chempot_range_stability_phase()[source]

                                                    Not Implemented - See PhaseDiagram.

                                                    -get_composition_chempots()[source]
                                                    +get_composition_chempots()[source]

                                                    Not Implemented - See PhaseDiagram.

                                                    -get_critical_compositions()[source]
                                                    +get_critical_compositions()[source]

                                                    Not Implemented - See PhaseDiagram.

                                                    -get_decomp_and_e_above_hull(entry: PDEntry, allow_negative: bool = False, check_stable: bool = False, on_error: Literal['raise', 'warn', 'ignore'] = 'raise') → tuple[dict[PDEntry, float], float] | tuple[None, None][source]
                                                    +get_decomp_and_e_above_hull(entry: PDEntry, allow_negative: bool = False, check_stable: bool = False, on_error: Literal['raise', 'warn', 'ignore'] = 'raise') → tuple[dict[PDEntry, float], float] | tuple[None, None][source]

                                                    Same as method on parent class PhaseDiagram except check_stable defaults to False for speed. See https://github.com/materialsproject/pymatgen/issues/2840 for details.

                                                    -get_decomposition(comp: Composition) → dict[PDEntry, float][source]
                                                    +get_decomposition(comp: Composition) → dict[PDEntry, float][source]

                                                    See PhaseDiagram.

                                                    Parameters:
                                                    @@ -10498,13 +10490,13 @@

                                                    Submodules
                                                    -get_element_profile()[source]
                                                    +get_element_profile()[source]

                                                    Not Implemented - See PhaseDiagram.

                                                    -get_equilibrium_reaction_energy(entry: Entry) → float[source]
                                                    +get_equilibrium_reaction_energy(entry: Entry) → float[source]

                                                    See PhaseDiagram.

                                                    NOTE this is only approximately the same as the what we would get from PhaseDiagram as we make use of the slsqp approach inside @@ -10522,7 +10514,7 @@

                                                    Submodules
                                                    -get_pd_for_entry(entry: Entry | Composition) → PhaseDiagram[source]
                                                    +get_pd_for_entry(entry: Entry | Composition) → PhaseDiagram[source]

                                                    Get the possible phase diagrams for an entry.

                                                    Parameters:
                                                    @@ -10542,26 +10534,26 @@

                                                    Submodules
                                                    -get_transition_chempots()[source]
                                                    +get_transition_chempots()[source]

                                                    Not Implemented - See PhaseDiagram.

                                                    -getmu_vertices_stability_phase()[source]
                                                    +getmu_vertices_stability_phase()[source]

                                                    Not Implemented - See PhaseDiagram.

                                                    -static remove_redundant_spaces(spaces, keep_all_spaces=False)[source]
                                                    +static remove_redundant_spaces(spaces, keep_all_spaces=False)[source]

                                                    -class PhaseDiagram(entries: Sequence[PDEntry] | set[PDEntry], elements: Sequence[Element] = (), *, computed_data: dict[str, Any] | None = None)[source]
                                                    +class PhaseDiagram(entries: Sequence[PDEntry] | set[PDEntry], elements: Sequence[Element] = (), *, computed_data: dict[str, Any] | None = None)[source]

                                                    Bases: MSONable

                                                    Simple phase diagram class taking in elements and entries as inputs. The algorithm is based on the work in the following papers:

                                                    @@ -10592,7 +10584,7 @@

                                                    Submodules
                                                    -dim[source]
                                                    +dim[source]

                                                    The dimensionality of the phase diagram.

                                                    Type:
                                                    @@ -10603,13 +10595,13 @@

                                                    Submodules
                                                    -elements[source]
                                                    +elements[source]

                                                    Elements in the phase diagram.

                                                    -el_refs[source]
                                                    +el_refs[source]

                                                    List of elemental references for the phase diagrams. These are entries corresponding to the lowest energy element entries for simple compositional phase diagrams.

                                                    @@ -10617,7 +10609,7 @@

                                                    Submodules
                                                    -all_entries[source]
                                                    +all_entries[source]

                                                    All entries provided for Phase Diagram construction. Note that this does not mean that all these entries are actually used in the phase diagram. For example, this includes the positive formation energy @@ -10626,21 +10618,21 @@

                                                    Submodules
                                                    -qhull_entries[source]
                                                    +qhull_entries[source]

                                                    Actual entries used in convex hull. Excludes all positive formation energy entries.

                                                    -qhull_data[source]
                                                    +qhull_data[source]

                                                    Data used in the convex hull operation. This is essentially a matrix of composition data and energy per atom values created from qhull_entries.

                                                    -facets[source]
                                                    +facets[source]

                                                    Facets of the phase diagram in the form of [[1,2,3],[4,5,6]…]. For a ternary, it is the indices (references to qhull_entries and qhull_data) for the vertices of the phase triangles. Similarly @@ -10649,7 +10641,7 @@

                                                    Submodules
                                                    -simplices[source]
                                                    +simplices[source]

                                                    The simplices of the phase diagram as a list of np.ndarray, i.e., the list of stable compositional coordinates in the phase diagram.

                                                    @@ -10674,24 +10666,24 @@

                                                    Submodules
                                                    -property all_entries_hulldata[source]
                                                    +property all_entries_hulldata[source]

                                                    The ndarray used to construct the convex hull.

                                                    -as_dict()[source]
                                                    +as_dict()[source]

                                                    Get MSONable dict representation of PhaseDiagram.

                                                    -formation_energy_tol = 1e-11[source]
                                                    +formation_energy_tol = 1e-11[source]
                                                    -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                    +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                    Parameters:

                                                    dct (dict) – dictionary representation of PhaseDiagram.

                                                    @@ -10704,7 +10696,7 @@

                                                    Submodules
                                                    -get_all_chempots(comp)[source]
                                                    +get_all_chempots(comp)[source]

                                                    Get chemical potentials at a given composition.

                                                    Parameters:
                                                    @@ -10718,7 +10710,7 @@

                                                    Submodules
                                                    -get_chempot_range_map(elements: Sequence[Element], referenced: bool = True, joggle: bool = True) → dict[Element, list[Simplex]][source]
                                                    +get_chempot_range_map(elements: Sequence[Element], referenced: bool = True, joggle: bool = True) → dict[Element, list[Simplex]][source]

                                                    Get a chemical potential range map for each stable entry.

                                                    Parameters:
                                                    @@ -10746,7 +10738,7 @@

                                                    Submodules
                                                    -get_chempot_range_stability_phase(target_comp, open_elt)[source]
                                                    +get_chempot_range_stability_phase(target_comp, open_elt)[source]

                                                    Get a set of chemical potentials corresponding to the max and min chemical potential of the open element for a given composition. It is quite common to have for instance a ternary oxide (e.g., ABO3) for @@ -10773,7 +10765,7 @@

                                                    Submodules
                                                    -get_composition_chempots(comp)[source]
                                                    +get_composition_chempots(comp)[source]

                                                    Get the chemical potentials for all elements at a given composition.

                                                    Parameters:
                                                    @@ -10787,7 +10779,7 @@

                                                    Submodules
                                                    -get_critical_compositions(comp1, comp2)[source]
                                                    +get_critical_compositions(comp1, comp2)[source]

                                                    Get the critical compositions along the tieline between two compositions. I.e. where the decomposition products change. The endpoints are also returned.

                                                    @@ -10813,7 +10805,7 @@

                                                    Submodules
                                                    -get_decomp_and_e_above_hull(entry: PDEntry, allow_negative: bool = False, check_stable: bool = True, on_error: Literal['raise', 'warn', 'ignore'] = 'raise') → tuple[dict[PDEntry, float], float] | tuple[None, None][source]
                                                    +get_decomp_and_e_above_hull(entry: PDEntry, allow_negative: bool = False, check_stable: bool = True, on_error: Literal['raise', 'warn', 'ignore'] = 'raise') → tuple[dict[PDEntry, float], float] | tuple[None, None][source]

                                                    Provides the decomposition and energy above convex hull for an entry. Due to caching, can be much faster if entries with the same composition are processed together.

                                                    @@ -10854,7 +10846,7 @@

                                                    Submodules
                                                    -get_decomp_and_hull_energy_per_atom(comp: Composition) → tuple[dict[PDEntry, float], float][source]
                                                    +get_decomp_and_hull_energy_per_atom(comp: Composition) → tuple[dict[PDEntry, float], float][source]
                                                    Parameters:

                                                    comp (Composition) – Input composition.

                                                    @@ -10867,7 +10859,7 @@

                                                    Submodules
                                                    -get_decomp_and_phase_separation_energy(entry: PDEntry, space_limit: int = 200, stable_only: bool = False, tols: Sequence[float] = (1e-08,), maxiter: int = 1000, **kwargs: Any) → tuple[dict[PDEntry, float], float] | tuple[None, None][source]
                                                    +get_decomp_and_phase_separation_energy(entry: PDEntry, space_limit: int = 200, stable_only: bool = False, tols: Sequence[float] = (1e-08,), maxiter: int = 1000, **kwargs: Any) → tuple[dict[PDEntry, float], float] | tuple[None, None][source]

                                                    Provides the combination of entries in the PhaseDiagram that gives the lowest formation enthalpy with the same composition as the given entry excluding entries with the same composition and the energy difference @@ -10923,7 +10915,7 @@

                                                    Submodules
                                                    -get_decomposition(comp: Composition) → dict[PDEntry, float][source]
                                                    +get_decomposition(comp: Composition) → dict[PDEntry, float][source]

                                                    Provides the decomposition at a particular composition.

                                                    Parameters:
                                                    @@ -10941,7 +10933,7 @@

                                                    Submodules
                                                    -get_e_above_hull(entry: PDEntry, **kwargs: Any) → float | None[source]
                                                    +get_e_above_hull(entry: PDEntry, **kwargs: Any) → float | None[source]

                                                    Provides the energy above convex hull for an entry.

                                                    Parameters:
                                                    @@ -10965,7 +10957,7 @@

                                                    Submodules
                                                    -get_element_profile(element, comp, comp_tol=1e-05)[source]
                                                    +get_element_profile(element, comp, comp_tol=1e-05)[source]

                                                    Provides the element evolution data for a composition. For example, can be used to analyze Li conversion voltages by varying mu_Li and looking at the phases formed. Also can be used to analyze O2 evolution by varying mu_O2.

                                                    @@ -10991,7 +10983,7 @@

                                                    Submodules
                                                    -get_equilibrium_reaction_energy(entry: PDEntry) → float | None[source]
                                                    +get_equilibrium_reaction_energy(entry: PDEntry) → float | None[source]

                                                    Provides the reaction energy of a stable entry from the neighboring equilibrium stable entries (also known as the inverse distance to hull).

                                                    @@ -11014,7 +11006,7 @@

                                                    Submodules
                                                    -get_form_energy(entry: PDEntry) → float[source]
                                                    +get_form_energy(entry: PDEntry) → float[source]

                                                    Get the formation energy for an entry (NOT normalized) from the elemental references.

                                                    @@ -11032,7 +11024,7 @@

                                                    Submodules
                                                    -get_form_energy_per_atom(entry: PDEntry) → float[source]
                                                    +get_form_energy_per_atom(entry: PDEntry) → float[source]

                                                    Get the formation energy per atom for an entry from the elemental references.

                                                    @@ -11047,7 +11039,7 @@

                                                    Submodules
                                                    -get_hull_energy(comp: Composition) → float[source]
                                                    +get_hull_energy(comp: Composition) → float[source]
                                                    Parameters:

                                                    comp (Composition) – Input composition.

                                                    @@ -11064,7 +11056,7 @@

                                                    Submodules
                                                    -get_hull_energy_per_atom(comp: Composition, **kwargs) → float[source]
                                                    +get_hull_energy_per_atom(comp: Composition, **kwargs) → float[source]
                                                    Parameters:

                                                    comp (Composition) – Input composition.

                                                    @@ -11077,7 +11069,7 @@

                                                    Submodules
                                                    -get_phase_separation_energy(entry, **kwargs)[source]
                                                    +get_phase_separation_energy(entry, **kwargs)[source]

                                                    Provides the energy to the convex hull for the given entry. For stable entries already in the phase diagram the algorithm provides the phase separation energy which is referred to as the decomposition enthalpy in:

                                                    @@ -11119,7 +11111,7 @@

                                                    Submodules
                                                    -get_plot(show_unstable: float = 0.2, backend: Literal['plotly', 'matplotlib'] = 'plotly', ternary_style: Literal['2d', '3d'] = '2d', label_stable: bool = True, label_unstable: bool = True, ordering: Sequence[str] | None = None, energy_colormap=None, process_attributes: bool = False, ax: plt.Axes = None, label_uncertainties: bool = False, fill: bool = True, **kwargs)[source]
                                                    +get_plot(show_unstable: float = 0.2, backend: Literal['plotly', 'matplotlib'] = 'plotly', ternary_style: Literal['2d', '3d'] = '2d', label_stable: bool = True, label_unstable: bool = True, ordering: Sequence[str] | None = None, energy_colormap=None, process_attributes: bool = False, ax: plt.Axes = None, label_uncertainties: bool = False, fill: bool = True, **kwargs)[source]

                                                    Convenient wrapper for PDPlotter. Initializes a PDPlotter object and calls get_plot() with provided combined arguments.

                                                    Plotting is only supported for phase diagrams with <=4 elements (unary, @@ -11158,7 +11150,7 @@

                                                    Submodules
                                                    -get_reference_energy(comp: Composition) → float[source]
                                                    +get_reference_energy(comp: Composition) → float[source]

                                                    Sum of elemental reference energies over all elements in a composition.

                                                    Parameters:
                                                    @@ -11175,7 +11167,7 @@

                                                    Submodules
                                                    -get_reference_energy_per_atom(comp: Composition) → float[source]
                                                    +get_reference_energy_per_atom(comp: Composition) → float[source]

                                                    Sum of elemental reference energies over all elements in a composition.

                                                    Parameters:
                                                    @@ -11192,7 +11184,7 @@

                                                    Submodules
                                                    -get_transition_chempots(element)[source]
                                                    +get_transition_chempots(element)[source]

                                                    Get the critical chemical potentials for an element in the Phase Diagram.

                                                    @@ -11208,7 +11200,7 @@

                                                    Submodules
                                                    -getmu_vertices_stability_phase(target_comp, dep_elt, tol_en=0.01)[source]
                                                    +getmu_vertices_stability_phase(target_comp, dep_elt, tol_en=0.01)[source]

                                                    Get a set of chemical potentials corresponding to the vertices of the simplex in the chemical potential phase diagram. The simplex is built using all elements in the target_composition @@ -11239,12 +11231,12 @@

                                                    Submodules
                                                    -numerical_tol = 1e-08[source]
                                                    +numerical_tol = 1e-08[source]

                                                    -pd_coords(comp: Composition) → ndarray[source]
                                                    +pd_coords(comp: Composition) → ndarray[source]

                                                    The phase diagram is generated in a reduced dimensional space (n_elements - 1). This function returns the coordinates in that space. These coordinates are compatible with the stored simplex objects.

                                                    @@ -11260,14 +11252,14 @@

                                                    Submodules
                                                    -property stable_entries: set[Entry][source]
                                                    +property stable_entries: set[Entry][source]

                                                    Returns: set[Entry]: of stable entries in the phase diagram.

                                                    -property unstable_entries: set[Entry][source]
                                                    +property unstable_entries: set[Entry][source]

                                                    Returns: set[Entry]: unstable entries in the phase diagram. Includes positive formation energy entries.

                                                    @@ -11276,14 +11268,14 @@

                                                    Submodules
                                                    -exception PhaseDiagramError[source]
                                                    +exception PhaseDiagramError[source]

                                                    Bases: Exception

                                                    An exception class for Phase Diagram generation.

                                                    -class ReactionDiagram(entry1, entry2, all_entries, tol: float = 0.0001, float_fmt='%.4f')[source]
                                                    +class ReactionDiagram(entry1, entry2, all_entries, tol: float = 0.0001, float_fmt='%.4f')[source]

                                                    Bases: object

                                                    Analyzes the possible reactions between a pair of compounds, e.g. an electrolyte and an electrode.

                                                    @@ -11311,7 +11303,7 @@

                                                    Submodules
                                                    -get_compound_pd()[source]
                                                    +get_compound_pd()[source]

                                                    Get the CompoundPhaseDiagram object, which can then be used for plotting.

                                                    @@ -11325,7 +11317,7 @@

                                                    Submodules
                                                    -class TransformedPDEntry(entry, sp_mapping, name=None)[source]
                                                    +class TransformedPDEntry(entry, sp_mapping, name=None)[source]

                                                    Bases: PDEntry

                                                    This class represents a TransformedPDEntry, which allows for a PDEntry to be transformed to a different composition coordinate space. It is used in the @@ -11341,18 +11333,18 @@

                                                    Submodules
                                                    -amount_tol = 1e-05[source]
                                                    +amount_tol = 1e-05[source]

                                                    -as_dict()[source]
                                                    +as_dict()[source]

                                                    Get MSONable dict representation of TransformedPDEntry.

                                                    -property composition: Composition[source]
                                                    +property composition: Composition[source]

                                                    The composition in the dummy species space.

                                                    Returns:
                                                    @@ -11363,7 +11355,7 @@

                                                    Submodules
                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                    +classmethod from_dict(dct: dict) → Self[source]
                                                    Parameters:

                                                    dct (dict) – dictionary representation of TransformedPDEntry.

                                                    @@ -11378,14 +11370,14 @@

                                                    Submodules
                                                    -exception TransformedPDEntryError[source]
                                                    +exception TransformedPDEntryError[source]

                                                    Bases: Exception

                                                    An exception class for TransformedPDEntry.

                                                    -get_facets(qhull_data: ArrayLike, joggle: bool = False) → ConvexHull[source]
                                                    +get_facets(qhull_data: ArrayLike, joggle: bool = False) → ConvexHull[source]

                                                    Get the simplex facets for the Convex hull.

                                                    Parameters:
                                                    @@ -11408,7 +11400,7 @@

                                                    Submodules
                                                    -order_phase_diagram(lines, stable_entries, unstable_entries, ordering)[source]
                                                    +order_phase_diagram(lines, stable_entries, unstable_entries, ordering)[source]

                                                    Orders the entries (their coordinates) in a phase diagram plot according to the user specified ordering. Ordering should be given as [‘Up’, ‘Left’, ‘Right’], where Up, @@ -11445,7 +11437,7 @@

                                                    Submodules
                                                    -tet_coord(coord)[source]
                                                    +tet_coord(coord)[source]

                                                    Convert a 3D coordinate into a tetrahedron based coordinate system for a prettier phase diagram.

                                                    @@ -11460,7 +11452,7 @@

                                                    Submodules
                                                    -triangular_coord(coord)[source]
                                                    +triangular_coord(coord)[source]

                                                    Convert a 2D coordinate into a triangle-based coordinate system for a prettier phase diagram.

                                                    @@ -11475,7 +11467,7 @@

                                                    Submodules
                                                    -uniquelines(q)[source]
                                                    +uniquelines(q)[source]

                                                    Given all the facets, convert it into a set of unique lines. Specifically used for converting convex hull facets into line pairs of coordinates.

                                                    @@ -11498,7 +11490,7 @@

                                                    Submodules
                                                    -class PiezoTensor(input_array: ArrayLike, tol: float = 0.001)[source]
                                                    +class PiezoTensor(input_array: ArrayLike, tol: float = 0.001)[source]

                                                    Bases: Tensor

                                                    This class describes the 3x6 piezo tensor in Voigt notation.

                                                    Create an PiezoTensor object. The constructor throws an error if @@ -11514,7 +11506,7 @@

                                                    Submodules
                                                    -classmethod from_vasp_voigt(input_vasp_array: ArrayLike) → Self[source]
                                                    +classmethod from_vasp_voigt(input_vasp_array: ArrayLike) → Self[source]
                                                    Parameters:

                                                    input_vasp_array (ArrayLike) – Voigt form of tensor.

                                                    @@ -11533,7 +11525,7 @@

                                                    Submodules
                                                    -class BornEffectiveCharge(structure: Structure, bec, pointops, tol: float = 0.001)[source]
                                                    +class BornEffectiveCharge(structure: Structure, bec, pointops, tol: float = 0.001)[source]

                                                    Bases: object

                                                    This class describes the Nx3x3 born effective charge tensor.

                                                    Create an BornEffectiveChargeTensor object defined by a @@ -11548,7 +11540,7 @@

                                                    Submodules
                                                    -get_BEC_operations(eigtol=1e-05, opstol=0.001)[source]
                                                    +get_BEC_operations(eigtol=1e-05, opstol=0.001)[source]

                                                    Get the symmetry operations which maps the tensors belonging to equivalent sites onto each other in the form [site index 1, site index 2, [Symmops mapping from site @@ -11571,7 +11563,7 @@

                                                    Submodules
                                                    -get_rand_BEC(max_charge=1)[source]
                                                    +get_rand_BEC(max_charge=1)[source]

                                                    Generate a random born effective charge tensor which obeys a structure’s symmetry and the acoustic sum rule.

                                                    @@ -11588,7 +11580,7 @@

                                                    Submodules
                                                    -class ForceConstantMatrix(structure: Structure, fcm, pointops, sharedops, tol: float = 0.001)[source]
                                                    +class ForceConstantMatrix(structure: Structure, fcm, pointops, sharedops, tol: float = 0.001)[source]

                                                    Bases: object

                                                    This class describes the NxNx3x3 force constant matrix defined by a structure, point operations of the structure’s atomic sites, and the @@ -11602,7 +11594,7 @@

                                                    Submodules
                                                    -get_FCM_operations(eigtol=1e-05, opstol=1e-05)[source]
                                                    +get_FCM_operations(eigtol=1e-05, opstol=1e-05)[source]

                                                    Get the symmetry operations which maps the tensors belonging to equivalent sites onto each other in the form [site index 1a, site index 1b, site index 2a, site index 2b, @@ -11625,7 +11617,7 @@

                                                    Submodules
                                                    -get_asum_FCM(fcm: ndarray, numiter: int = 15)[source]
                                                    +get_asum_FCM(fcm: ndarray, numiter: int = 15)[source]

                                                    Generate a symmetrized force constant matrix that obeys the objects symmetry constraints and obeys the acoustic sum rule through an iterative procedure.

                                                    @@ -11644,7 +11636,7 @@

                                                    Submodules
                                                    -get_rand_FCM(asum=15, force=10)[source]
                                                    +get_rand_FCM(asum=15, force=10)[source]

                                                    Generate a symmetrized force constant matrix from an unsymmetrized matrix that has no unstable modes and also obeys the acoustic sum rule through an iterative procedure.

                                                    @@ -11664,7 +11656,7 @@

                                                    Submodules
                                                    -get_stable_FCM(fcm, fcmasum=10)[source]
                                                    +get_stable_FCM(fcm, fcmasum=10)[source]

                                                    Generate a symmetrized force constant matrix that obeys the objects symmetry constraints, has no unstable modes and also obeys the acoustic sum rule through an iterative procedure.

                                                    @@ -11684,7 +11676,7 @@

                                                    Submodules
                                                    -get_symmetrized_FCM(unsymmetrized_fcm, max_force=1)[source]
                                                    +get_symmetrized_FCM(unsymmetrized_fcm, max_force=1)[source]

                                                    Generate a symmetrized force constant matrix from an unsymmetrized matrix.

                                                    Parameters:
                                                    @@ -11701,7 +11693,7 @@

                                                    Submodules
                                                    -get_unstable_FCM(max_force=1)[source]
                                                    +get_unstable_FCM(max_force=1)[source]

                                                    Generate an unsymmetrized force constant matrix.

                                                    Parameters:
                                                    @@ -11717,7 +11709,7 @@

                                                    Submodules
                                                    -class InternalStrainTensor(structure: Structure, ist, pointops, tol: float = 0.001)[source]
                                                    +class InternalStrainTensor(structure: Structure, ist, pointops, tol: float = 0.001)[source]

                                                    Bases: object

                                                    This class describes the Nx3x3x3 internal tensor defined by a structure, point operations of the structure’s atomic sites.

                                                    @@ -11730,7 +11722,7 @@

                                                    Submodules
                                                    -get_IST_operations(opstol=0.001) → list[list[list]][source]
                                                    +get_IST_operations(opstol=0.001) → list[list[list]][source]

                                                    Get the symmetry operations which maps the tensors belonging to equivalent sites onto each other in the form [site index 1, site index 2, [SymmOps mapping from site @@ -11753,7 +11745,7 @@

                                                    Submodules
                                                    -get_rand_IST(max_force=1)[source]
                                                    +get_rand_IST(max_force=1)[source]

                                                    Generate a random internal strain tensor which obeys a structure’s symmetry and the acoustic sum rule.

                                                    @@ -11770,7 +11762,7 @@

                                                    Submodules
                                                    -get_piezo(BEC, IST, FCM, rcond=0.0001)[source]
                                                    +get_piezo(BEC, IST, FCM, rcond=0.0001)[source]

                                                    Generate a random piezoelectric tensor based on a structure and corresponding symmetry.

                                                    @@ -11790,7 +11782,7 @@

                                                    Submodules
                                                    -rand_piezo(struct, pointops, sharedops, BEC, IST, FCM, anumiter=10)[source]
                                                    +rand_piezo(struct, pointops, sharedops, BEC, IST, FCM, anumiter=10)[source]

                                                    Generate a random piezoelectric tensor based on a structure and corresponding symmetry.

                                                    @@ -11819,13 +11811,13 @@

                                                    Submodules
                                                    -class IonEntry(ion: Ion, energy: float, name: str | None = None, attribute=None)[source]
                                                    +class IonEntry(ion: Ion, energy: float, name: str | None = None, attribute=None)[source]

                                                    Bases: PDEntry

                                                    Object similar to PDEntry, but contains an Ion object instead of a Composition object.

                                                    -name[source]
                                                    +name[source]

                                                    A name for the entry. This is the string shown in the phase diagrams. By default, this is the reduced formula for the composition, but can be set to some other string for display purposes.

                                                    @@ -11849,13 +11841,13 @@

                                                    Submodules
                                                    -as_dict() → dict[Literal['ion', 'energy', 'name'], Any][source]
                                                    +as_dict() → dict[Literal['ion', 'energy', 'name'], Any][source]

                                                    Create a dict of composition, energy, and ion name.

                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                    +classmethod from_dict(dct: dict) → Self[source]

                                                    Get an IonEntry object from a dict.

                                                    @@ -11863,7 +11855,7 @@

                                                    Submodules
                                                    -class MultiEntry(entry_list: Sequence[PourbaixEntry], weights: list[float] | None = None)[source]
                                                    +class MultiEntry(entry_list: Sequence[PourbaixEntry], weights: list[float] | None = None)[source]

                                                    Bases: PourbaixEntry

                                                    PourbaixEntry-like object for constructing multi-elemental Pourbaix diagrams.

                                                    Initialize a MultiEntry.

                                                    @@ -11877,13 +11869,13 @@

                                                    Submodules
                                                    -as_dict() → dict[str, Any][source]
                                                    +as_dict() → dict[str, Any][source]

                                                    Get MSONable dict.

                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                    +classmethod from_dict(dct: dict) → Self[source]
                                                    Parameters:

                                                    dct (dict) – Dict representation.

                                                    @@ -11896,7 +11888,7 @@

                                                    Submodules
                                                    -property name: str[source]
                                                    +property name: str[source]

                                                    MultiEntry name, i.e. the name of each entry joined by ‘ + ‘.

                                                    @@ -11904,7 +11896,7 @@

                                                    Submodules
                                                    -class PourbaixDiagram(entries: list[PourbaixEntry] | list[MultiEntry], comp_dict: dict[str, float] | None = None, conc_dict: dict[str, float] | None = None, filter_solids: bool = True, nproc: int | None = None)[source]
                                                    +class PourbaixDiagram(entries: list[PourbaixEntry] | list[MultiEntry], comp_dict: dict[str, float] | None = None, conc_dict: dict[str, float] | None = None, filter_solids: bool = True, nproc: int | None = None)[source]

                                                    Bases: MSONable

                                                    Create a Pourbaix diagram from entries.

                                                    @@ -11932,24 +11924,24 @@

                                                    Submodules
                                                    -property all_entries: list[source]
                                                    +property all_entries: list[source]

                                                    All entries used to generate the Pourbaix diagram.

                                                    -as_dict() → dict[str, Any][source]
                                                    +as_dict() → dict[str, Any][source]

                                                    Get MSONable dict.

                                                    -elements_ho: ClassVar[set[Element]] = {Element H, Element O}[source]
                                                    +elements_ho: ClassVar[set[Element]] = {Element H, Element O}[source]
                                                    -find_stable_entry(pH: float, V: float) → PourbaixEntry[source]
                                                    +find_stable_entry(pH: float, V: float) → PourbaixEntry[source]

                                                    Find stable entry at a pH,V condition.

                                                    Parameters:
                                                    @@ -11969,7 +11961,7 @@

                                                    Submodules
                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                    +classmethod from_dict(dct: dict) → Self[source]
                                                    Parameters:

                                                    dct (dict) – Dict representation.

                                                    @@ -11982,7 +11974,7 @@

                                                    Submodules
                                                    -get_decomposition_energy(entry: PourbaixEntry, pH: float, V: float) → NDArray[source]
                                                    +get_decomposition_energy(entry: PourbaixEntry, pH: float, V: float) → NDArray[source]

                                                    Find decomposition to most stable entries in eV/atom, supports vectorized inputs for pH and V.

                                                    @@ -12006,7 +11998,7 @@

                                                    Submodules
                                                    -get_hull_energy(pH: float | list[float], V: float | list[float]) → NDArray[source]
                                                    +get_hull_energy(pH: float | list[float], V: float | list[float]) → NDArray[source]

                                                    Get the minimum energy of the Pourbaix “basin” that is formed from the stable Pourbaix planes. Vectorized.

                                                    @@ -12027,7 +12019,7 @@

                                                    Submodules
                                                    -static get_pourbaix_domains(pourbaix_entries: list[PourbaixEntry], limits: list[list[float]] | None = None) → tuple[dict, dict][source]
                                                    +static get_pourbaix_domains(pourbaix_entries: list[PourbaixEntry], limits: list[list[float]] | None = None) → tuple[dict, dict][source]

                                                    Get a set of Pourbaix stable domains (i.e. polygons) in pH-V space from a list of pourbaix_entries.

                                                    This function works by using scipy’s HalfspaceIntersection @@ -12060,7 +12052,7 @@

                                                    Submodules
                                                    -get_stable_entry(pH: float, V: float) → PourbaixEntry | MultiEntry[source]
                                                    +get_stable_entry(pH: float, V: float) → PourbaixEntry | MultiEntry[source]

                                                    Get the stable entry at a given pH, V condition.

                                                    Parameters:
                                                    @@ -12084,7 +12076,7 @@

                                                    Submodules
                                                    -static process_multientry(entry_list: Sequence, prod_comp: Composition, coeff_threshold: float = 0.0001) → MultiEntry | None[source]
                                                    +static process_multientry(entry_list: Sequence, prod_comp: Composition, coeff_threshold: float = 0.0001) → MultiEntry | None[source]

                                                    Static method for finding a multientry based on a list of entries and a product composition. Essentially checks to see if a valid aqueous @@ -12108,19 +12100,19 @@

                                                    Submodules
                                                    -property stable_entries: list[source]
                                                    +property stable_entries: list[source]

                                                    The stable entries in the Pourbaix diagram.

                                                    -property unprocessed_entries: list[source]
                                                    +property unprocessed_entries: list[source]

                                                    Unprocessed entries.

                                                    -property unstable_entries: list[source]
                                                    +property unstable_entries: list[source]

                                                    All unstable entries in the Pourbaix diagram.

                                                    @@ -12128,7 +12120,7 @@

                                                    Submodules
                                                    -class PourbaixEntry(entry: ComputedEntry | ComputedStructureEntry, entry_id: str | None = None, concentration: float = 1e-06)[source]
                                                    +class PourbaixEntry(entry: ComputedEntry | ComputedStructureEntry, entry_id: str | None = None, concentration: float = 1e-06)[source]

                                                    Bases: MSONable, Stringify

                                                    An object encompassing all data relevant to a solid or ion in a Pourbaix diagram. Each bulk solid/ion has an energy @@ -12149,7 +12141,7 @@

                                                    Submodules
                                                    -as_dict()[source]
                                                    +as_dict()[source]

                                                    Get dict which contains Pourbaix Entry data. Note that the pH, voltage, H2O factors are always calculated when constructing a PourbaixEntry object.

                                                    @@ -12157,32 +12149,32 @@

                                                    Submodules
                                                    -property composition: Composition[source]
                                                    +property composition: Composition[source]

                                                    Composition.

                                                    -property conc_term: float[source]
                                                    +property conc_term: float[source]

                                                    The concentration contribution to the free energy. Should only be present when there are ions in the entry.

                                                    -property elements: list[Element | Species | DummySpecies][source]
                                                    +property elements: list[Element | Species | DummySpecies][source]

                                                    Elements in the entry.

                                                    -property energy: float[source]
                                                    +property energy: float[source]

                                                    Total energy of the Pourbaix entry (at pH, V = 0 vs. SHE).

                                                    -energy_at_conditions(pH: float, V: float) → float[source]
                                                    +energy_at_conditions(pH: float, V: float) → float[source]

                                                    Get free energy for a given pH and V.

                                                    Parameters:
                                                    @@ -12199,19 +12191,19 @@

                                                    Submodules
                                                    -property energy_per_atom: float[source]
                                                    +property energy_per_atom: float[source]

                                                    Energy per atom of the Pourbaix entry.

                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                    +classmethod from_dict(dct: dict) → Self[source]

                                                    Invokes a PourbaixEntry from a dictionary.

                                                    -get_element_fraction(element: Element | str) → float[source]
                                                    +get_element_fraction(element: Element | str) → float[source]

                                                    Get the elemental fraction of a given non-OH element.

                                                    Parameters:
                                                    @@ -12226,38 +12218,38 @@

                                                    Submodules
                                                    -property nH2O: float[source]
                                                    +property nH2O: float[source]

                                                    The number of H2O.

                                                    -property nPhi: float[source]
                                                    +property nPhi: float[source]

                                                    The number of electrons.

                                                    -property name: str[source]
                                                    +property name: str[source]

                                                    The entry’s name.

                                                    -property normalization_factor: float[source]
                                                    +property normalization_factor: float[source]

                                                    Sum of number of atoms minus the number of H and O in composition.

                                                    -property normalized_energy: float[source]
                                                    +property normalized_energy: float[source]

                                                    Energy normalized by number of non H or O atoms, e.g. for Zn2O6, energy / 2 or for AgTe3(OH)3, energy / 4.

                                                    -normalized_energy_at_conditions(pH: float, V: float) → float[source]
                                                    +normalized_energy_at_conditions(pH: float, V: float) → float[source]

                                                    Energy at an electrochemical condition, compatible with numpy arrays for pH/V input.

                                                    @@ -12275,19 +12267,19 @@

                                                    Submodules
                                                    -property npH: float[source]
                                                    +property npH: float[source]

                                                    The number of H.

                                                    -property num_atoms: float[source]
                                                    +property num_atoms: float[source]

                                                    Number of atoms in current formula. Useful for normalization.

                                                    -to_pretty_string() → str[source]
                                                    +to_pretty_string() → str[source]

                                                    A pretty string representation.

                                                    @@ -12295,7 +12287,7 @@

                                                    Submodules
                                                    -class PourbaixPlotter(pourbaix_diagram: PourbaixDiagram)[source]
                                                    +class PourbaixPlotter(pourbaix_diagram: PourbaixDiagram)[source]

                                                    Bases: object

                                                    A plotter class for phase diagrams.

                                                    @@ -12305,7 +12297,7 @@

                                                    Submodules
                                                    -domain_vertices(entry) → list[source]
                                                    +domain_vertices(entry) → list[source]

                                                    Get the vertices of the Pourbaix domain.

                                                    Parameters:
                                                    @@ -12319,7 +12311,7 @@

                                                    Submodules
                                                    -get_pourbaix_plot(limits: tuple[tuple[float, float], tuple[float, float]] | None = None, title: str = '', label_domains: bool = True, label_fontsize: int = 20, show_water_lines: bool = True, show_neutral_axes: bool = True, ax: plt.Axes = None) → plt.Axes[source]
                                                    +get_pourbaix_plot(limits: tuple[tuple[float, float], tuple[float, float]] | None = None, title: str = '', label_domains: bool = True, label_fontsize: int = 20, show_water_lines: bool = True, show_neutral_axes: bool = True, ax: plt.Axes = None) → plt.Axes[source]

                                                    Plot Pourbaix diagram.

                                                    Parameters:
                                                    @@ -12346,7 +12338,7 @@

                                                    Submodules
                                                    -plot_entry_stability(entry: Any, pH_range: tuple[float, float] = (-2, 16), pH_resolution: int = 100, V_range: tuple[float, float] = (-3, 3), V_resolution: int = 100, e_hull_max: float = 1, cmap: str = 'RdYlBu_r', ax: plt.Axes | None = None, **kwargs: Any) → plt.Axes[source]
                                                    +plot_entry_stability(entry: Any, pH_range: tuple[float, float] = (-2, 16), pH_resolution: int = 100, V_range: tuple[float, float] = (-3, 3), V_resolution: int = 100, e_hull_max: float = 1, cmap: str = 'RdYlBu_r', ax: plt.Axes | None = None, **kwargs: Any) → plt.Axes[source]

                                                    Plots the stability of an entry in the Pourbaix diagram.

                                                    Parameters:
                                                    @@ -12373,7 +12365,7 @@

                                                    Submodules
                                                    -show(*args, **kwargs) → None[source]
                                                    +show(*args, **kwargs) → None[source]

                                                    Show the Pourbaix plot.

                                                    Parameters:
                                                    @@ -12389,7 +12381,7 @@

                                                    Submodules
                                                    -ion_or_solid_comp_object(formula: str) → Composition | Ion[source]
                                                    +ion_or_solid_comp_object(formula: str) → Composition | Ion[source]

                                                    Get an Ion or Composition from a formula.

                                                    Parameters:
                                                    @@ -12415,7 +12407,7 @@

                                                    Submoduleshttps://doi.org/10.1016/j.commatsci.2017.01.017

                                                    -class AflowPrototypeMatcher(initial_ltol=0.2, initial_stol=0.3, initial_angle_tol=5)[source]
                                                    +class AflowPrototypeMatcher(initial_ltol: float = 0.2, initial_stol: float = 0.3, initial_angle_tol: float = 5)[source]

                                                    Bases: object

                                                    This class will match structures to their crystal prototypes, and will attempt to group species together to match structures derived from @@ -12432,27 +12424,29 @@

                                                    Submodules
                                                    Parameters:
                                                      -

                                                    • initial_ltol – fractional length tolerance

                                                      • -

                                                    • initial_stol – site tolerance

                                                      • -

                                                    • initial_angle_tol – angle tolerance

                                                      • +

                                                    • initial_ltol (float) – fractional length tolerance.

                                                      • +

                                                    • initial_stol (float) – site tolerance.

                                                      • +

                                                    • initial_angle_tol (float) – angle tolerance.

                                                    -get_prototypes(structure: Structure) → list | None[source]
                                                    +get_prototypes(structure: Structure) → list[dict] | None[source]

                                                    Get prototype(s) structures for a given input structure. If you use this method in your work, please cite the appropriate AFLOW publication:

                                                    -

                                                    Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo, +

                                                    +

                                                    Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo, S. (2017). The AFLOW library of crystallographic prototypes: part 1. Computational Materials Science, 136, S1-S828. https://doi.org/10.1016/j.commatsci.2017.01.017

                                                    +
                                                    Parameters:
                                                    -

                                                    structure – structure to match

                                                    +

                                                    structure (Structure) – structure to match

                                                    Returns:

                                                    -
                                                    A list of dicts with keys ‘snl’ for the matched prototype and

                                                    ’tags’, a dict of tags (‘mineral’, ‘strukturbericht’ and ‘aflow’) of that +

                                                    A list of dicts with keys “snl” for the matched prototype and

                                                    ”tags”, a dict of tags (“mineral”, “strukturbericht” and “aflow”) of that prototype. This should be a list containing just a single entry, but it is possible a material can match multiple prototypes.

                                                    @@ -12460,7 +12454,7 @@

                                                    SubmodulesReturn type: -

                                                    list | None

                                                    +

                                                    list[dict] | None

                                                    @@ -12479,7 +12473,7 @@

                                                    Submodules
                                                    -class QuasiHarmonicDebyeApprox(energies, volumes, structure, t_min=300.0, t_step=100, t_max=300.0, eos='vinet', pressure=0.0, poisson=0.25, use_mie_gruneisen=False, anharmonic_contribution=False)[source]
                                                    +class QuasiHarmonicDebyeApprox(energies, volumes, structure, t_min=300.0, t_step=100, t_max=300.0, eos='vinet', pressure=0.0, poisson=0.25, use_mie_gruneisen=False, anharmonic_contribution=False)[source]

                                                    Bases: object

                                                    Quasi-harmonic approximation.

                                                    @@ -12510,7 +12504,7 @@

                                                    Submodules
                                                    -static debye_integral(y)[source]
                                                    +static debye_integral(y)[source]

                                                    Debye integral. Eq(5) in doi.org/10.1016/j.comphy.2003.12.001.

                                                    Parameters:
                                                    @@ -12527,7 +12521,7 @@

                                                    Submodules
                                                    -debye_temperature(volume: float) → float[source]
                                                    +debye_temperature(volume: float) → float[source]

                                                    Calculates the Debye temperature. Eq(6) in doi.org/10.1016/j.comphy.2003.12.001. Thanks to Joey.

                                                    Eq(6) above is equivalent to Eq(3) in doi.org/10.1103/PhysRevB.37.790 @@ -12552,13 +12546,13 @@

                                                    Submodules
                                                    -get_summary_dict()[source]
                                                    +get_summary_dict()[source]

                                                    Get a dict with a summary of the computed properties.

                                                    -gruneisen_parameter(temperature, volume)[source]
                                                    +gruneisen_parameter(temperature, volume)[source]
                                                    Slater-gamma formulation(the default):
                                                    gruneisen parameter = - d log(theta)/ d log(V) = - (1/6 + 0.5 d log(B)/ d log(V))

                                                    = - (1/6 + 0.5 V/B dB/dV), where dB/dV = d^2E/dV^2 + V * d^3E/dV^3.

                                                    @@ -12595,7 +12589,7 @@

                                                    Submodules
                                                    -optimize_gibbs_free_energy()[source]
                                                    +optimize_gibbs_free_energy()[source]

                                                    Evaluate the Gibbs free energy as a function of V, T and P i.e G(V, T, P), minimize G(V, T, P) w.r.t. V for each T and store the optimum values.

                                                    @@ -12607,7 +12601,7 @@

                                                    Submodules
                                                    -optimizer(temperature)[source]
                                                    +optimizer(temperature)[source]

                                                    Evaluate G(V, T, P) at the given temperature(and pressure) and minimize it w.r.t. V.

                                                    1. Compute the vibrational Helmholtz free energy, A_vib.

                                                      2. @@ -12638,7 +12632,7 @@

                                                      Submodules
                                                      -thermal_conductivity(temperature: float, volume: float) → float[source]
                                                      +thermal_conductivity(temperature: float, volume: float) → float[source]

                                                      Eq(17) in 10.1103/PhysRevB.90.174107.

                                                      Parameters:
                                                      @@ -12658,7 +12652,7 @@

                                                      Submodules
                                                      -vibrational_free_energy(temperature, volume)[source]
                                                      +vibrational_free_energy(temperature, volume)[source]

                                                      Vibrational Helmholtz free energy, A_vib(V, T). Eq(4) in doi.org/10.1016/j.comphy.2003.12.001.

                                                      @@ -12679,7 +12673,7 @@

                                                      Submodules
                                                      -vibrational_internal_energy(temperature, volume)[source]
                                                      +vibrational_internal_energy(temperature, volume)[source]

                                                      Vibrational internal energy, U_vib(V, T). Eq(4) in doi.org/10.1016/j.comphy.2003.12.001.

                                                      @@ -12702,7 +12696,7 @@

                                                      Submodules
                                                      -class QuasiharmonicDebyeApprox(energies, volumes, structure, t_min=300.0, t_step=100, t_max=300.0, eos='vinet', pressure=0.0, poisson=0.25, use_mie_gruneisen=False, anharmonic_contribution=False)[source]
                                                      +class QuasiharmonicDebyeApprox(energies, volumes, structure, t_min=300.0, t_step=100, t_max=300.0, eos='vinet', pressure=0.0, poisson=0.25, use_mie_gruneisen=False, anharmonic_contribution=False)[source]

                                                      Bases: QuasiHarmonicDebyeApprox

                                                      Parameters:
                                                      @@ -12740,14 +12734,14 @@

                                                      Submodules
                                                      -class QuasiRRHO(mol: Molecule, frequencies: list[float], energy: float, mult: int, sigma_r: float = 1, temp: float = 298.15, press: float = 101317, v0: float = 100)[source]
                                                      +class QuasiRRHO(mol: Molecule, frequencies: list[float], energy: float, mult: int, sigma_r: float = 1, temp: float = 298.15, press: float = 101317, v0: float = 100)[source]

                                                      Bases: object

                                                      Calculate thermochemistry using Grimme’s Quasi-RRHO approximation. All outputs are in atomic units, e.g. energy outputs are in Hartrees. Citation: Grimme, S. Chemistry - A European Journal 18, 9955-9964 (2012).

                                                      -temp[source]
                                                      +temp[source]

                                                      Temperature [K]

                                                      Type:
                                                      @@ -12758,7 +12752,7 @@

                                                      Submodules
                                                      -press[source]
                                                      +press[source]

                                                      Pressure [Pa]

                                                      Type:
                                                      @@ -12769,7 +12763,7 @@

                                                      Submodules
                                                      -v0[source]
                                                      +v0[source]

                                                      Cutoff frequency for Quasi-RRHO method [1/cm]

                                                      Type:
                                                      @@ -12780,7 +12774,7 @@

                                                      Submodules
                                                      -entropy_quasiRRHO[source]
                                                      +entropy_quasiRRHO[source]

                                                      Quasi-RRHO entropy [Ha/K]

                                                      Type:
                                                      @@ -12791,7 +12785,7 @@

                                                      Submodules
                                                      -entropy_ho[source]
                                                      +entropy_ho[source]

                                                      Total entropy calculated with a harmonic oscillator approximation for the vibrational entropy [Ha/K]

                                                      @@ -12803,7 +12797,7 @@

                                                      Submodules
                                                      -h_corrected[source]
                                                      +h_corrected[source]

                                                      Thermal correction to the enthalpy [Ha]

                                                      Type:
                                                      @@ -12814,7 +12808,7 @@

                                                      Submodules
                                                      -free_energy_quasiRRHO[source]
                                                      +free_energy_quasiRRHO[source]

                                                      Quasi-RRHO free energy [Ha]

                                                      Type:
                                                      @@ -12825,7 +12819,7 @@

                                                      Submodules
                                                      -free_energy_ho[source]
                                                      +free_energy_ho[source]

                                                      Free energy calculated without the Quasi-RRHO method, i.e. with a harmonic oscillator approximation for the vibrational entropy [Ha]

                                                      @@ -12852,7 +12846,7 @@

                                                      Submodules
                                                      -classmethod from_gaussian_output(output: GaussianOutput, **kwargs) → Self[source]
                                                      +classmethod from_gaussian_output(output: GaussianOutput, **kwargs) → Self[source]
                                                      Parameters:

                                                      output (GaussianOutput) – Pymatgen GaussianOutput object.

                                                      @@ -12868,7 +12862,7 @@

                                                      Submodules
                                                      -classmethod from_qc_output(output: QCOutput, **kwargs) → Self[source]
                                                      +classmethod from_qc_output(output: QCOutput, **kwargs) → Self[source]
                                                      Parameters:

                                                      output (QCOutput) – Pymatgen QCOutput object.

                                                      @@ -12886,7 +12880,7 @@

                                                      Submodules
                                                      -get_avg_mom_inertia(mol)[source]
                                                      +get_avg_mom_inertia(mol)[source]

                                                      Calculate the average moment of inertia of a molecule.

                                                      Parameters:
                                                      @@ -12907,7 +12901,7 @@

                                                      Submodules
                                                      -class BalancedReaction(reactants_coeffs: Mapping[CompositionLike, int | float], products_coeffs: Mapping[CompositionLike, int | float])[source]
                                                      +class BalancedReaction(reactants_coeffs: Mapping[CompositionLike, int | float], products_coeffs: Mapping[CompositionLike, int | float])[source]

                                                      Bases: MSONable

                                                      Represent a complete chemical reaction.

                                                      Reactants and products to be specified as dict of {Composition: coeff}.

                                                      @@ -12921,18 +12915,18 @@

                                                      Submodules
                                                      -TOLERANCE = 1e-06[source]
                                                      +TOLERANCE = 1e-06[source]

                                                      -property all_comp: list[Composition][source]
                                                      +property all_comp: list[Composition][source]

                                                      List of all compositions in the reaction.

                                                      -as_dict() → dict[source]
                                                      +as_dict() → dict[source]
                                                      Returns:

                                                      A dictionary representation of BalancedReaction.

                                                      @@ -12942,13 +12936,13 @@

                                                      Submodules
                                                      -as_entry(energies) → ComputedEntry[source]
                                                      +as_entry(energies) → ComputedEntry[source]

                                                      Get a ComputedEntry representation of the reaction.

                                                      -calculate_energy(energies: dict[Composition, ufloat]) → ufloat[source]
                                                      +calculate_energy(energies: dict[Composition, ufloat]) → ufloat[source]
                                                      calculate_energy(energies: dict[Composition, float]) → float

                                                      Calculates the energy of the reaction.

                                                      @@ -12965,19 +12959,19 @@

                                                      Submodules
                                                      -property coeffs: list[float][source]
                                                      +property coeffs: list[float][source]

                                                      Final coefficients of the calculated reaction.

                                                      -property elements: list[Element | Species][source]
                                                      +property elements: list[Element | Species][source]

                                                      List of elements in the reaction.

                                                      -classmethod from_dict(dct: dict) → Self[source]
                                                      +classmethod from_dict(dct: dict) → Self[source]
                                                      Parameters:

                                                      dct (dict) – from as_dict().

                                                      @@ -12990,7 +12984,7 @@

                                                      Submodules
                                                      -classmethod from_str(rxn_str: str) → Self[source]
                                                      +classmethod from_str(rxn_str: str) → Self[source]

                                                      Generate a balanced reaction from a string. The reaction must already be balanced.

                                                      @@ -13005,13 +12999,13 @@

                                                      Submodules
                                                      -get_coeff(comp: Composition) → float[source]
                                                      +get_coeff(comp: Composition) → float[source]

                                                      Get coefficient for a particular composition.

                                                      -get_el_amount(element: Element | Species) → float[source]
                                                      +get_el_amount(element: Element | Species) → float[source]

                                                      Get the amount of the element in the reaction.

                                                      Parameters:
                                                      @@ -13025,7 +13019,7 @@

                                                      Submodules
                                                      -normalize_to(comp: Composition, factor: float = 1) → None[source]
                                                      +normalize_to(comp: Composition, factor: float = 1) → None[source]

                                                      Normalizes the reaction to one of the compositions. By default, normalizes such that the composition given has a coefficient of 1. Another factor can be specified.

                                                      @@ -13041,7 +13035,7 @@

                                                      Submodules
                                                      -normalize_to_element(element: Species | Element, factor: float = 1) → None[source]
                                                      +normalize_to_element(element: Species | Element, factor: float = 1) → None[source]

                                                      Normalizes the reaction to one of the elements. By default, normalizes such that the amount of the element is 1. Another factor can be specified.

                                                      @@ -13057,27 +13051,27 @@

                                                      Submodules
                                                      -property normalized_repr: str[source]
                                                      +property normalized_repr: str[source]

                                                      A normalized representation of the reaction. All factors are converted to lowest common factors.

                                                      -normalized_repr_and_factor() → tuple[str, float][source]
                                                      +normalized_repr_and_factor() → tuple[str, float][source]

                                                      Normalized representation for a reaction For example, 4 Li + 2 O -> 2Li2O becomes 2 Li + O -> Li2O.

                                                      -property products: list[Composition][source]
                                                      +property products: list[Composition][source]

                                                      List of products.

                                                      -property reactants: list[Composition][source]
                                                      +property reactants: list[Composition][source]

                                                      List of reactants.

                                                      @@ -13085,7 +13079,7 @@

                                                      Submodules
                                                      -class ComputedReaction(reactant_entries: list[ComputedEntry], product_entries: list[ComputedEntry])[source]
                                                      +class ComputedReaction(reactant_entries: list[ComputedEntry], product_entries: list[ComputedEntry])[source]

                                                      Bases: Reaction

                                                      Convenience class to generate a reaction from ComputedEntry objects, with some additional attributes, such as a reaction energy based on computed @@ -13100,14 +13094,14 @@

                                                      Submodules
                                                      -property all_entries[source]
                                                      +property all_entries[source]

                                                      Equivalent of all_comp but returns entries, in the same order as the coefficients.

                                                      -as_dict() → dict[source]
                                                      +as_dict() → dict[source]
                                                      Returns:

                                                      A dictionary representation of ComputedReaction.

                                                      @@ -13117,21 +13111,21 @@

                                                      Submodules
                                                      -property calculated_reaction_energy: float[source]
                                                      +property calculated_reaction_energy: float[source]

                                                      Returns: float: The calculated reaction energy.

                                                      -property calculated_reaction_energy_uncertainty: float[source]
                                                      +property calculated_reaction_energy_uncertainty: float[source]

                                                      Calculates the uncertainty in the reaction energy based on the uncertainty in the energies of the products and reactants.

                                                      -classmethod from_dict(dct: dict) → Self[source]
                                                      +classmethod from_dict(dct: dict) → Self[source]
                                                      Parameters:

                                                      dct (dict) – from as_dict().

                                                      @@ -13146,7 +13140,7 @@

                                                      Submodules
                                                      -class Reaction(reactants: list[Composition], products: list[Composition])[source]
                                                      +class Reaction(reactants: list[Composition], products: list[Composition])[source]

                                                      Bases: BalancedReaction

                                                      A more flexible class representing a Reaction. The reaction amounts will be automatically balanced. Reactants and products can swap sides so that @@ -13165,7 +13159,7 @@

                                                      Submodules
                                                      -as_dict() → dict[source]
                                                      +as_dict() → dict[source]
                                                      Returns:

                                                      A dictionary representation of Reaction.

                                                      @@ -13175,13 +13169,13 @@

                                                      Submodules
                                                      -copy() → Self[source]
                                                      +copy() → Self[source]

                                                      Get a copy of the Reaction object.

                                                      -classmethod from_dict(dct: dict) → Self[source]
                                                      +classmethod from_dict(dct: dict) → Self[source]
                                                      Parameters:

                                                      dct (dict) – from as_dict().

                                                      @@ -13196,7 +13190,7 @@

                                                      Submodules
                                                      -exception ReactionError(msg: str)[source]
                                                      +exception ReactionError(msg: str)[source]

                                                      Bases: Exception

                                                      Exception class for Reactions. Allows more information in exception messages to cover situations not covered by standard exception classes.

                                                      @@ -13214,7 +13208,7 @@

                                                      Submodules
                                                      -class OxideType(structure: Structure, relative_cutoff=1.1)[source]
                                                      +class OxideType(structure: Structure, relative_cutoff=1.1)[source]

                                                      Bases: object

                                                      Separate class for determining oxide type.

                                                      @@ -13230,7 +13224,7 @@

                                                      Submodules
                                                      -parse_oxide() → tuple[str, int][source]
                                                      +parse_oxide() → tuple[str, int][source]

                                                      Determines if an oxide is a peroxide/superoxide/ozonide/normal oxide.

                                                      Returns:
                                                      @@ -13250,7 +13244,7 @@

                                                      Submodules
                                                      -class RelaxationAnalyzer(initial_structure: Structure, final_structure: Structure)[source]
                                                      +class RelaxationAnalyzer(initial_structure: Structure, final_structure: Structure)[source]

                                                      Bases: object

                                                      This class analyzes the relaxation in a calculation.

                                                      Please note that the input and final structures should have the same @@ -13270,7 +13264,7 @@

                                                      Submodules
                                                      -get_percentage_bond_dist_changes(max_radius: float = 3.0) → dict[int, dict[int, float]][source]
                                                      +get_percentage_bond_dist_changes(max_radius: float = 3.0) → dict[int, dict[int, float]][source]

                                                      Get the percentage bond distance changes for each site up to a maximum radius for nearest neighbors.

                                                      @@ -13296,7 +13290,7 @@

                                                      Submodules
                                                      -get_percentage_lattice_parameter_changes() → dict[str, float][source]
                                                      +get_percentage_lattice_parameter_changes() → dict[str, float][source]

                                                      Get the percentage lattice parameter changes.

                                                      Returns:
                                                      @@ -13315,7 +13309,7 @@

                                                      Submodules
                                                      -get_percentage_volume_change() → float[source]
                                                      +get_percentage_volume_change() → float[source]

                                                      Get the percentage volume change.

                                                      Returns:
                                                      @@ -13331,7 +13325,7 @@

                                                      Submodules
                                                      -class VoronoiAnalyzer(cutoff=5.0, qhull_options='Qbb Qc Qz')[source]
                                                      +class VoronoiAnalyzer(cutoff=5.0, qhull_options='Qbb Qc Qz')[source]

                                                      Bases: object

                                                      Performs a statistical analysis of Voronoi polyhedra around each site. Each Voronoi polyhedron is described using Schaefli notation. @@ -13357,7 +13351,7 @@

                                                      Submodules
                                                      -analyze(structure: Structure, n=0)[source]
                                                      +analyze(structure: Structure, n=0)[source]

                                                      Performs Voronoi analysis and returns the polyhedra around atom n in Schlaefli notation.

                                                      @@ -13382,7 +13376,7 @@

                                                      Submodules
                                                      -analyze_structures(structures, step_freq=10, most_frequent_polyhedra=15)[source]
                                                      +analyze_structures(structures, step_freq=10, most_frequent_polyhedra=15)[source]

                                                      Perform Voronoi analysis on a list of Structures. Note that this might take a significant amount of time depending on the size and number of structures.

                                                      @@ -13406,7 +13400,7 @@

                                                      Submodules
                                                      -static plot_vor_analysis(voronoi_ensemble: list[tuple[str, float]]) → Axes[source]
                                                      +static plot_vor_analysis(voronoi_ensemble: list[tuple[str, float]]) → Axes[source]

                                                      Plot the Voronoi analysis.

                                                      Parameters:
                                                      @@ -13426,7 +13420,7 @@

                                                      Submodules
                                                      -class VoronoiConnectivity(structure: Structure, cutoff=10)[source]
                                                      +class VoronoiConnectivity(structure: Structure, cutoff=10)[source]

                                                      Bases: object

                                                      Computes the solid angles swept out by the shared face of the voronoi polyhedron between two sites.

                                                      @@ -13440,7 +13434,7 @@

                                                      Submodules
                                                      -property connectivity_array[source]
                                                      +property connectivity_array[source]

                                                      The connectivity array of shape [atom_i, atom_j, image_j]. atom_i is the index of the atom in the input structure. Since the second atom can be outside of the unit cell, it must be described by both an atom index and an image index. Array data is the solid @@ -13449,14 +13443,14 @@

                                                      Submodules
                                                      -get_connections()[source]
                                                      +get_connections()[source]

                                                      Get a list of site pairs that are Voronoi Neighbors, along with their real-space distances.

                                                      -get_sitej(site_index, image_index)[source]
                                                      +get_sitej(site_index, image_index)[source]

                                                      Assuming there is some value in the connectivity array at indices (1, 3, 12). site_i can be obtained directly from the input structure (structure[1]). site_j can be obtained by passing 3, 12 to this function.

                                                      @@ -13472,7 +13466,7 @@

                                                      Submodules
                                                      -property max_connectivity[source]
                                                      +property max_connectivity[source]

                                                      The 2d array [site_i, site_j] that represents the maximum connectivity of site i to any periodic image of site j.

                                                      @@ -13481,7 +13475,7 @@

                                                      Submodules
                                                      -average_coordination_number(structures, freq=10)[source]
                                                      +average_coordination_number(structures, freq=10)[source]

                                                      Calculates the ensemble averaged Voronoi coordination numbers of a list of Structures using VoronoiNN. Typically used for analyzing the output of a Molecular Dynamics run.

                                                      @@ -13500,7 +13494,7 @@

                                                      Submodules
                                                      -contains_peroxide(structure, relative_cutoff=1.1)[source]
                                                      +contains_peroxide(structure, relative_cutoff=1.1)[source]

                                                      Determines if a structure contains peroxide anions.

                                                      Parameters:
                                                      @@ -13522,7 +13516,7 @@

                                                      Submodules
                                                      -get_max_bond_lengths(structure, el_radius_updates=None)[source]
                                                      +get_max_bond_lengths(structure, el_radius_updates=None)[source]

                                                      Provides max bond length estimates for a structure based on the JMol table and algorithms.

                                                      @@ -13543,7 +13537,7 @@

                                                      Submodules
                                                      -oxide_type(structure: Structure, relative_cutoff: float = 1.1, return_nbonds: bool = False) → str | tuple[str, int][source]
                                                      +oxide_type(structure: Structure, relative_cutoff: float = 1.1, return_nbonds: bool = False) → str | tuple[str, int][source]

                                                      Determines if an oxide is a peroxide/superoxide/ozonide/normal oxide.

                                                      Parameters:
                                                      @@ -13559,7 +13553,7 @@

                                                      Submodules
                                                      -solid_angle(center, coords)[source]
                                                      +solid_angle(center, coords)[source]

                                                      Helper method to calculate the solid angle of a set of coords from the center.

                                                      Parameters:
                                                      @@ -13579,7 +13573,7 @@

                                                      Submodules
                                                      -sulfide_type(structure)[source]
                                                      +sulfide_type(structure)[source]

                                                      Determines if a structure is a sulfide/polysulfide/sulfate.

                                                      Parameters:
                                                      @@ -13600,13 +13594,13 @@

                                                      Submodules
                                                      -class AbstractComparator[source]
                                                      +class AbstractComparator[source]

                                                      Bases: MSONable, ABC

                                                      Abstract Comparator class. A Comparator defines how sites are compared in a structure.

                                                      -abstract are_equal(sp1, sp2) → bool[source]
                                                      +abstract are_equal(sp1, sp2) → bool[source]

                                                      Defines how the species of two sites are considered equal. For example, one can consider sites to have the same species only when the species are exactly the same, i.e., Fe2+ matches Fe2+ but not @@ -13632,13 +13626,13 @@

                                                      Submodules
                                                      -as_dict()[source]
                                                      +as_dict()[source]

                                                      MSONable dict.

                                                      -classmethod from_dict(dct: dict) → Self[source]
                                                      +classmethod from_dict(dct: dict) → Self[source]
                                                      Parameters:

                                                      dct (dict) – Dict representation.

                                                      @@ -13651,7 +13645,7 @@

                                                      Submodules
                                                      -abstract get_hash(composition)[source]
                                                      +abstract get_hash(composition)[source]

                                                      Defines a hash to group structures. This allows structures to be grouped efficiently for comparison. The hash must be invariant under supercell creation. (e.g. composition is not a good hash, but @@ -13674,13 +13668,13 @@

                                                      Submodules
                                                      -class ElementComparator[source]
                                                      +class ElementComparator[source]

                                                      Bases: AbstractComparator

                                                      A Comparator that matches elements. i.e. oxidation states are ignored.

                                                      -are_equal(sp1, sp2) → bool[source]
                                                      +are_equal(sp1, sp2) → bool[source]

                                                      True if element:amounts are exactly the same, i.e., oxidation state is not considered.

                                                      @@ -13703,7 +13697,7 @@

                                                      Submodules
                                                      -get_hash(composition)[source]
                                                      +get_hash(composition)[source]

                                                      Get the fractional element composition.

                                                      @@ -13711,12 +13705,12 @@

                                                      Submodules
                                                      -class FrameworkComparator[source]
                                                      +class FrameworkComparator[source]

                                                      Bases: AbstractComparator

                                                      A Comparator that matches sites, regardless of species.

                                                      -are_equal(sp1, sp2) → bool[source]
                                                      +are_equal(sp1, sp2) → bool[source]

                                                      True if there are atoms on both sites.

                                                      Parameters:
                                                      @@ -13735,7 +13729,7 @@

                                                      Submodules
                                                      -get_hash(composition)[source]
                                                      +get_hash(composition)[source]

                                                      No hash possible.

                                                      @@ -13743,13 +13737,13 @@

                                                      Submodules
                                                      -class OccupancyComparator[source]
                                                      +class OccupancyComparator[source]

                                                      Bases: AbstractComparator

                                                      A Comparator that matches occupancies on sites, irrespective of the species of those sites.

                                                      -are_equal(sp1, sp2) → bool[source]
                                                      +are_equal(sp1, sp2) → bool[source]
                                                      Parameters:
                                                        @@ -13770,7 +13764,7 @@

                                                        Submodules
                                                        -get_hash(composition)[source]
                                                        +get_hash(composition)[source]
                                                        Parameters:

                                                        composition – Composition.

                                                        @@ -13791,13 +13785,13 @@

                                                        Submodules
                                                        -class OrderDisorderElementComparator[source]
                                                        +class OrderDisorderElementComparator[source]

                                                        Bases: AbstractComparator

                                                        A Comparator that matches sites, given some overlap in the element composition.

                                                        -are_equal(sp1, sp2) → bool[source]
                                                        +are_equal(sp1, sp2) → bool[source]

                                                        True if there is some overlap in composition between the species.

                                                        Parameters:
                                                        @@ -13816,7 +13810,7 @@

                                                        Submodules
                                                        -get_hash(composition)[source]
                                                        +get_hash(composition)[source]

                                                        Get the fractional composition.

                                                        @@ -13824,7 +13818,7 @@

                                                        Submodules
                                                        -class SiteOrderedIStructure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]
                                                        +class SiteOrderedIStructure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]

                                                        Bases: IStructure

                                                        Imutable structure where the order of sites matters.

                                                        In caching reduced structures (see StructureMatcher._get_reduced_structure) @@ -13881,12 +13875,12 @@

                                                        Submodules
                                                        -class SpeciesComparator[source]
                                                        +class SpeciesComparator[source]

                                                        Bases: AbstractComparator

                                                        A Comparator that matches species exactly. The default used in StructureMatcher.

                                                        -are_equal(sp1, sp2) → bool[source]
                                                        +are_equal(sp1, sp2) → bool[source]

                                                        True if species are exactly the same, i.e., Fe2+ == Fe2+ but not Fe3+.

                                                        Parameters:
                                                        @@ -13908,7 +13902,7 @@

                                                        Submodules
                                                        -get_hash(composition: Composition)[source]
                                                        +get_hash(composition: Composition)[source]

                                                        Get the fractional composition.

                                                        @@ -13916,14 +13910,14 @@

                                                        Submodules
                                                        -class SpinComparator[source]
                                                        +class SpinComparator[source]

                                                        Bases: AbstractComparator

                                                        A Comparator that matches magnetic structures to their inverse spins. This comparator is primarily used to filter magnetically ordered structures with opposite spins, which are equivalent.

                                                        -are_equal(sp1, sp2) → bool[source]
                                                        +are_equal(sp1, sp2) → bool[source]

                                                        True if species are exactly the same, i.e., Fe2+ == Fe2+ but not Fe3+. and the spins are reversed. i.e., spin up maps to spin down, and vice versa.

                                                        @@ -13947,7 +13941,7 @@

                                                        Submodules
                                                        -get_hash(composition)[source]
                                                        +get_hash(composition)[source]

                                                        Get the fractional composition.

                                                        @@ -13955,7 +13949,7 @@

                                                        Submodules
                                                        -class StructureMatcher(ltol: float = 0.2, stol: float = 0.3, angle_tol: float = 5, primitive_cell: bool = True, scale: bool = True, attempt_supercell: bool = False, allow_subset: bool = False, comparator: AbstractComparator | None = None, supercell_size: Literal['num_sites', 'num_atoms', 'volume'] = 'num_sites', ignored_species: Sequence[SpeciesLike] = ())[source]
                                                        +class StructureMatcher(ltol: float = 0.2, stol: float = 0.3, angle_tol: float = 5, primitive_cell: bool = True, scale: bool = True, attempt_supercell: bool = False, allow_subset: bool = False, comparator: AbstractComparator | None = None, supercell_size: Literal['num_sites', 'num_atoms', 'volume'] = 'num_sites', ignored_species: Sequence[SpeciesLike] = ())[source]

                                                        Bases: MSONable

                                                        Match structures by similarity.

                                                        Algorithm: @@ -14051,13 +14045,13 @@

                                                        Submodules
                                                        -as_dict()[source]
                                                        +as_dict()[source]

                                                        MSONable dict.

                                                        -fit(struct1: Structure, struct2: Structure, symmetric: bool = False, skip_structure_reduction: bool = False) → bool[source]
                                                        +fit(struct1: Structure, struct2: Structure, symmetric: bool = False, skip_structure_reduction: bool = False) → bool[source]

                                                        Fit two structures.

                                                        Parameters:
                                                        @@ -14082,7 +14076,7 @@

                                                        Submodules
                                                        -fit_anonymous(struct1: Structure, struct2: Structure, niggli: bool = True, skip_structure_reduction: bool = False) → bool[source]
                                                        +fit_anonymous(struct1: Structure, struct2: Structure, niggli: bool = True, skip_structure_reduction: bool = False) → bool[source]

                                                        Performs an anonymous fitting, which allows distinct species in one structure to map to another. e.g. to compare if the Li2O and Na2O structures are similar.

                                                        @@ -14106,7 +14100,7 @@

                                                        Submodules
                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                        +classmethod from_dict(dct: dict) → Self[source]
                                                        Parameters:

                                                        dct (dict) – Dict representation.

                                                        @@ -14119,7 +14113,7 @@

                                                        Submodules
                                                        -get_all_anonymous_mappings(struct1, struct2, niggli=True, include_dist=False)[source]
                                                        +get_all_anonymous_mappings(struct1, struct2, niggli=True, include_dist=False)[source]

                                                        Performs an anonymous fitting, which allows distinct species in one structure to map to another. Returns a dictionary of species substitutions that are within tolerance.

                                                        @@ -14140,7 +14134,7 @@

                                                        Submodules
                                                        -get_best_electronegativity_anonymous_mapping(struct1: Structure, struct2: Structure) → dict | None[source]
                                                        +get_best_electronegativity_anonymous_mapping(struct1: Structure, struct2: Structure) → dict | None[source]

                                                        Performs an anonymous fitting, which allows distinct species in one structure to map to another. e.g. to compare if the Li2O and Na2O structures are similar. If multiple substitutions are within tolerance @@ -14164,7 +14158,7 @@

                                                        Submodules
                                                        -get_mapping(superset, subset)[source]
                                                        +get_mapping(superset, subset)[source]

                                                        Calculate the mapping from superset to subset.

                                                        Parameters:
                                                        @@ -14184,7 +14178,7 @@

                                                        Submodules
                                                        -get_rms_anonymous(struct1, struct2)[source]
                                                        +get_rms_anonymous(struct1, struct2)[source]

                                                        Performs an anonymous fitting, which allows distinct species in one structure to map to another. e.g. to compare if the Li2O and Na2O structures are similar.

                                                        @@ -14212,7 +14206,7 @@

                                                        Submodules
                                                        -get_rms_dist(struct1, struct2)[source]
                                                        +get_rms_dist(struct1, struct2)[source]

                                                        Calculate RMS displacement between two structures.

                                                        Parameters:
                                                        @@ -14231,7 +14225,7 @@

                                                        Submodules
                                                        -get_s2_like_s1(struct1, struct2, include_ignored_species=True)[source]
                                                        +get_s2_like_s1(struct1, struct2, include_ignored_species=True)[source]

                                                        Performs transformations on struct2 to put it in a basis similar to struct1 (without changing any of the inter-site distances).

                                                        @@ -14254,7 +14248,7 @@

                                                        Submodules
                                                        -get_supercell_matrix(supercell, struct) → ndarray | None[source]
                                                        +get_supercell_matrix(supercell, struct) → ndarray | None[source]

                                                        Get the matrix for transforming struct to supercell. This can be used for very distorted ‘supercells’ where the primitive cell is impossible to find.

                                                        @@ -14262,7 +14256,7 @@

                                                        Submodules
                                                        -get_transformation(struct1, struct2)[source]
                                                        +get_transformation(struct1, struct2)[source]

                                                        Get the supercell transformation, fractional translation vector, and a mapping to transform struct2 to be similar to struct1.

                                                        @@ -14292,7 +14286,7 @@

                                                        Submodules
                                                        -group_structures(s_list, anonymous=False)[source]
                                                        +group_structures(s_list, anonymous=False)[source]

                                                        Given a list of structures, use fit to group them by structural equality.

                                                        @@ -14358,7 +14352,7 @@

                                                        Submodules
                                                        -class NanoscaleStability(se_analyzers, symprec=1e-05)[source]
                                                        +class NanoscaleStability(se_analyzers, symprec=1e-05)[source]

                                                        Bases: object

                                                        A class for analyzing the stability of nanoparticles of different polymorphs with respect to size. The Wulff shape will be the model for the @@ -14374,7 +14368,7 @@

                                                        Submodules
                                                        -se_analyzers[source]
                                                        +se_analyzers[source]

                                                        Each item corresponds to a different polymorph.

                                                        Type:
                                                        @@ -14385,7 +14379,7 @@

                                                        Submodules
                                                        -symprec[source]
                                                        +symprec[source]

                                                        Tolerance for symmetry finding. See WulffShape.

                                                        Type:
                                                        @@ -14397,7 +14391,7 @@

                                                        Submodules
                                                        -static bulk_gform(bulk_entry)[source]
                                                        +static bulk_gform(bulk_entry)[source]

                                                        Get the formation energy of the bulk.

                                                        Parameters:
                                                        @@ -14414,7 +14408,7 @@

                                                        Submodules
                                                        -plot_all_stability_map(max_r, increments=50, delu_dict=None, delu_default=0, ax=None, labels=None, from_sphere_area=False, e_units='keV', r_units='nanometers', normalize=False, scale_per_atom=False)[source]
                                                        +plot_all_stability_map(max_r, increments=50, delu_dict=None, delu_default=0, ax=None, labels=None, from_sphere_area=False, e_units='keV', r_units='nanometers', normalize=False, scale_per_atom=False)[source]
                                                        Get the plot of the formation energy of a particles

                                                        of different polymorphs against its effect radius.

                                                        @@ -14447,7 +14441,7 @@

                                                        Submodules
                                                        -plot_one_stability_map(analyzer, max_r, delu_dict=None, label='', increments=50, delu_default=0, ax=None, from_sphere_area=False, e_units='keV', r_units='nanometers', normalize=False, scale_per_atom=False)[source]
                                                        +plot_one_stability_map(analyzer, max_r, delu_dict=None, label='', increments=50, delu_default=0, ax=None, from_sphere_area=False, e_units='keV', r_units='nanometers', normalize=False, scale_per_atom=False)[source]
                                                        Get the plot of the formation energy of a particle against its

                                                        effect radius.

                                                        @@ -14484,7 +14478,7 @@

                                                        Submodules
                                                        -scaled_wulff(wulff_shape, r)[source]
                                                        +scaled_wulff(wulff_shape, r)[source]
                                                        Scales the Wulff shape with an effective radius r. Note that the resulting

                                                        Wulff does not necessarily have the same effective radius as the one provided. The Wulff shape is scaled by its surface energies where first @@ -14507,7 +14501,7 @@

                                                        Submodules
                                                        -solve_equilibrium_point(analyzer1, analyzer2, delu_dict=None, delu_default=0, units='nanometers')[source]
                                                        +solve_equilibrium_point(analyzer1, analyzer2, delu_dict=None, delu_default=0, units='nanometers')[source]

                                                        Get the radial size of two particles where equilibrium is reached between both particles. NOTE: the solution here is not the same as the solution visualized in the plot because solving for r requires that both the total surface area and @@ -14537,7 +14531,7 @@

                                                        Submodules
                                                        -wulff_gform_and_r(wulff_shape, bulk_entry, r, from_sphere_area=False, r_units='nanometers', e_units='keV', normalize=False, scale_per_atom=False)[source]
                                                        +wulff_gform_and_r(wulff_shape, bulk_entry, r, from_sphere_area=False, r_units='nanometers', e_units='keV', normalize=False, scale_per_atom=False)[source]

                                                        Calculates the formation energy of the particle with arbitrary radius r.

                                                        Parameters:
                                                        @@ -14565,7 +14559,7 @@

                                                        Submodules
                                                        -class SlabEntry(structure, energy, miller_index, correction=0.0, parameters=None, data=None, entry_id=None, label=None, adsorbates=None, clean_entry=None, marker=None, color=None)[source]
                                                        +class SlabEntry(structure, energy, miller_index, correction=0.0, parameters=None, data=None, entry_id=None, label=None, adsorbates=None, clean_entry=None, marker=None, color=None)[source]

                                                        Bases: ComputedStructureEntry

                                                        A ComputedStructureEntry object encompassing all data relevant to a

                                                        slab for analyzing surface thermodynamics.

                                                        @@ -14573,7 +14567,7 @@

                                                        Submodules
                                                        -miller_index[source]
                                                        +miller_index[source]

                                                        Miller index of plane parallel to surface.

                                                        Type:
                                                        @@ -14584,7 +14578,7 @@

                                                        Submodules
                                                        -label[source]
                                                        +label[source]

                                                        Brief description for this slab.

                                                        Type:
                                                        @@ -14595,7 +14589,7 @@

                                                        Submodules
                                                        -adsorbates[source]
                                                        +adsorbates[source]

                                                        List of ComputedStructureEntry for the types of adsorbates.

                                                        Type:
                                                        @@ -14606,7 +14600,7 @@

                                                        Submodules
                                                        -clean_entry[source]
                                                        +clean_entry[source]

                                                        SlabEntry for the corresponding clean slab for an adsorbed slab.

                                                        Type:
                                                        @@ -14617,7 +14611,7 @@

                                                        Submodules
                                                        -ads_entries_dict[source]
                                                        +ads_entries_dict[source]

                                                        Dictionary where the key is the reduced composition of the adsorbate entry and value is the entry itself.

                                                        @@ -14657,61 +14651,61 @@

                                                        Submodules
                                                        -property Nads_in_slab[source]
                                                        +property Nads_in_slab[source]

                                                        The TOTAL number of adsorbates in the slab on BOTH sides.

                                                        -property Nsurfs_ads_in_slab[source]
                                                        +property Nsurfs_ads_in_slab[source]

                                                        The TOTAL number of adsorbed surfaces in the slab.

                                                        -as_dict()[source]
                                                        +as_dict()[source]

                                                        Get dict which contains Slab Entry data.

                                                        -property cleaned_up_slab[source]
                                                        +property cleaned_up_slab[source]

                                                        A slab with the adsorbates removed.

                                                        -property create_slab_label[source]
                                                        +property create_slab_label[source]

                                                        A label (str) for this particular slab based on composition, coverage and Miller index.

                                                        -classmethod from_computed_structure_entry(entry, miller_index, label=None, adsorbates=None, clean_entry=None, **kwargs) → Self[source]
                                                        +classmethod from_computed_structure_entry(entry, miller_index, label=None, adsorbates=None, clean_entry=None, **kwargs) → Self[source]

                                                        Get SlabEntry from a ComputedStructureEntry.

                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                        +classmethod from_dict(dct: dict) → Self[source]

                                                        Get a SlabEntry by reading in an dictionary.

                                                        -property get_monolayer[source]
                                                        +property get_monolayer[source]

                                                        The primitive unit surface area density of the adsorbate.

                                                        -property get_unit_primitive_area[source]
                                                        +property get_unit_primitive_area[source]

                                                        The surface area of the adsorbed system per unit area of the primitive slab system.

                                                        -gibbs_binding_energy(eads=False)[source]
                                                        +gibbs_binding_energy(eads=False)[source]

                                                        Get the adsorption energy or Gibbs binding energy of an adsorbate on a surface.

                                                        Parameters:
                                                        @@ -14724,13 +14718,13 @@

                                                        Submodules
                                                        -property surface_area[source]
                                                        +property surface_area[source]

                                                        Calculate the surface area of the slab.

                                                        -surface_energy(ucell_entry, ref_entries=None)[source]
                                                        +surface_energy(ucell_entry, ref_entries=None)[source]

                                                        Calculates the surface energy of this SlabEntry.

                                                        Parameters:
                                                        @@ -14757,7 +14751,7 @@

                                                        Submodules
                                                        -class SurfaceEnergyPlotter(all_slab_entries, ucell_entry, ref_entries=None)[source]
                                                        +class SurfaceEnergyPlotter(all_slab_entries, ucell_entry, ref_entries=None)[source]

                                                        Bases: object

                                                        A class used for generating plots to analyze the thermodynamics of surfaces of a material. Produces stability maps of different slab configurations, @@ -14765,7 +14759,7 @@

                                                        Submodules
                                                        -all_slab_entries[source]
                                                        +all_slab_entries[source]

                                                        Either a list of SlabEntry objects (note for a list, the SlabEntry must have the adsorbates and clean_entry parameter plugged in) or a Nested dictionary containing a list of entries for slab calculations as @@ -14795,7 +14789,7 @@

                                                        Submodules
                                                        -color_dict[source]
                                                        +color_dict[source]

                                                        Dictionary of colors (r,g,b,a) when plotting surface energy stability. The keys are individual surface entries where clean surfaces have a solid color while the corresponding adsorbed surface will be transparent.

                                                        @@ -14808,7 +14802,7 @@

                                                        Submodules
                                                        -ucell_entry[source]
                                                        +ucell_entry[source]

                                                        ComputedStructureEntry of the bulk reference for this particular material.

                                                        @@ -14820,7 +14814,7 @@

                                                        Submodules
                                                        -ref_entries[source]
                                                        +ref_entries[source]

                                                        List of ComputedStructureEntries to be used for calculating chemical potential.

                                                        Type:
                                                        @@ -14831,7 +14825,7 @@

                                                        Submodules
                                                        -facet_color_dict[source]
                                                        +facet_color_dict[source]

                                                        Randomly generated dictionary of colors associated with each facet.

                                                        Type:
                                                        @@ -14868,7 +14862,7 @@

                                                        Submodules
                                                        -BE_vs_clean_SE(delu_dict, delu_default=0, plot_eads=False, annotate_monolayer=True, JPERM2=False)[source]
                                                        +BE_vs_clean_SE(delu_dict, delu_default=0, plot_eads=False, annotate_monolayer=True, JPERM2=False)[source]
                                                        For each facet, plot the clean surface energy against the most

                                                        stable binding energy.

                                                        @@ -14903,7 +14897,7 @@

                                                        Submodules
                                                        -area_frac_vs_chempot_plot(ref_delu: Symbol, chempot_range: list[float], delu_dict: dict[Symbol, float] | None = None, delu_default: float = 0, increments: int = 10, no_clean: bool = False, no_doped: bool = False) → Axes[source]
                                                        +area_frac_vs_chempot_plot(ref_delu: Symbol, chempot_range: list[float], delu_dict: dict[Symbol, float] | None = None, delu_default: float = 0, increments: int = 10, no_clean: bool = False, no_doped: bool = False) → Axes[source]

                                                        1D plot. Plots the change in the area contribution of each facet as a function of chemical potential.

                                                        @@ -14933,7 +14927,7 @@

                                                        Submodules
                                                        -static chempot_plot_addons(ax, xrange, ref_el, pad=2.4, rect=None, ylim=None)[source]
                                                        +static chempot_plot_addons(ax, xrange, ref_el, pad=2.4, rect=None, ylim=None)[source]

                                                        Helper function to a chempot plot look nicer.

                                                        Parameters:
                                                        @@ -14954,7 +14948,7 @@

                                                        Submodules
                                                        -chempot_vs_gamma(ref_delu, chempot_range, miller_index=(), delu_dict=None, delu_default=0, JPERM2=False, show_unstable=False, ylim=None, plt=None, no_clean=False, no_doped=False, use_entry_labels=False, no_label=False)[source]
                                                        +chempot_vs_gamma(ref_delu, chempot_range, miller_index=(), delu_dict=None, delu_default=0, JPERM2=False, show_unstable=False, ylim=None, plt=None, no_clean=False, no_doped=False, use_entry_labels=False, no_label=False)[source]
                                                        Plots the surface energy as a function of chemical potential.

                                                        Each facet will be associated with its own distinct colors. Dashed lines will represent stoichiometries different from that @@ -14999,7 +14993,7 @@

                                                        Submodules
                                                        -chempot_vs_gamma_plot_one(ax: Axes, entry: SlabEntry, ref_delu: Symbol, chempot_range: list[float], delu_dict: dict[Symbol, float] | None = None, delu_default: float = 0, label: str = '', JPERM2: bool = False) → Axes[source]
                                                        +chempot_vs_gamma_plot_one(ax: Axes, entry: SlabEntry, ref_delu: Symbol, chempot_range: list[float], delu_dict: dict[Symbol, float] | None = None, delu_default: float = 0, label: str = '', JPERM2: bool = False) → Axes[source]

                                                        Helper function to help plot the surface energy of a single SlabEntry as a function of chemical potential.

                                                        @@ -15029,7 +15023,7 @@

                                                        Submodules
                                                        -color_palette_dict(alpha=0.35)[source]
                                                        +color_palette_dict(alpha=0.35)[source]

                                                        Helper function to assign each facet a unique color using a dictionary.

                                                        Parameters:
                                                        @@ -15046,7 +15040,7 @@

                                                        Submodules
                                                        -get_stable_entry_at_u(miller_index, delu_dict=None, delu_default=0, no_doped=False, no_clean=False) → tuple[SlabEntry, float][source]
                                                        +get_stable_entry_at_u(miller_index, delu_dict=None, delu_default=0, no_doped=False, no_clean=False) → tuple[SlabEntry, float][source]
                                                        Get the entry corresponding to the most stable slab for a particular

                                                        facet at a specific chempot. We assume that surface energy is constant so all free variables must be set with delu_dict, otherwise they are @@ -15076,7 +15070,7 @@

                                                        Submodules
                                                        -get_surface_equilibrium(slab_entries, delu_dict=None)[source]
                                                        +get_surface_equilibrium(slab_entries, delu_dict=None)[source]
                                                        Takes in a list of SlabEntries and calculates the chemical potentials

                                                        at which all slabs in the list coexists simultaneously. Useful for building surface phase diagrams. Note that to solve for x equations @@ -15108,7 +15102,7 @@

                                                        Submodules
                                                        -monolayer_vs_BE(plot_eads=False)[source]
                                                        +monolayer_vs_BE(plot_eads=False)[source]
                                                        Plots the binding energy as a function of monolayers (ML), i.e.

                                                        the fractional area adsorbate density for all facets. For each facet at a specific monolayer, only plot the lowest binding energy.

                                                        @@ -15130,7 +15124,7 @@

                                                        Submodules
                                                        -set_all_variables(delu_dict, delu_default)[source]
                                                        +set_all_variables(delu_dict, delu_default)[source]
                                                        Set all chemical potential values and returns a dictionary where

                                                        the key is a sympy Symbol and the value is a float (chempot).

                                                        @@ -15153,7 +15147,7 @@

                                                        Submodules
                                                        -stable_u_range_dict(chempot_range, ref_delu, no_doped=True, no_clean=False, delu_dict=None, miller_index=(), dmu_at_0=False, return_se_dict=False)[source]
                                                        +stable_u_range_dict(chempot_range, ref_delu, no_doped=True, no_clean=False, delu_dict=None, miller_index=(), dmu_at_0=False, return_se_dict=False)[source]

                                                        Creates a dictionary where each entry is a key pointing to a chemical potential range where the surface of that entry is stable. Does so by enumerating through all possible solutions (intersect) @@ -15189,7 +15183,7 @@

                                                        Submodules
                                                        -surface_chempot_range_map(elements, miller_index, ranges, incr=50, no_doped=False, no_clean=False, delu_dict=None, ax=None, annotate=True, show_unphysical_only=False, fontsize=10) → Axes[source]
                                                        +surface_chempot_range_map(elements, miller_index, ranges, incr=50, no_doped=False, no_clean=False, delu_dict=None, ax=None, annotate=True, show_unphysical_only=False, fontsize=10) → Axes[source]
                                                        Adapted from the get_chempot_range_map() method in the PhaseDiagram

                                                        class. Plot the chemical potential range map based on surface energy stability. Currently works only for 2-component PDs. At @@ -15229,7 +15223,7 @@

                                                        Submodules
                                                        -wulff_from_chempot(delu_dict=None, delu_default=0, symprec=1e-05, no_clean=False, no_doped=False) → WulffShape[source]
                                                        +wulff_from_chempot(delu_dict=None, delu_default=0, symprec=1e-05, no_clean=False, no_doped=False) → WulffShape[source]

                                                        Method to get the Wulff shape at a specific chemical potential.

                                                        Parameters:
                                                        @@ -15256,13 +15250,13 @@

                                                        Submodules
                                                        -class WorkFunctionAnalyzer(structure: Structure, locpot_along_c, efermi, shift=0, blength=3.5)[source]
                                                        +class WorkFunctionAnalyzer(structure: Structure, locpot_along_c, efermi, shift=0, blength=3.5)[source]

                                                        Bases: object

                                                        A class used for calculating the work function from a slab model and visualizing the behavior of the local potential along the slab.

                                                        -efermi[source]
                                                        +efermi[source]

                                                        The Fermi energy.

                                                        Type:
                                                        @@ -15273,7 +15267,7 @@

                                                        Submodules
                                                        -locpot_along_c[source]
                                                        +locpot_along_c[source]

                                                        Local potential in eV along points along the c axis.

                                                        Type:
                                                        @@ -15284,7 +15278,7 @@

                                                        Submodules
                                                        -vacuum_locpot[source]
                                                        +vacuum_locpot[source]

                                                        The maximum local potential along the c direction for the slab model, i.e. the potential at the vacuum.

                                                        @@ -15296,7 +15290,7 @@

                                                        Submodules
                                                        -work_function[source]
                                                        +work_function[source]

                                                        The minimum energy needed to move an electron from the surface to infinity. Defined as the difference between the potential at the vacuum and the Fermi energy.

                                                        @@ -15308,7 +15302,7 @@

                                                        Submodules
                                                        -slab[source]
                                                        +slab[source]

                                                        The slab structure model.

                                                        Type:
                                                        @@ -15319,7 +15313,7 @@

                                                        Submodules
                                                        -along_c[source]
                                                        +along_c[source]

                                                        Points along the c direction with same increments as the locpot in the c axis.

                                                        Type:
                                                        @@ -15330,7 +15324,7 @@

                                                        Submodules
                                                        -ave_locpot[source]
                                                        +ave_locpot[source]

                                                        Mean of the minimum and maximum (vacuum) locpot along c.

                                                        Type:
                                                        @@ -15341,7 +15335,7 @@

                                                        Submodules
                                                        -sorted_sites[source]
                                                        +sorted_sites[source]

                                                        List of sites from the slab sorted along the c direction.

                                                        Type:
                                                        @@ -15352,7 +15346,7 @@

                                                        Submodules
                                                        -ave_bulk_p[source]
                                                        +ave_bulk_p[source]

                                                        The average locpot of the slab region along the c direction.

                                                        Type:
                                                        @@ -15378,7 +15372,7 @@

                                                        Submodules
                                                        -classmethod from_files(poscar_filename, locpot_filename, outcar_filename, shift=0, blength=3.5) → Self[source]
                                                        +classmethod from_files(poscar_filename, locpot_filename, outcar_filename, shift=0, blength=3.5) → Self[source]

                                                        Initialize a WorkFunctionAnalyzer from POSCAR, LOCPOT, and OUTCAR files.

                                                        Parameters:
                                                        @@ -15402,7 +15396,7 @@

                                                        Submodules
                                                        -get_labels(plt, label_fontsize=10)[source]
                                                        +get_labels(plt, label_fontsize=10)[source]

                                                        Handles the optional labelling of the plot with relevant quantities.

                                                        Parameters:
                                                        @@ -15417,7 +15411,7 @@

                                                        Submodules
                                                        -get_locpot_along_slab_plot(label_energies=True, plt=None, label_fontsize=10)[source]
                                                        +get_locpot_along_slab_plot(label_energies=True, plt=None, label_fontsize=10)[source]
                                                        Get a plot of the local potential (eV) vs the

                                                        position along the c axis of the slab model (Ang).

                                                        @@ -15438,7 +15432,7 @@

                                                        Submodules
                                                        -is_converged(min_points_frac=0.015, tol: float = 0.0025)[source]
                                                        +is_converged(min_points_frac=0.015, tol: float = 0.0025)[source]
                                                        A well converged work function should have a flat electrostatic

                                                        potential within some distance (min_point) about where the peak electrostatic potential is found along the c direction of the @@ -15463,7 +15457,7 @@

                                                        Submodules
                                                        -entry_dict_from_list(all_slab_entries) → dict[source]
                                                        +entry_dict_from_list(all_slab_entries) → dict[source]

                                                        Converts a list of SlabEntry to an appropriate dictionary. It is assumed that if there is no adsorbate, then it is a clean SlabEntry and that adsorbed SlabEntry has the clean_entry parameter set.

                                                        @@ -15487,7 +15481,7 @@

                                                        Submodules
                                                        -sub_chempots(gamma_dict, chempots)[source]
                                                        +sub_chempots(gamma_dict, chempots)[source]
                                                        Uses dot product of numpy array to sub chemical potentials

                                                        into the surface grand potential. This is much faster than using the subs function in sympy.

                                                        @@ -15514,7 +15508,7 @@

                                                        Submodules
                                                        -class ThermoData(data_type, cpdname, phaseinfo, formula, value, ref='', method='', temp_range=(298, 298), uncertainty=None)[source]
                                                        +class ThermoData(data_type, cpdname, phaseinfo, formula, value, ref='', method='', temp_range=(298, 298), uncertainty=None)[source]

                                                        Bases: object

                                                        Container for experimental thermo-chemical data.

                                                        @@ -15542,13 +15536,13 @@

                                                        Submodules
                                                        -as_dict()[source]
                                                        +as_dict()[source]

                                                        Get MSONable dict.

                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                        +classmethod from_dict(dct: dict) → Self[source]
                                                        Parameters:

                                                        dct (dict) – Dict representation.

                                                        @@ -15570,7 +15564,7 @@

                                                        Submodules
                                                        -class NEBAnalysis(r, energies, forces, structures, spline_options=None)[source]
                                                        +class NEBAnalysis(r, energies, forces, structures, spline_options=None)[source]

                                                        Bases: MSONable

                                                        An NEBAnalysis class.

                                                        Initialize an NEBAnalysis from the cumulative root mean squared distances @@ -15592,7 +15586,7 @@

                                                        Submodules
                                                        -as_dict()[source]
                                                        +as_dict()[source]

                                                        Dict representation of NEBAnalysis.

                                                        Returns:
                                                        @@ -15603,7 +15597,7 @@

                                                        Submodules
                                                        -classmethod from_dir(root_dir, relaxation_dirs=None, **kwargs) → Self[source]
                                                        +classmethod from_dir(root_dir, relaxation_dirs=None, **kwargs) → Self[source]

                                                        Initialize a NEBAnalysis object from a directory of a NEB run. Note that OUTCARs must be present in all image directories. For the terminal OUTCARs from relaxation calculations, you can specify the @@ -15644,7 +15638,7 @@

                                                        Submodules
                                                        -classmethod from_outcars(outcars, structures, **kwargs) → Self[source]
                                                        +classmethod from_outcars(outcars, structures, **kwargs) → Self[source]

                                                        Initialize an NEBAnalysis from Outcar and Structure objects. Use the static constructors, e.g. from_dir instead if you prefer to have these automatically generated from a directory of NEB @@ -15666,7 +15660,7 @@

                                                        Submodules
                                                        -get_extrema(normalize_rxn_coordinate=True)[source]
                                                        +get_extrema(normalize_rxn_coordinate=True)[source]

                                                        Get the positions of the extrema along the MEP. Both local minimums and maximums are returned.

                                                        @@ -15685,7 +15679,7 @@

                                                        Submodules
                                                        -get_plot(normalize_rxn_coordinate: bool = True, label_barrier: bool = True) → Axes[source]
                                                        +get_plot(normalize_rxn_coordinate: bool = True, label_barrier: bool = True) → Axes[source]

                                                        Get an NEB plot. Uses Henkelman’s approach of spline fitting each section of the reaction path based on tangent force and energies.

                                                        @@ -15707,7 +15701,7 @@

                                                        Submodules
                                                        -setup_spline(spline_options=None)[source]
                                                        +setup_spline(spline_options=None)[source]

                                                        Setup of the options for the spline interpolation.

                                                        Parameters:
                                                        @@ -15722,7 +15716,7 @@

                                                        Submodules
                                                        -combine_neb_plots(neb_analyses, arranged_neb_analyses=False, reverse_plot=False)[source]
                                                        +combine_neb_plots(neb_analyses, arranged_neb_analyses=False, reverse_plot=False)[source]

                                                        neb_analyses: a list of NEBAnalysis objects.

                                                        arranged_neb_analyses: The code connects two end points with the smallest-energy difference. If all end points have very close energies, it’s @@ -15756,7 +15750,7 @@

                                                        Submodules
                                                        -class WulffFacet(normal, e_surf, normal_pt, dual_pt, index, m_ind_orig, miller)[source]
                                                        +class WulffFacet(normal, e_surf, normal_pt, dual_pt, index, m_ind_orig, miller)[source]

                                                        Bases: object

                                                        Helper container for each Wulff plane.

                                                        @@ -15776,7 +15770,7 @@

                                                        Submodules
                                                        -class WulffShape(lattice: Lattice, miller_list, e_surf_list, symprec=1e-05)[source]
                                                        +class WulffShape(lattice: Lattice, miller_list, e_surf_list, symprec=1e-05)[source]

                                                        Bases: object

                                                        Generate Wulff Shape from list of miller index and surface energies, with given conventional unit cell. @@ -15794,7 +15788,7 @@

                                                        Submodules
                                                        -debug[source]
                                                        +debug[source]

                                                        Whether to print debug information.

                                                        Type:
                                                        @@ -15805,7 +15799,7 @@

                                                        Submodules
                                                        -alpha[source]
                                                        +alpha[source]

                                                        Transparency of the Wulff shape.

                                                        Type:
                                                        @@ -15816,7 +15810,7 @@

                                                        Submodules
                                                        -color_set[source]
                                                        +color_set[source]

                                                        colors to use for facets.

                                                        Type:
                                                        @@ -15827,7 +15821,7 @@

                                                        Submodules
                                                        -grid_off[source]
                                                        +grid_off[source]

                                                        Whether to turn off the grid.

                                                        Type:
                                                        @@ -15838,7 +15832,7 @@

                                                        Submodules
                                                        -axis_off[source]
                                                        +axis_off[source]

                                                        Whether to turn off the axis.

                                                        Type:
                                                        @@ -15849,7 +15843,7 @@

                                                        Submodules
                                                        -show_area[source]
                                                        +show_area[source]

                                                        Whether to show the area of each facet.

                                                        Type:
                                                        @@ -15860,7 +15854,7 @@

                                                        Submodules
                                                        -off_color[source]
                                                        +off_color[source]

                                                        Color of facets not on the Wulff shape.

                                                        Type:
                                                        @@ -15871,7 +15865,7 @@

                                                        Submodules
                                                        -structure[source]
                                                        +structure[source]

                                                        Input conventional unit cell (with H) from lattice.

                                                        Type:
                                                        @@ -15882,7 +15876,7 @@

                                                        Submodules
                                                        -miller_list[source]
                                                        +miller_list[source]

                                                        input Miller indices, for hcp in the form of hkil.

                                                        Type:
                                                        @@ -15893,7 +15887,7 @@

                                                        Submodules
                                                        -hkl_list[source]
                                                        +hkl_list[source]

                                                        Modified Miller indices in the same order as input_miller.

                                                        Type:
                                                        @@ -15904,7 +15898,7 @@

                                                        Submodules
                                                        -e_surf_list[source]
                                                        +e_surf_list[source]

                                                        input surface energies in the same order as input_miller.

                                                        Type:
                                                        @@ -15915,7 +15909,7 @@

                                                        Submodules
                                                        -lattice[source]
                                                        +lattice[source]

                                                        Input lattice for the conventional unit cell.

                                                        Type:
                                                        @@ -15926,7 +15920,7 @@

                                                        Submodules
                                                        -facets[source]
                                                        +facets[source]

                                                        WulffFacet objects considering symmetry.

                                                        Type:
                                                        @@ -15937,7 +15931,7 @@

                                                        Submodules
                                                        -dual_cv_simp[source]
                                                        +dual_cv_simp[source]

                                                        Simplices from the dual convex hull (dual_pt).

                                                        Type:
                                                        @@ -15948,7 +15942,7 @@

                                                        Submodules
                                                        -wulff_pt_list[source]
                                                        +wulff_pt_list[source]

                                                        Wulff points.

                                                        Type:
                                                        @@ -15959,7 +15953,7 @@

                                                        Submodules
                                                        -wulff_cv_simp[source]
                                                        +wulff_cv_simp[source]

                                                        Simplices from the convex hull of wulff_pt_list.

                                                        Type:
                                                        @@ -15970,7 +15964,7 @@

                                                        Submodules
                                                        -on_wulff[source]
                                                        +on_wulff[source]

                                                        List for all input_miller, True if on the Wulff shape.

                                                        Type:
                                                        @@ -15981,7 +15975,7 @@

                                                        Submodules
                                                        -color_area[source]
                                                        +color_area[source]

                                                        List for all input_miller, total area on the Wulff shape, off_wulff = 0.

                                                        Type:
                                                        @@ -15992,7 +15986,7 @@

                                                        Submodules
                                                        -miller_area[source]
                                                        +miller_area[source]

                                                        Dictionary of Miller indices and their corresponding areas.

                                                        Type:
                                                        @@ -16013,21 +16007,21 @@

                                                        Submodules
                                                        -property anisotropy: float[source]
                                                        +property anisotropy: float[source]

                                                        Returns: float: Coefficient of Variation from weighted surface energy. The ideal sphere is 0.

                                                        -property area_fraction_dict: dict[tuple, float][source]
                                                        +property area_fraction_dict: dict[tuple, float][source]

                                                        Returns: dict: {hkl: area_hkl/total area on wulff}.

                                                        -property effective_radius: float[source]
                                                        +property effective_radius: float[source]

                                                        Radius of the WulffShape (in Angstroms) when the WulffShape is approximated as a sphere.

                                                        Returns:
                                                        @@ -16041,13 +16035,13 @@

                                                        Submodules
                                                        -get_line_in_facet(facet)[source]
                                                        +get_line_in_facet(facet)[source]

                                                        Get the sorted pts in a facet used to draw a line.

                                                        -get_plot(color_set='PuBu', grid_off=True, axis_off=True, show_area=False, alpha=1, off_color='red', direction=None, bar_pos=(0.75, 0.15, 0.05, 0.65), bar_on=False, units_in_JPERM2=True, legend_on=True, aspect_ratio=(8, 8), custom_colors=None)[source]
                                                        +get_plot(color_set='PuBu', grid_off=True, axis_off=True, show_area=False, alpha=1, off_color='red', direction=None, bar_pos=(0.75, 0.15, 0.05, 0.65), bar_on=False, units_in_JPERM2=True, legend_on=True, aspect_ratio=(8, 8), custom_colors=None)[source]

                                                        Get the Wulff shape plot.

                                                        Parameters:
                                                        @@ -16093,7 +16087,7 @@

                                                        Submodules
                                                        -get_plotly(color_set='PuBu', off_color='red', alpha=1, custom_colors=None, units_in_JPERM2=True)[source]
                                                        +get_plotly(color_set='PuBu', off_color='red', alpha=1, custom_colors=None, units_in_JPERM2=True)[source]

                                                        Get the Wulff shape as a plotly Figure object.

                                                        Parameters:
                                                        @@ -16128,7 +16122,7 @@

                                                        Submodules
                                                        -property miller_area_dict: dict[tuple, float][source]
                                                        +property miller_area_dict: dict[tuple, float][source]

                                                        area_hkl on wulff}.

                                                        Type:
                                                        @@ -16139,7 +16133,7 @@

                                                        Submodules
                                                        -property miller_energy_dict: dict[tuple, float][source]
                                                        +property miller_energy_dict: dict[tuple, float][source]

                                                        surface energy_hkl}.

                                                        Type:
                                                        @@ -16150,7 +16144,7 @@

                                                        Submodules
                                                        -property shape_factor: float[source]
                                                        +property shape_factor: float[source]

                                                        Determine the critical nucleus size. A large shape factor indicates great anisotropy. See Ballufi, R. W., Allen, S. M. & Carter, W. C. Kinetics

                                                        @@ -16169,7 +16163,7 @@

                                                        Submodules
                                                        -show(*args, **kwargs)[source]
                                                        +show(*args, **kwargs)[source]

                                                        Show the Wulff plot.

                                                        Parameters:
                                                        @@ -16183,27 +16177,27 @@

                                                        Submodules
                                                        -property surface_area: float[source]
                                                        +property surface_area: float[source]

                                                        Total surface area of Wulff shape.

                                                        -property tot_corner_sites[source]
                                                        +property tot_corner_sites[source]

                                                        The number of vertices in the convex hull. Useful for identifying catalytically active sites.

                                                        -property tot_edges[source]
                                                        +property tot_edges[source]

                                                        The number of edges in the convex hull. Useful for identifying catalytically active sites.

                                                        -property total_surface_energy: float[source]
                                                        +property total_surface_energy: float[source]

                                                        Total surface energy of the Wulff shape.

                                                        Returns:
                                                        @@ -16217,13 +16211,13 @@

                                                        Submodules
                                                        -property volume: float[source]
                                                        +property volume: float[source]

                                                        Volume of the Wulff shape.

                                                        -property weighted_surface_energy: float[source]
                                                        +property weighted_surface_energy: float[source]

                                                        Returns: sum(surface_energy_hkl * area_hkl)/ sum(area_hkl).

                                                        @@ -16232,7 +16226,7 @@

                                                        Submodules
                                                        -get_tri_area(pts)[source]
                                                        +get_tri_area(pts)[source]

                                                        Given a list of coords for 3 points, Compute the area of this triangle.

                                                        @@ -16244,7 +16238,7 @@

                                                        Submodules
                                                        -hkl_tuple_to_str(hkl)[source]
                                                        +hkl_tuple_to_str(hkl)[source]

                                                        Prepare for display on plots “(hkl)” for surfaces.

                                                        Parameters:
                                                        @@ -16273,7 +16267,7 @@

                                                        Submodules
                                                        -class XPS(x: NDArray, y: NDArray, *args, **kwargs)[source]
                                                        +class XPS(x: NDArray, y: NDArray, *args, **kwargs)[source]

                                                        Bases: Spectrum

                                                        An X-ray photoelectron spectra.

                                                        @@ -16292,17 +16286,17 @@

                                                        Submodules
                                                        -XLABEL = 'Binding Energy (eV)'[source]
                                                        +XLABEL = 'Binding Energy (eV)'[source]

                                                        -YLABEL = 'Intensity'[source]
                                                        +YLABEL = 'Intensity'[source]
                                                        -classmethod from_dos(dos: CompleteDos) → Self[source]
                                                        +classmethod from_dos(dos: CompleteDos) → Self[source]
                                                        Parameters:
                                                        -film_transformation: list[source]
                                                        +film_transformation: list[source]
                                                        -film_vectors: list[source]
                                                        +film_vectors: list[source]
                                                        -property match_area[source]
                                                        +property match_area[source]

                                                        The area of the match between the substrate and film super lattice vectors.

                                                        -property match_transformation[source]
                                                        +property match_transformation[source]

                                                        The transformation matrix to convert the film super lattice vectors to the substrate.

                                                        -substrate_sl_vectors: list[source]
                                                        +substrate_sl_vectors: list[source]
                                                        -substrate_transformation: list[source]
                                                        +substrate_transformation: list[source]
                                                        -substrate_vectors: list[source]
                                                        +substrate_vectors: list[source]
                                                        -fast_norm(a)[source]
                                                        +fast_norm(a)[source]

                                                        Much faster variant of numpy linalg norm.

                                                        -gen_sl_transform_matrices(area_multiple)[source]
                                                        +gen_sl_transform_matrices(area_multiple)[source]

                                                        Generates the transformation matrices that convert a set of 2D vectors into a super lattice of integer area multiple as proven in Cassels:

                                                        @@ -514,13 +509,13 @@

                                                        Submodules
                                                        -get_factors(n)[source]
                                                        +get_factors(n)[source]

                                                        Generate all factors of n.

                                                        -is_same_vectors(vec_set1, vec_set2, bidirectional=False, max_length_tol=0.03, max_angle_tol=0.01) → bool[source]
                                                        +is_same_vectors(vec_set1, vec_set2, bidirectional=False, max_length_tol=0.03, max_angle_tol=0.01) → bool[source]

                                                        Determine if two sets of vectors are the same within length and angle tolerances :param vec_set1: an array of two vectors @@ -531,14 +526,14 @@

                                                        Submodules
                                                        -reduce_vectors(a, b)[source]
                                                        +reduce_vectors(a, b)[source]

                                                        Generate independent and unique basis vectors based on the methodology of Zur and McGill.

                                                        -rel_angle(vec_set1, vec_set2)[source]
                                                        +rel_angle(vec_set1, vec_set2)[source]

                                                        Calculate the relative angle between two vector sets.

                                                        Parameters:
                                                        @@ -552,19 +547,19 @@

                                                        Submodules
                                                        -rel_strain(vec1, vec2)[source]
                                                        +rel_strain(vec1, vec2)[source]

                                                        Calculate relative strain between two vectors.

                                                        -vec_angle(a, b)[source]
                                                        +vec_angle(a, b)[source]

                                                        Calculate angle between two vectors.

                                                        -vec_area(a, b)[source]
                                                        +vec_area(a, b)[source]

                                                        Area of lattice plane defined by two vectors.

                                                        diff --git a/docs/pymatgen.analysis.magnetism.html b/docs/pymatgen.analysis.magnetism.html index d8a58b3d225..f29c317e35d 100644 --- a/docs/pymatgen.analysis.magnetism.html +++ b/docs/pymatgen.analysis.magnetism.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.magnetism package — pymatgen 2025.1.23 documentation + pymatgen.analysis.magnetism package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                        - 2025.1.23 -
                                                        @@ -181,7 +176,7 @@

                                                        Submodules
                                                        -class CollinearMagneticStructureAnalyzer(structure: Structure, overwrite_magmom_mode: str | OverwriteMagmomMode = OverwriteMagmomMode.none, round_magmoms: bool = False, detect_valences: bool = False, make_primitive: bool = True, default_magmoms: dict | None = None, set_net_positive: bool = True, threshold: float = 0, threshold_nonmag: float = 0.1, threshold_ordering: float = 1e-08)[source]
                                                        +class CollinearMagneticStructureAnalyzer(structure: Structure, overwrite_magmom_mode: str | OverwriteMagmomMode = OverwriteMagmomMode.none, round_magmoms: bool = False, detect_valences: bool = False, make_primitive: bool = True, default_magmoms: dict | None = None, set_net_positive: bool = True, threshold: float = 0, threshold_nonmag: float = 0.1, threshold_ordering: float = 1e-08)[source]

                                                        Bases: object

                                                        A class which provides a few helpful methods to analyze collinear magnetic structures.

                                                        @@ -242,7 +237,7 @@

                                                        Submodules
                                                        -get_exchange_group_info(symprec: float = 0.01, angle_tolerance: float = 5) → tuple[str, int][source]
                                                        +get_exchange_group_info(symprec: float = 0.01, angle_tolerance: float = 5) → tuple[str, int][source]

                                                        Get the information on the symmetry of the Hamiltonian describing the exchange energy of the system, taking into account relative direction of magnetic moments but not their @@ -254,19 +249,22 @@

                                                        Submodules
                                                        Parameters:
                                                          -

                                                        • symprec – same as SpacegroupAnalyzer (Default value = 1e-2)

                                                          • -

                                                        • angle_tolerance – same as SpacegroupAnalyzer (Default value = 5)

                                                          • +

                                                        • symprec (float) – same as SpacegroupAnalyzer (Default value = 1e-2)

                                                          • +

                                                        • angle_tolerance (float) – same as SpacegroupAnalyzer (Default value = 5)

                                                        Returns:

                                                        spacegroup_symbol, international_number

                                                        +
                                                        Return type:
                                                        +

                                                        tuple[str, int]

                                                        +

                                                        -get_ferromagnetic_structure(make_primitive: bool = True) → Structure[source]
                                                        +get_ferromagnetic_structure(make_primitive: bool = True) → Structure[source]

                                                        Get a Structure with all magnetic moments positive or zero.

                                                        @@ -282,7 +280,7 @@

                                                        Submodules
                                                        -get_nonmagnetic_structure(make_primitive: bool = True) → Structure[source]
                                                        +get_nonmagnetic_structure(make_primitive: bool = True) → Structure[source]

                                                        Get a Structure without magnetic moments defined.

                                                        Parameters:
                                                        @@ -297,7 +295,7 @@

                                                        Submodules
                                                        -get_structure_with_only_magnetic_atoms(make_primitive: bool = True) → Structure[source]
                                                        +get_structure_with_only_magnetic_atoms(make_primitive: bool = True) → Structure[source]

                                                        Get a Structure with only magnetic atoms present.

                                                        Parameters:
                                                        @@ -312,26 +310,26 @@

                                                        Submodules
                                                        -get_structure_with_spin() → Structure[source]
                                                        +get_structure_with_spin() → Structure[source]

                                                        Get a Structure with species decorated with spin values instead of using magmom site properties.

                                                        -property is_magnetic: bool[source]
                                                        -

                                                        Convenience property, returns True if any non-zero magmoms present.

                                                        +property is_magnetic: bool[source] +

                                                        True if any non-zero magmoms present.

                                                        -property magmoms: ndarray[source]
                                                        -

                                                        Convenience property, returns magmoms as a numpy array.

                                                        +property magmoms: NDArray[source] +

                                                        magmoms as a NumPy array.

                                                        -property magnetic_species_and_magmoms: dict[str, Any][source]
                                                        +property magnetic_species_and_magmoms: dict[str, Any][source]

                                                        A dict of magnetic species and the magnitude of their associated magmoms. Will return a list if there are multiple magmoms per species.

                                                        @@ -344,7 +342,7 @@

                                                        Submodules
                                                        -matches_ordering(other: Structure) → bool[source]
                                                        +matches_ordering(other: Structure) → bool[source]

                                                        Compares the magnetic orderings of one structure with another.

                                                        Parameters:
                                                        @@ -361,18 +359,18 @@

                                                        Submodules
                                                        -property number_of_magnetic_sites: int[source]
                                                        +property number_of_magnetic_sites: int[source]

                                                        Number of magnetic sites present in structure.

                                                        -number_of_unique_magnetic_sites(symprec: float = 0.001, angle_tolerance: float = 5) → int[source]
                                                        +number_of_unique_magnetic_sites(symprec: float = 0.001, angle_tolerance: float = 5) → int[source]
                                                        Parameters:
                                                          -

                                                        • symprec – same as in SpacegroupAnalyzer (Default value = 1e-3)

                                                          • -

                                                        • angle_tolerance – same as in SpacegroupAnalyzer (Default value = 5).

                                                          • +

                                                        • symprec (float) – same as in SpacegroupAnalyzer (Default value = 1e-3)

                                                          • +

                                                        • angle_tolerance (float) – same as in SpacegroupAnalyzer (Default value = 5).

                                                        Returns:
                                                        @@ -386,7 +384,7 @@

                                                        Submodules
                                                        -property ordering: Ordering[source]
                                                        +property ordering: Ordering[source]

                                                        Apply heuristics to return a magnetic ordering for a collinear magnetic structure. Result is not guaranteed to be correct, just a best guess. Tolerance for minimum total magnetization to be considered @@ -409,13 +407,13 @@

                                                        Submodules
                                                        -property types_of_magnetic_specie: tuple[Element | Species | DummySpecies, ...][source]
                                                        +property types_of_magnetic_specie: tuple[Element | Species | DummySpecies, ...][source]

                                                        Specie->Species rename. Used to maintain backwards compatibility.

                                                        -property types_of_magnetic_species: tuple[Element | Species | DummySpecies, ...][source]
                                                        +property types_of_magnetic_species: tuple[Element | Species | DummySpecies, ...][source]

                                                        Equivalent to Structure.types_of_specie but only returns magnetic species.

                                                        Returns:
                                                        @@ -431,18 +429,18 @@

                                                        Submodules
                                                        -class MagneticDeformation(deformation, type)[source]
                                                        +class MagneticDeformation(deformation, type)[source]

                                                        Bases: NamedTuple

                                                        Create new instance of MagneticDeformation(deformation, type)

                                                        -deformation: float[source]
                                                        +deformation: float[source]

                                                        Alias for field number 0

                                                        -type: str[source]
                                                        +type: str[source]

                                                        Alias for field number 1

                                                        @@ -450,7 +448,7 @@

                                                        Submodules
                                                        -class MagneticStructureEnumerator(structure: Structure, default_magmoms: dict[str, float] | None = None, strategies: list[str] | tuple[str, ...] = ('ferromagnetic', 'antiferromagnetic'), automatic: bool = True, truncate_by_symmetry: bool = True, transformation_kwargs: dict | None = None)[source]
                                                        +class MagneticStructureEnumerator(structure: Structure, default_magmoms: dict[str, float] | None = None, strategies: Sequence[str] = ('ferromagnetic', 'antiferromagnetic'), automatic: bool = True, truncate_by_symmetry: bool = True, transformation_kwargs: dict | None = None)[source]

                                                        Bases: object

                                                        Combines MagneticStructureAnalyzer and MagOrderingTransformation to automatically generate a set of transformations for a given structure @@ -463,18 +461,18 @@

                                                        Submodules
                                                        Parameters:

                                                        -class Ordering(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                        +class Ordering(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                        Bases: Enum

                                                        Enumeration defining possible magnetic orderings.

                                                        -AFM = 'AFM'[source]
                                                        +AFM = 'AFM'[source]
                                                        -FM = 'FM'[source]
                                                        +FM = 'FM'[source]
                                                        -FiM = 'FiM'[source]
                                                        +FiM = 'FiM'[source]
                                                        -NM = 'NM'[source]
                                                        +NM = 'NM'[source]
                                                        -Unknown = 'Unknown'[source]
                                                        +Unknown = 'Unknown'[source]
                                                        -class OverwriteMagmomMode(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                        +class OverwriteMagmomMode(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                        Bases: Enum

                                                        Enumeration defining different modes for analyzer.

                                                        -none = 'none'[source]
                                                        +none = 'none'[source]
                                                        -normalize = 'normalize'[source]
                                                        +normalize = 'normalize'[source]
                                                        -replace_all = 'replace_all'[source]
                                                        +replace_all = 'replace_all'[source]
                                                        -replace_all_if_undefined = 'replace_all_if_undefined'[source]
                                                        +replace_all_if_undefined = 'replace_all_if_undefined'[source]
                                                        -respect_sign = 'respect_sign'[source]
                                                        +respect_sign = 'respect_sign'[source]
                                                        -respect_zeros = 'respect_zeros'[source]
                                                        +respect_zeros = 'respect_zeros'[source]
                                                        -magnetic_deformation(structure_A: Structure, structure_B: Structure) → MagneticDeformation[source]
                                                        +magnetic_deformation(structure_A: Structure, structure_B: Structure) → MagneticDeformation[source]

                                                        Calculate ‘magnetic deformation proxy’, a measure of deformation (norm of finite strain) between ‘non-magnetic’ (non-spin-polarized) and ferromagnetic structures.

                                                        Adapted from Bocarsly et al. 2017, -doi: 10.1021/acs.chemmater.6b04729

                                                        +DOI: 10.1021/acs.chemmater.6b04729

                                                        Parameters:
                                                          @@ -587,12 +585,12 @@

                                                          Submodules
                                                          -class HeisenbergMapper(ordered_structures, energies, cutoff=0, tol: float = 0.02)[source]
                                                          +class HeisenbergMapper(ordered_structures, energies, cutoff=0, tol: float = 0.02)[source]

                                                          Bases: object

                                                          Compute exchange parameters from low energy magnetic orderings.

                                                          -strategy[source]
                                                          +strategy[source]

                                                          Class from pymatgen.analysis.local_env for constructing graphs.

                                                          Type:
                                                          @@ -603,7 +601,7 @@

                                                          Submodules
                                                          -sgraphs[source]
                                                          +sgraphs[source]

                                                          StructureGraph objects.

                                                          Type:
                                                          @@ -614,7 +612,7 @@

                                                          Submodules
                                                          -unique_site_ids[source]
                                                          +unique_site_ids[source]

                                                          Maps each site to its unique numerical identifier.

                                                          Type:
                                                          @@ -625,7 +623,7 @@

                                                          Submodules
                                                          -wyckoff_ids[source]
                                                          +wyckoff_ids[source]

                                                          Maps unique numerical identifier to wyckoff position.

                                                          Type:
                                                          @@ -636,7 +634,7 @@

                                                          Submodules
                                                          -nn_interactions[source]
                                                          +nn_interactions[source]

                                                          {i: j} pairs of NN interactions between unique sites.

                                                          Type:
                                                          @@ -647,7 +645,7 @@

                                                          Submodules
                                                          -dists[source]
                                                          +dists[source]

                                                          NN, NNN, and NNNN interaction distances

                                                          Type:
                                                          @@ -658,7 +656,7 @@

                                                          Submodules
                                                          -ex_mat[source]
                                                          +ex_mat[source]

                                                          Invertible Heisenberg Hamiltonian for each graph.

                                                          Type:
                                                          @@ -669,7 +667,7 @@

                                                          Submodules
                                                          -ex_params[source]
                                                          +ex_params[source]

                                                          Exchange parameter values (meV/atom)

                                                          Type:
                                                          @@ -702,7 +700,7 @@

                                                          Submodules
                                                          -estimate_exchange(fm_struct=None, afm_struct=None, fm_e=None, afm_e=None)[source]
                                                          +estimate_exchange(fm_struct=None, afm_struct=None, fm_e=None, afm_e=None)[source]

                                                          Estimate <J> for a structure based on low energy FM and AFM orderings.

                                                          Parameters:
                                                          @@ -724,7 +722,7 @@

                                                          Submodules
                                                          -get_exchange()[source]
                                                          +get_exchange()[source]

                                                          Take Heisenberg Hamiltonian and corresponding energy for each row and solve for the exchange parameters.

                                                          @@ -739,7 +737,7 @@

                                                          Submodules
                                                          -get_heisenberg_model()[source]
                                                          +get_heisenberg_model()[source]

                                                          Save results of mapping to a HeisenbergModel object.

                                                          Returns:
                                                          @@ -753,7 +751,7 @@

                                                          Submodules
                                                          -get_interaction_graph(filename=None)[source]
                                                          +get_interaction_graph(filename=None)[source]

                                                          Get a StructureGraph with edges and weights that correspond to exchange interactions and J_ij values, respectively.

                                                          @@ -771,7 +769,7 @@

                                                          Submodules
                                                          -get_low_energy_orderings()[source]
                                                          +get_low_energy_orderings()[source]

                                                          Find lowest energy FM and AFM orderings to compute E_AFM - E_FM.

                                                          Returns:
                                                          @@ -788,7 +786,7 @@

                                                          Submodules
                                                          -get_mft_temperature(j_avg)[source]
                                                          +get_mft_temperature(j_avg)[source]

                                                          Crude mean field estimate of critical temperature based on <J> for one sublattice, or solving the coupled equations for a multi-sublattice material.

                                                          @@ -809,7 +807,7 @@

                                                          Submodules
                                                          -class HeisenbergModel(formula=None, structures=None, energies=None, cutoff=None, tol=None, sgraphs=None, unique_site_ids=None, wyckoff_ids=None, nn_interactions=None, dists=None, ex_mat=None, ex_params=None, javg=None, igraph=None)[source]
                                                          +class HeisenbergModel(formula=None, structures=None, energies=None, cutoff=None, tol=None, sgraphs=None, unique_site_ids=None, wyckoff_ids=None, nn_interactions=None, dists=None, ex_mat=None, ex_params=None, javg=None, igraph=None)[source]

                                                          Bases: MSONable

                                                          Store a Heisenberg model fit to low-energy magnetic orderings. Intended to be generated by HeisenbergMapper.get_heisenberg_model().

                                                          @@ -839,13 +837,13 @@

                                                          Submodules
                                                          -as_dict()[source]
                                                          +as_dict()[source]

                                                          Because some dicts have tuple keys, some sanitization is required for JSON compatibility.

                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                          +classmethod from_dict(dct: dict) → Self[source]

                                                          Create a HeisenbergModel from a dict.

                                                          @@ -853,7 +851,7 @@

                                                          Submodules
                                                          -class HeisenbergScreener(structures, energies, screen=False)[source]
                                                          +class HeisenbergScreener(structures, energies, screen=False)[source]

                                                          Bases: object

                                                          Clean and screen magnetic orderings.

                                                          Pre-processes magnetic orderings and energies for HeisenbergMapper. @@ -869,7 +867,7 @@

                                                          Submodules
                                                          -screened_structures[source]
                                                          +screened_structures[source]

                                                          Sorted structures.

                                                          Type:
                                                          @@ -880,7 +878,7 @@

                                                          Submodules
                                                          -screened_energies[source]
                                                          +screened_energies[source]

                                                          Sorted energies.

                                                          Type:
                                                          @@ -897,7 +895,7 @@

                                                          Submodules
                                                          -class JahnTellerAnalyzer[source]
                                                          +class JahnTellerAnalyzer[source]

                                                          Bases: object

                                                          Will attempt to classify if structure may be Jahn-Teller active. Class currently uses datafile of hard-coded common Jahn-Teller @@ -908,7 +906,7 @@

                                                          Submodules
                                                          -get_analysis(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → dict[source]
                                                          +get_analysis(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → dict[source]

                                                          Convenience method, uses get_analysis_and_structure method.

                                                          Obtain an analysis of a given structure and if it may be Jahn-Teller active or not. This is a heuristic, and may give false positives and @@ -936,7 +934,7 @@

                                                          Submodules
                                                          -get_analysis_and_structure(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → tuple[dict, Structure][source]
                                                          +get_analysis_and_structure(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → tuple[dict, Structure][source]

                                                          Obtain an analysis of a given structure and if it may be Jahn-Teller active or not. This is a heuristic, and may give false positives and false negatives (false positives are preferred).

                                                          @@ -963,7 +961,7 @@

                                                          Submodules
                                                          -get_magnitude_of_effect_from_species(species: str | Species, spin_state: str, motif: str) → str[source]
                                                          +get_magnitude_of_effect_from_species(species: str | Species, spin_state: str, motif: str) → str[source]

                                                          Get magnitude of Jahn-Teller effect from provided species, spin state and motif.

                                                          Parameters:
                                                          @@ -984,7 +982,7 @@

                                                          Submodules
                                                          -static get_magnitude_of_effect_from_spin_config(motif: str, spin_config: dict[str, float]) → str[source]
                                                          +static get_magnitude_of_effect_from_spin_config(motif: str, spin_config: dict[str, float]) → str[source]

                                                          Roughly, the magnitude of Jahn-Teller distortion will be: * in octahedral environments, strong if e_g orbitals unevenly occupied but weak if t_2g orbitals unevenly @@ -1008,7 +1006,7 @@

                                                          Submodules
                                                          -is_jahn_teller_active(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → bool[source]
                                                          +is_jahn_teller_active(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → bool[source]

                                                          Convenience method, uses get_analysis_and_structure method. Check if a given structure and if it may be Jahn-Teller active or not. This is a heuristic, and may give false positives and @@ -1038,7 +1036,7 @@

                                                          Submodules
                                                          -static mu_so(species: str | Species, motif: Literal['oct', 'tet'], spin_state: Literal['high', 'low']) → float | None[source]
                                                          +static mu_so(species: str | Species, motif: Literal['oct', 'tet'], spin_state: Literal['high', 'low']) → float | None[source]

                                                          Calculate the spin-only magnetic moment for a given species. Only supports transition metals.

                                                          Parameters:
                                                          @@ -1063,7 +1061,7 @@

                                                          Submodules
                                                          -tag_structure(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → Structure[source]
                                                          +tag_structure(structure: Structure, calculate_valences: bool = True, guesstimate_spin: bool = False, op_threshold: float = 0.1) → Structure[source]

                                                          Convenience method, uses get_analysis_and_structure method. Add a “possible_jt_active” site property on Structure.

                                                          diff --git a/docs/pymatgen.analysis.solar.html b/docs/pymatgen.analysis.solar.html index d908ea46421..c47e4dbadcd 100644 --- a/docs/pymatgen.analysis.solar.html +++ b/docs/pymatgen.analysis.solar.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.solar package — pymatgen 2025.1.23 documentation + pymatgen.analysis.solar package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                          - 2025.1.23 -
                                                          @@ -107,7 +102,7 @@

                                                          Submodules
                                                          -absorption_coefficient(dielectric)[source]
                                                          +absorption_coefficient(dielectric)[source]

                                                          Calculate the optical absorption coefficient from an input set of pymatgen vasprun dielectric constant data.

                                                          @@ -129,19 +124,19 @@

                                                          Submodules
                                                          -get_dir_indir_gap(run='')[source]
                                                          +get_dir_indir_gap(run='')[source]

                                                          Get direct and indirect bandgaps for a vasprun.xml.

                                                          -optics(path='')[source]
                                                          +optics(path='')[source]

                                                          Helper function to calculate optical absorption coefficient.

                                                          -parse_dielectric_data(data)[source]
                                                          +parse_dielectric_data(data)[source]

                                                          Convert a set of 2D vasprun formatted dielectric data to the eigenvalues of each corresponding 3x3 symmetric numpy matrices.

                                                          @@ -164,7 +159,7 @@

                                                          Submodules
                                                          -slme(material_energy_for_absorbance_data, material_absorbance_data, material_direct_allowed_gap, material_indirect_gap, thickness=5e-05, temperature=293.15, absorbance_in_inverse_centimeters=False, cut_off_absorbance_below_direct_allowed_gap=True, plot_current_voltage=False)[source]
                                                          +slme(material_energy_for_absorbance_data, material_absorbance_data, material_direct_allowed_gap, material_indirect_gap, thickness=5e-05, temperature=293.15, absorbance_in_inverse_centimeters=False, cut_off_absorbance_below_direct_allowed_gap=True, plot_current_voltage=False)[source]

                                                          Calculate the SLME.

                                                          Parameters:
                                                          @@ -188,7 +183,7 @@

                                                          Submodules
                                                          -to_matrix(xx, yy, zz, xy, yz, xz)[source]
                                                          +to_matrix(xx, yy, zz, xy, yz, xz)[source]

                                                          Convert a list of matrix components to a symmetric 3x3 matrix. Inputs should be in the order xx, yy, zz, xy, yz, xz.

                                                          diff --git a/docs/pymatgen.analysis.structure_prediction.html b/docs/pymatgen.analysis.structure_prediction.html index 5d51922edb1..8cd47314e56 100644 --- a/docs/pymatgen.analysis.structure_prediction.html +++ b/docs/pymatgen.analysis.structure_prediction.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.structure_prediction package — pymatgen 2025.1.23 documentation + pymatgen.analysis.structure_prediction package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                          - 2025.1.23 -
                                                          @@ -140,7 +135,7 @@

                                                          Submodules
                                                          -get_dopants_from_shannon_radii(bonded_structure, num_dopants=5, match_oxi_sign=False)[source]
                                                          +get_dopants_from_shannon_radii(bonded_structure, num_dopants=5, match_oxi_sign=False)[source]

                                                          Get dopant suggestions based on Shannon radii differences.

                                                          Parameters:
                                                          @@ -177,7 +172,7 @@

                                                          Submodules
                                                          -get_dopants_from_substitution_probabilities(structure, num_dopants=5, threshold=0.001, match_oxi_sign=False) → dict[source]
                                                          +get_dopants_from_substitution_probabilities(structure, num_dopants=5, threshold=0.001, match_oxi_sign=False) → dict[source]

                                                          Get dopant suggestions based on substitution probabilities.

                                                          Parameters:
                                                          @@ -218,7 +213,7 @@

                                                          Submodules
                                                          -class SubstitutionPredictor(lambda_table=None, alpha=-5, threshold=0.001)[source]
                                                          +class SubstitutionPredictor(lambda_table=None, alpha=-5, threshold=0.001)[source]

                                                          Bases: object

                                                          Predicts likely substitutions either to or from a given composition or species list using the SubstitutionProbability.

                                                          @@ -233,7 +228,7 @@

                                                          Submodules
                                                          -composition_prediction(composition, to_this_composition=True)[source]
                                                          +composition_prediction(composition, to_this_composition=True)[source]

                                                          Get charged balanced substitutions from a starting or ending composition.

                                                          @@ -257,7 +252,7 @@

                                                          Submodules
                                                          -list_prediction(species, to_this_composition=True)[source]
                                                          +list_prediction(species, to_this_composition=True)[source]
                                                          Parameters:
                                                          -cond_prob(s1, s2)[source]
                                                          +cond_prob(s1, s2)[source]

                                                          Conditional probability of substituting s1 for s2.

                                                          Parameters:
                                                          @@ -324,7 +319,7 @@

                                                          Submodules
                                                          -cond_prob_list(l1, l2)[source]
                                                          +cond_prob_list(l1, l2)[source]

                                                          Find the probabilities of 2 lists. These should include ALL species. This is the probability conditional on l2.

                                                          @@ -343,7 +338,7 @@

                                                          Submodules
                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                          +classmethod from_dict(dct: dict) → Self[source]
                                                          Parameters:

                                                          dct (dict) – Dict representation.

                                                          @@ -356,7 +351,7 @@

                                                          Submodules
                                                          -get_lambda(s1, s2)[source]
                                                          +get_lambda(s1, s2)[source]
                                                          Parameters:
                                                            @@ -372,7 +367,7 @@

                                                            Submodules
                                                            -get_px(sp: SpeciesLike) → float[source]
                                                            +get_px(sp: SpeciesLike) → float[source]
                                                            Parameters:

                                                            sp (SpeciesLike) – Species.

                                                            @@ -388,7 +383,7 @@

                                                            Submodules
                                                            -pair_corr(s1, s2)[source]
                                                            +pair_corr(s1, s2)[source]

                                                            Pair correlation of two species.

                                                            Returns:
                                                            @@ -399,7 +394,7 @@

                                                            Submodules
                                                            -prob(s1, s2)[source]
                                                            +prob(s1, s2)[source]

                                                            Get the probability of 2 species substitution. Not used by the structure predictor.

                                                            @@ -417,7 +412,7 @@

                                                            Submodules
                                                            -class Substitutor(threshold=0.001, symprec: float = 0.1, **kwargs)[source]
                                                            +class Substitutor(threshold=0.001, symprec: float = 0.1, **kwargs)[source]

                                                            Bases: MSONable

                                                            This object uses a data mined ionic substitution approach to propose compounds likely to be stable. It relies on an algorithm presented in @@ -438,18 +433,18 @@

                                                            Submodules
                                                            -as_dict()[source]
                                                            +as_dict()[source]

                                                            Get MSONable dict.

                                                            -charge_balanced_tol: float = 1e-09[source]
                                                            +charge_balanced_tol: float = 1e-09[source]
                                                            -classmethod from_dict(dct: dict) → Self[source]
                                                            +classmethod from_dict(dct: dict) → Self[source]
                                                            Parameters:

                                                            dct (dict) – Dict representation.

                                                            @@ -462,21 +457,21 @@

                                                            Submodules
                                                            -get_allowed_species()[source]
                                                            +get_allowed_species()[source]

                                                            Get the species in the domain of the probability function any other specie will not work.

                                                            -pred_from_comp(composition) → list[dict][source]
                                                            +pred_from_comp(composition) → list[dict][source]

                                                            Similar to pred_from_list except this method returns a list after checking that compositions are charge balanced.

                                                            -pred_from_list(species_list) → list[dict][source]
                                                            +pred_from_list(species_list) → list[dict][source]

                                                            There are an exceptionally large number of substitutions to look at (260^n), where n is the number of species in the list. We need a more efficient than brute force way of going @@ -506,7 +501,7 @@

                                                            Submodules
                                                            -pred_from_structures(target_species, structures, remove_duplicates=True, remove_existing=False) → list[TransformedStructure][source]
                                                            +pred_from_structures(target_species, structures, remove_duplicates=True, remove_existing=False) → list[TransformedStructure][source]

                                                            Performs a structure prediction targeting compounds containing all of the target_species, based on a list of structure (those structures can for instance come from a database like the ICSD). It will return @@ -545,7 +540,7 @@

                                                            Submodules
                                                            -class DLSVolumePredictor(cutoff=4.0, min_scaling=0.5, max_scaling=1.5)[source]
                                                            +class DLSVolumePredictor(cutoff=4.0, min_scaling=0.5, max_scaling=1.5)[source]

                                                            Bases: object

                                                            Data-mined lattice scaling (DLS) scheme that relies on data-mined bond lengths to predict the crystal volume of a given structure.

                                                            @@ -571,7 +566,7 @@

                                                            Submodules
                                                            -get_predicted_structure(structure: Structure, icsd_vol=False)[source]
                                                            +get_predicted_structure(structure: Structure, icsd_vol=False)[source]

                                                            Given a structure, returns back the structure scaled to predicted volume.

                                                            @@ -586,7 +581,7 @@

                                                            Submodules
                                                            -predict(structure: Structure, icsd_vol=False)[source]
                                                            +predict(structure: Structure, icsd_vol=False)[source]

                                                            Given a structure, returns the predicted volume.

                                                            Parameters:
                                                            @@ -605,7 +600,7 @@

                                                            Submodules
                                                            -class RLSVolumePredictor(check_isostructural=True, radii_type='ionic-atomic', use_bv=True)[source]
                                                            +class RLSVolumePredictor(check_isostructural=True, radii_type='ionic-atomic', use_bv=True)[source]

                                                            Bases: object

                                                            Reference lattice scaling (RLS) scheme that predicts the volume of a structure based on a known crystal structure.

                                                            @@ -626,7 +621,7 @@

                                                            Submodules
                                                            -get_predicted_structure(structure: Structure, ref_structure)[source]
                                                            +get_predicted_structure(structure: Structure, ref_structure)[source]

                                                            Given a structure, returns back the structure scaled to predicted volume.

                                                            @@ -645,7 +640,7 @@

                                                            Submodules
                                                            -predict(structure: Structure, ref_structure)[source]
                                                            +predict(structure: Structure, ref_structure)[source]

                                                            Given a structure, returns the predicted volume.

                                                            Parameters:
                                                            diff --git a/docs/pymatgen.analysis.topological.html b/docs/pymatgen.analysis.topological.html index 935de56f5ba..d198486ab59 100644 --- a/docs/pymatgen.analysis.topological.html +++ b/docs/pymatgen.analysis.topological.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.topological package — pymatgen 2025.1.23 documentation + pymatgen.analysis.topological package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                            - 2025.1.23 -
                                                            @@ -102,7 +97,7 @@

                                                            Submoduleshttps://www.nature.com/articles/s41524-020-0319-4.

                                                            -class SOCSpillage(wf_noso='', wf_so='')[source]
                                                            +class SOCSpillage(wf_noso='', wf_so='')[source]

                                                            Bases: object

                                                            Spin-orbit spillage criteria to predict whether a material is topologically non-trivial. The spillage criteria physically signifies number of band-inverted electrons. @@ -118,19 +113,19 @@

                                                            Submodules
                                                            -static isclose(n1, n2, rel_tol=1e-07)[source]
                                                            +static isclose(n1, n2, rel_tol=1e-07)[source]

                                                            Checking if the numbers are close enough.

                                                            -static orth(A)[source]
                                                            +static orth(A)[source]

                                                            Helper function to create orthonormal basis.

                                                            -overlap_so_spinpol()[source]
                                                            +overlap_so_spinpol()[source]

                                                            Main function to calculate SOC spillage.

                                                            diff --git a/docs/pymatgen.analysis.xas.html b/docs/pymatgen.analysis.xas.html index aba0bb4e5ae..55dabd05c8d 100644 --- a/docs/pymatgen.analysis.xas.html +++ b/docs/pymatgen.analysis.xas.html @@ -1,25 +1,23 @@ + + - pymatgen.analysis.xas package — pymatgen 2025.1.23 documentation + pymatgen.analysis.xas package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                            - 2025.1.23 -
                                                            @@ -107,7 +102,7 @@

                                                            Submodules
                                                            -class XAS(x: Sequence, y: Sequence, structure: Structure, absorbing_element: str | Element, edge: str = 'K', spectrum_type: str = 'XANES', absorbing_index: int | None = None, zero_negative_intensity: bool = False)[source]
                                                            +class XAS(x: Sequence, y: Sequence, structure: Structure, absorbing_element: str | Element, edge: str = 'K', spectrum_type: str = 'XANES', absorbing_index: int | None = None, zero_negative_intensity: bool = False)[source]

                                                            Bases: Spectrum

                                                            Basic XAS object.

                                                            @@ -127,7 +122,7 @@

                                                            Submodules
                                                            -x[source]
                                                            +x[source]

                                                            The sequence of energies.

                                                            Type:
                                                            @@ -138,7 +133,7 @@

                                                            Submodules
                                                            -y[source]
                                                            +y[source]

                                                            The sequence of mu(E).

                                                            Type:
                                                            @@ -149,7 +144,7 @@

                                                            Submodules
                                                            -absorbing_element[source]
                                                            +absorbing_element[source]

                                                            The absorbing element of the spectrum.

                                                            Type:
                                                            @@ -160,7 +155,7 @@

                                                            Submodules
                                                            -edge[source]
                                                            +edge[source]

                                                            The edge of the spectrum.

                                                            Type:
                                                            @@ -171,7 +166,7 @@

                                                            Submodules
                                                            -spectrum_type[source]
                                                            +spectrum_type[source]

                                                            The type of the spectrum (XANES or EXAFS).

                                                            Type:
                                                            @@ -182,7 +177,7 @@

                                                            Submodules
                                                            -absorbing_index[source]
                                                            +absorbing_index[source]

                                                            The absorbing index of the spectrum.

                                                            Type:
                                                            @@ -193,7 +188,7 @@

                                                            Submodules
                                                            -zero_negative_intensity[source]
                                                            +zero_negative_intensity[source]

                                                            Whether to set unphysical negative intensities to zero

                                                            Type:
                                                            @@ -205,17 +200,17 @@

                                                            Submodules
                                                            -XLABEL = 'Energy'[source]
                                                            +XLABEL = 'Energy'[source]

                                                            -YLABEL = 'Intensity'[source]
                                                            +YLABEL = 'Intensity'[source]
                                                            -stitch(other: XAS, num_samples: int = 500, mode: Literal['XAFS', 'L23'] = 'XAFS') → XAS[source]
                                                            +stitch(other: XAS, num_samples: int = 500, mode: Literal['XAFS', 'L23'] = 'XAFS') → XAS[source]

                                                            Stitch XAS objects to get the full XAFS spectrum or L23 edge XANES spectrum depending on the mode.

                                                              @@ -259,7 +254,7 @@

                                                              Submodules
                                                              -site_weighted_spectrum(xas_list: list[XAS], num_samples: int = 500) → XAS[source]
                                                              +site_weighted_spectrum(xas_list: list[XAS], num_samples: int = 500) → XAS[source]

                                                              Obtain site-weighted XAS object based on site multiplicity for each absorbing index and its corresponding site-wise spectrum.

                                                              diff --git a/docs/pymatgen.apps.battery.html b/docs/pymatgen.apps.battery.html index e3b5c045514..f3ed66e488e 100644 --- a/docs/pymatgen.apps.battery.html +++ b/docs/pymatgen.apps.battery.html @@ -1,25 +1,23 @@ + + - pymatgen.apps.battery package — pymatgen 2025.1.23 documentation + pymatgen.apps.battery package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                              - 2025.1.23 -
                                                              @@ -233,7 +228,7 @@

                                                              Submodules
                                                              -class BatteryAnalyzer(struct_oxid, working_ion='Li', oxi_override=None)[source]
                                                              +class BatteryAnalyzer(struct_oxid, working_ion='Li', oxi_override=None)[source]

                                                              Bases: object

                                                              A suite of methods for starting with an oxidized structure and determining its potential as a battery.

                                                              Pass in a structure for analysis.

                                                              @@ -250,7 +245,7 @@

                                                              Submodules
                                                              -get_max_capgrav(remove=True, insert=True)[source]
                                                              +get_max_capgrav(remove=True, insert=True)[source]

                                                              Give max capacity in mAh/g for inserting and removing a charged ion Note that the weight is normalized to the most ion-packed state, thus removal of 1 Li from LiFePO4 gives the same capacity as insertion of 1 Li into FePO4.

                                                              @@ -269,7 +264,7 @@

                                                              Submodules
                                                              -get_max_capvol(remove=True, insert=True, volume=None)[source]
                                                              +get_max_capvol(remove=True, insert=True, volume=None)[source]

                                                              Give max capacity in mAh/cc for inserting and removing a charged ion into base structure.

                                                              Parameters:
                                                              @@ -287,7 +282,7 @@

                                                              Submodules
                                                              -get_removals_int_oxid()[source]
                                                              +get_removals_int_oxid()[source]

                                                              Get a set of ion removal steps, e.g. set([1 2 4]) etc. in order to produce integer oxidation states of the redox metals. If multiple redox metals are present, all combinations of reduction/oxidation are tested. @@ -305,7 +300,7 @@

                                                              Submodules
                                                              -property max_ion_insertion[source]
                                                              +property max_ion_insertion[source]

                                                              Maximum number of ion A that can be inserted while maintaining charge-balance. No consideration is given to whether there (geometrically speaking) are ion sites to actually accommodate the extra ions.

                                                              @@ -318,7 +313,7 @@

                                                              Submodules
                                                              -property max_ion_removal[source]
                                                              +property max_ion_removal[source]

                                                              Maximum number of ion A that can be removed while maintaining charge-balance.

                                                              Returns:
                                                              @@ -331,7 +326,7 @@

                                                              Submodules
                                                              -is_redox_active_intercalation(element) → bool[source]
                                                              +is_redox_active_intercalation(element) → bool[source]

                                                              True if element is redox active and interesting for intercalation materials.

                                                              Parameters:
                                                              @@ -350,7 +345,7 @@

                                                              Submodules
                                                              -class AbstractElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str)[source]
                                                              +class AbstractElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str)[source]

                                                              Bases: Sequence, MSONable

                                                              An Abstract Base Class representing an Electrode. It is essentially a sequence of VoltagePairs. Generally, subclasses only need to implement @@ -383,7 +378,7 @@

                                                              Submodules
                                                              -voltage_pairs[source]
                                                              +voltage_pairs[source]

                                                              Objects that represent each voltage step

                                                              Type:
                                                              @@ -394,13 +389,13 @@

                                                              Submodules
                                                              -working_ion[source]
                                                              +working_ion[source]

                                                              Representation of the working ion that only contains element type

                                                              -working_ion_entry[source]
                                                              +working_ion_entry[source]

                                                              Representation of the working_ion that contains the energy

                                                              Type:
                                                              @@ -411,7 +406,7 @@

                                                              Submodules
                                                              -framework_formula[source]
                                                              +framework_formula[source]

                                                              The compositions of one formula unit of the host material

                                                              Type:
                                                              @@ -422,18 +417,18 @@

                                                              Submodules
                                                              -property framework[source]
                                                              +property framework[source]

                                                              The composition object representing the framework.

                                                              -framework_formula: str[source]
                                                              +framework_formula: str[source]
                                                              -get_average_voltage(min_voltage=None, max_voltage=None)[source]
                                                              +get_average_voltage(min_voltage=None, max_voltage=None)[source]

                                                              Average voltage for path satisfying between a min and max voltage.

                                                              Parameters:
                                                              @@ -453,7 +448,7 @@

                                                              Submodules
                                                              -get_capacity_grav(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                              +get_capacity_grav(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]

                                                              Get the gravimetric capacity of the electrode.

                                                              Parameters:
                                                              @@ -477,7 +472,7 @@

                                                              Submodules
                                                              -get_capacity_vol(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                              +get_capacity_vol(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]

                                                              Get the volumetric capacity of the electrode.

                                                              Parameters:
                                                              @@ -501,7 +496,7 @@

                                                              Submodules
                                                              -get_energy_density(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                              +get_energy_density(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                              Parameters:
                                                                @@ -524,7 +519,7 @@

                                                                Submodules
                                                                -get_specific_energy(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]
                                                                +get_specific_energy(min_voltage=None, max_voltage=None, use_overall_normalization=True)[source]

                                                                Get the specific energy of the battery in mAh/g.

                                                                Parameters:
                                                                @@ -548,7 +543,7 @@

                                                                Submodules
                                                                -get_sub_electrodes(adjacent_only=True)[source]
                                                                +get_sub_electrodes(adjacent_only=True)[source]

                                                                If this electrode contains multiple voltage steps, then it is possible to use only a subset of the voltage steps to define other electrodes. Must be implemented for each electrode object.

                                                                @@ -566,7 +561,7 @@

                                                                Submodules
                                                                -get_summary_dict(print_subelectrodes=True) → dict[source]
                                                                +get_summary_dict(print_subelectrodes=True) → dict[source]

                                                                Generate a summary dict.

                                                                Parameters:
                                                                @@ -581,74 +576,74 @@

                                                                Submodules
                                                                -property max_delta_volume[source]
                                                                +property max_delta_volume[source]

                                                                Maximum volume change along insertion.

                                                                -property max_voltage[source]
                                                                +property max_voltage[source]

                                                                Highest voltage along insertion.

                                                                -property max_voltage_step[source]
                                                                +property max_voltage_step[source]

                                                                Maximum absolute difference in adjacent voltage steps.

                                                                -property min_voltage[source]
                                                                +property min_voltage[source]

                                                                Lowest voltage along insertion.

                                                                -property normalization_mass[source]
                                                                +property normalization_mass[source]

                                                                The mass used for normalization. This is the mass of the discharged electrode of the last voltage pair.

                                                                -property normalization_volume[source]
                                                                +property normalization_volume[source]

                                                                The mass used for normalization. This is the vol of the discharged electrode of the last voltage pair.

                                                                -property num_steps[source]
                                                                +property num_steps[source]

                                                                The number of distinct voltage steps in from fully charge to discharge based on the stable intermediate states.

                                                                -voltage_pairs: tuple[AbstractVoltagePair, ...][source]
                                                                +voltage_pairs: tuple[AbstractVoltagePair, ...][source]
                                                                -property working_ion[source]
                                                                +property working_ion[source]

                                                                Working ion as pymatgen Element object.

                                                                -working_ion_entry: ComputedEntry[source]
                                                                +working_ion_entry: ComputedEntry[source]
                                                                -property x_charge: float[source]
                                                                +property x_charge: float[source]

                                                                The number of working ions per formula unit of host in the charged state.

                                                                -property x_discharge: float[source]
                                                                +property x_discharge: float[source]

                                                                The number of working ions per formula unit of host in the discharged state.

                                                                @@ -656,12 +651,12 @@

                                                                Submodules
                                                                -class AbstractVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str)[source]
                                                                +class AbstractVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str)[source]

                                                                Bases: MSONable

                                                                An Abstract Base Class for a Voltage Pair.

                                                                -voltage[source]
                                                                +voltage[source]

                                                                Voltage of voltage pair.

                                                                Type:
                                                                @@ -672,7 +667,7 @@

                                                                Submodules
                                                                -mAh[source]
                                                                +mAh[source]

                                                                Energy in mAh.

                                                                Type:
                                                                @@ -683,7 +678,7 @@

                                                                Submodules
                                                                -mass_charge[source]
                                                                +mass_charge[source]

                                                                Mass of charged pair.

                                                                Type:
                                                                @@ -694,7 +689,7 @@

                                                                Submodules
                                                                -mass_discharge[source]
                                                                +mass_discharge[source]

                                                                Mass of discharged pair.

                                                                Type:
                                                                @@ -705,7 +700,7 @@

                                                                Submodules
                                                                -vol_charge[source]
                                                                +vol_charge[source]

                                                                Vol of charged pair.

                                                                Type:
                                                                @@ -716,7 +711,7 @@

                                                                Submodules
                                                                -vol_discharge[source]
                                                                +vol_discharge[source]

                                                                Vol of discharged pair.

                                                                Type:
                                                                @@ -727,7 +722,7 @@

                                                                Submodules
                                                                -frac_charge[source]
                                                                +frac_charge[source]

                                                                Frac of working ion in charged pair.

                                                                Type:
                                                                @@ -738,7 +733,7 @@

                                                                Submodules
                                                                -frac_discharge[source]
                                                                +frac_discharge[source]

                                                                Frac of working ion in discharged pair.

                                                                Type:
                                                                @@ -749,7 +744,7 @@

                                                                Submodules
                                                                -working_ion_entry[source]
                                                                +working_ion_entry[source]

                                                                Working ion as an entry.

                                                                Type:
                                                                @@ -760,7 +755,7 @@

                                                                Submodules
                                                                -framework_formula[source]
                                                                +framework_formula[source]

                                                                The compositions of one formula unit of the host material

                                                                Type:
                                                                @@ -771,75 +766,75 @@

                                                                Submodules
                                                                -frac_charge: float[source]
                                                                +frac_charge: float[source]

                                                                -frac_discharge: float[source]
                                                                +frac_discharge: float[source]
                                                                -property framework: Composition[source]
                                                                +property framework: Composition[source]

                                                                The composition object representing the framework.

                                                                -framework_formula: str[source]
                                                                +framework_formula: str[source]
                                                                -mAh: float[source]
                                                                +mAh: float[source]
                                                                -mass_charge: float[source]
                                                                +mass_charge: float[source]
                                                                -mass_discharge: float[source]
                                                                +mass_discharge: float[source]
                                                                -vol_charge: float[source]
                                                                +vol_charge: float[source]
                                                                -vol_discharge: float[source]
                                                                +vol_discharge: float[source]
                                                                -voltage: float[source]
                                                                +voltage: float[source]
                                                                -property working_ion: Element[source]
                                                                +property working_ion: Element[source]

                                                                Working ion as pymatgen Element object.

                                                                -working_ion_entry: ComputedEntry[source]
                                                                +working_ion_entry: ComputedEntry[source]
                                                                -property x_charge: float[source]
                                                                +property x_charge: float[source]

                                                                The number of working ions per formula unit of host in the charged state.

                                                                -property x_discharge: float[source]
                                                                +property x_discharge: float[source]

                                                                The number of working ions per formula unit of host in the discharged state.

                                                                @@ -851,7 +846,7 @@

                                                                Submodules
                                                                -class ConversionElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str, initial_comp_formula: str)[source]
                                                                +class ConversionElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str, initial_comp_formula: str)[source]

                                                                Bases: AbstractElectrode

                                                                A ConversionElectrode, since it is dataclass this object can be constructed for the attributes. @@ -872,7 +867,7 @@

                                                                Submodules
                                                                -classmethod from_composition_and_entries(comp, entries_in_chemsys, working_ion_symbol='Li', allow_unstable=False) → Self | None[source]
                                                                +classmethod from_composition_and_entries(comp, entries_in_chemsys, working_ion_symbol='Li', allow_unstable=False) → Self | None[source]

                                                                Convenience constructor to make a ConversionElectrode from a composition and all entries in a chemical system.

                                                                @@ -893,7 +888,7 @@

                                                                Submodules
                                                                -classmethod from_composition_and_pd(comp, pd: PhaseDiagram, working_ion_symbol: str = 'Li', allow_unstable: bool = False) → Self | None[source]
                                                                +classmethod from_composition_and_pd(comp, pd: PhaseDiagram, working_ion_symbol: str = 'Li', allow_unstable: bool = False) → Self | None[source]

                                                                Convenience constructor to make a ConversionElectrode from a composition and a phase diagram.

                                                                @@ -911,7 +906,7 @@

                                                                Submodules
                                                                -get_sub_electrodes(adjacent_only=True)[source]
                                                                +get_sub_electrodes(adjacent_only=True)[source]

                                                                If this electrode contains multiple voltage steps, then it is possible to use only a subset of the voltage steps to define other electrodes. For example, an LiTiO2 electrode might contain three subelectrodes: @@ -932,7 +927,7 @@

                                                                Submodules
                                                                -get_summary_dict(print_subelectrodes=True) → dict[source]
                                                                +get_summary_dict(print_subelectrodes=True) → dict[source]

                                                                Generate a summary dict. Populates the summary dict with the basic information from the parent method then populates more information. Since the parent method calls self.get_summary_dict(print_subelectrodes=True) for the subelectrodes. @@ -950,18 +945,18 @@

                                                                Submodules
                                                                -property initial_comp: Composition[source]
                                                                +property initial_comp: Composition[source]

                                                                The pymatgen Composition representation of the initial composition.

                                                                -initial_comp_formula: str[source]
                                                                +initial_comp_formula: str[source]
                                                                -is_super_electrode(conversion_electrode) → bool[source]
                                                                +is_super_electrode(conversion_electrode) → bool[source]

                                                                Check if a particular conversion electrode is a sub electrode of the current electrode. Starting from a more lithiated state may result in a subelectrode that is essentially on the same path. For example, a @@ -974,13 +969,13 @@

                                                                Submodules
                                                                -class ConversionVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str, rxn: BalancedReaction, entries_charge: Iterable[ComputedEntry], entries_discharge: Iterable[ComputedEntry])[source]
                                                                +class ConversionVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str, rxn: BalancedReaction, entries_charge: Iterable[ComputedEntry], entries_discharge: Iterable[ComputedEntry])[source]

                                                                Bases: AbstractVoltagePair

                                                                A VoltagePair representing a Conversion Reaction with a defined voltage. Typically not initialized directly but rather used by ConversionElectrode.

                                                                -rxn[source]
                                                                +rxn[source]

                                                                BalancedReaction for the step

                                                                Type:
                                                                @@ -991,7 +986,7 @@

                                                                Submodules
                                                                -voltage[source]
                                                                +voltage[source]

                                                                Voltage for the step

                                                                Type:
                                                                @@ -1002,7 +997,7 @@

                                                                Submodules
                                                                -mAh[source]
                                                                +mAh[source]

                                                                Capacity of the step

                                                                Type:
                                                                @@ -1013,7 +1008,7 @@

                                                                Submodules
                                                                -vol_charge[source]
                                                                +vol_charge[source]

                                                                Volume of charged state

                                                                Type:
                                                                @@ -1024,7 +1019,7 @@

                                                                Submodules
                                                                -vol_discharge[source]
                                                                +vol_discharge[source]

                                                                Volume of discharged state

                                                                Type:
                                                                @@ -1035,7 +1030,7 @@

                                                                Submodules
                                                                -mass_charge[source]
                                                                +mass_charge[source]

                                                                Mass of charged state

                                                                Type:
                                                                @@ -1046,7 +1041,7 @@

                                                                Submodules
                                                                -mass_discharge[source]
                                                                +mass_discharge[source]

                                                                Mass of discharged state

                                                                Type:
                                                                @@ -1057,7 +1052,7 @@

                                                                Submodules
                                                                -frac_charge[source]
                                                                +frac_charge[source]

                                                                Fraction of working ion in the charged state

                                                                Type:
                                                                @@ -1068,7 +1063,7 @@

                                                                Submodules
                                                                -frac_discharge[source]
                                                                +frac_discharge[source]

                                                                Fraction of working ion in the discharged state

                                                                Type:
                                                                @@ -1079,7 +1074,7 @@

                                                                Submodules
                                                                -entries_charge[source]
                                                                +entries_charge[source]

                                                                Entries representing decompositions products in the charged state. Enumerates the decompositions products at the tieline, so the number of entries will be one fewer than the dimensions of the phase @@ -1093,7 +1088,7 @@

                                                                Submodules
                                                                -entries_discharge[source]
                                                                +entries_discharge[source]

                                                                Entries representing decompositions products in the discharged state. Enumerates the decompositions products at the tieline, so the number of entries will be one fewer than the dimensions of the phase @@ -1107,7 +1102,7 @@

                                                                Submodules
                                                                -working_ion_entry[source]
                                                                +working_ion_entry[source]

                                                                Entry of the working ion.

                                                                Type:
                                                                @@ -1118,17 +1113,17 @@

                                                                Submodules
                                                                -entries_charge: Iterable[ComputedEntry][source]
                                                                +entries_charge: Iterable[ComputedEntry][source]

                                                                -entries_discharge: Iterable[ComputedEntry][source]
                                                                +entries_discharge: Iterable[ComputedEntry][source]
                                                                -classmethod from_steps(step1, step2, normalization_els, framework_formula) → Self[source]
                                                                +classmethod from_steps(step1, step2, normalization_els, framework_formula) → Self[source]

                                                                Create a ConversionVoltagePair from two steps in the element profile from a PD analysis.

                                                                @@ -1146,7 +1141,7 @@

                                                                Submodules
                                                                -rxn: BalancedReaction[source]
                                                                +rxn: BalancedReaction[source]

                                                                @@ -1158,20 +1153,20 @@

                                                                Submodules
                                                                -class InsertionElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str, stable_entries: Iterable[ComputedEntry], unstable_entries: Iterable[ComputedEntry])[source]
                                                                +class InsertionElectrode(voltage_pairs: tuple[AbstractVoltagePair, ...], working_ion_entry: ComputedEntry, framework_formula: str, stable_entries: Iterable[ComputedEntry], unstable_entries: Iterable[ComputedEntry])[source]

                                                                Bases: AbstractElectrode

                                                                A set of topotactically related compounds, with different amounts of a single element, e.g. TiO2 and LiTiO2, that can be used to define an insertion battery electrode.

                                                                -as_dict_legacy()[source]
                                                                +as_dict_legacy()[source]

                                                                Get MSONable dict.

                                                                -classmethod from_dict_legacy(dct) → Self[source]
                                                                +classmethod from_dict_legacy(dct) → Self[source]
                                                                Parameters:

                                                                dct (dict) – Dict representation.

                                                                @@ -1184,7 +1179,7 @@

                                                                Submodules
                                                                -classmethod from_entries(entries: Iterable[ComputedEntry | ComputedStructureEntry], working_ion_entry: ComputedEntry | ComputedStructureEntry | PDEntry, strip_structures: bool = False) → Self[source]
                                                                +classmethod from_entries(entries: Iterable[ComputedEntry | ComputedStructureEntry], working_ion_entry: ComputedEntry | ComputedStructureEntry | PDEntry, strip_structures: bool = False) → Self[source]

                                                                Create a new InsertionElectrode.

                                                                Parameters:
                                                                @@ -1208,19 +1203,19 @@

                                                                Submodules
                                                                -property fully_charged_entry[source]
                                                                +property fully_charged_entry[source]

                                                                The most charged entry along the topotactic path.

                                                                -property fully_discharged_entry[source]
                                                                +property fully_discharged_entry[source]

                                                                The most discharged entry along the topotactic path.

                                                                -get_all_entries(charge_to_discharge=True)[source]
                                                                +get_all_entries(charge_to_discharge=True)[source]

                                                                Return all entries input for the electrode.

                                                                Parameters:
                                                                @@ -1236,7 +1231,7 @@

                                                                Submodules
                                                                -get_max_instability(min_voltage=None, max_voltage=None)[source]
                                                                +get_max_instability(min_voltage=None, max_voltage=None)[source]

                                                                The maximum instability along a path for a specific voltage range.

                                                                Parameters:
                                                                @@ -1254,7 +1249,7 @@

                                                                Submodules
                                                                -get_max_muO2(min_voltage=None, max_voltage=None)[source]
                                                                +get_max_muO2(min_voltage=None, max_voltage=None)[source]

                                                                Maximum critical oxygen chemical potential along path.

                                                                Parameters:
                                                                @@ -1273,7 +1268,7 @@

                                                                Submodules
                                                                -get_min_instability(min_voltage=None, max_voltage=None)[source]
                                                                +get_min_instability(min_voltage=None, max_voltage=None)[source]

                                                                The minimum instability along a path for a specific voltage range.

                                                                Parameters:
                                                                @@ -1291,7 +1286,7 @@

                                                                Submodules
                                                                -get_min_muO2(min_voltage=None, max_voltage=None)[source]
                                                                +get_min_muO2(min_voltage=None, max_voltage=None)[source]

                                                                Minimum critical oxygen chemical potential along path.

                                                                Parameters:
                                                                @@ -1311,7 +1306,7 @@

                                                                Submodules
                                                                -get_stable_entries(charge_to_discharge=True)[source]
                                                                +get_stable_entries(charge_to_discharge=True)[source]

                                                                Get the stable entries.

                                                                Parameters:
                                                                @@ -1327,7 +1322,7 @@

                                                                Submodules
                                                                -get_sub_electrodes(adjacent_only=True, include_myself=True)[source]
                                                                +get_sub_electrodes(adjacent_only=True, include_myself=True)[source]

                                                                If this electrode contains multiple voltage steps, then it is possible to use only a subset of the voltage steps to define other electrodes. For example, an LiTiO2 electrode might contain three subelectrodes: @@ -1352,7 +1347,7 @@

                                                                Submodules
                                                                -get_summary_dict(print_subelectrodes=True) → dict[source]
                                                                +get_summary_dict(print_subelectrodes=True) → dict[source]

                                                                Generate a summary dict. Populates the summary dict with the basic information from the parent method then populates more information. Since the parent method calls self.get_summary_dict(print_subelectrodes=True) for the subelectrodes. @@ -1370,7 +1365,7 @@

                                                                Submodules
                                                                -get_unstable_entries(charge_to_discharge=True)[source]
                                                                +get_unstable_entries(charge_to_discharge=True)[source]

                                                                Get the unstable entries for the electrode.

                                                                Parameters:
                                                                @@ -1386,34 +1381,34 @@

                                                                Submodules
                                                                -stable_entries: Iterable[ComputedEntry][source]
                                                                +stable_entries: Iterable[ComputedEntry][source]

                                                                -unstable_entries: Iterable[ComputedEntry][source]
                                                                +unstable_entries: Iterable[ComputedEntry][source]

                                                                -class InsertionVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str, entry_charge: ComputedEntry, entry_discharge: ComputedEntry)[source]
                                                                +class InsertionVoltagePair(voltage: float, mAh: float, mass_charge: float, mass_discharge: float, vol_charge: float, vol_discharge: float, frac_charge: float, frac_discharge: float, working_ion_entry: ComputedEntry, framework_formula: str, entry_charge: ComputedEntry, entry_discharge: ComputedEntry)[source]

                                                                Bases: AbstractVoltagePair

                                                                A voltage pair for an insertion battery, e.g. LiFePO4 -> FePO4.

                                                                -entry_charge: ComputedEntry[source]
                                                                +entry_charge: ComputedEntry[source]
                                                                -entry_discharge: ComputedEntry[source]
                                                                +entry_discharge: ComputedEntry[source]
                                                                -classmethod from_entries(entry1, entry2, working_ion_entry) → Self[source]
                                                                +classmethod from_entries(entry1, entry2, working_ion_entry) → Self[source]
                                                                Parameters:
                                                                  @@ -1434,7 +1429,7 @@

                                                                  Submodules
                                                                  -class VoltageProfilePlotter(xaxis: str = 'capacity', hide_negative: bool = False)[source]
                                                                  +class VoltageProfilePlotter(xaxis: str = 'capacity', hide_negative: bool = False)[source]

                                                                  Bases: object

                                                                  A plotter to make voltage profile plots for batteries.

                                                                  @@ -1451,7 +1446,7 @@

                                                                  Submodules
                                                                  -add_electrode(electrode: AbstractElectrode, label: str | None = None) → None[source]
                                                                  +add_electrode(electrode: AbstractElectrode, label: str | None = None) → None[source]

                                                                  Add an electrode to the plot.

                                                                  Parameters:
                                                                  @@ -1467,7 +1462,7 @@

                                                                  Submodules
                                                                  -get_plot(width: float = 8, height: float = 8, term_zero: bool = True, ax: Axes = None) → Axes[source]
                                                                  +get_plot(width: float = 8, height: float = 8, term_zero: bool = True, ax: Axes = None) → Axes[source]

                                                                  Get a plot object.

                                                                  Parameters:
                                                                  @@ -1489,7 +1484,7 @@

                                                                  Submodules
                                                                  -get_plot_data(electrode: AbstractElectrode, term_zero: bool = True) → tuple[list, list][source]
                                                                  +get_plot_data(electrode: AbstractElectrode, term_zero: bool = True) → tuple[list, list][source]
                                                                  Parameters:
                                                                    @@ -1505,7 +1500,7 @@

                                                                    Submodules
                                                                    -get_plotly_figure(width: float = 800, height: float = 600, font_dict: dict | None = None, term_zero: bool = True, **kwargs) → Figure[source]
                                                                    +get_plotly_figure(width: float = 800, height: float = 600, font_dict: dict | None = None, term_zero: bool = True, **kwargs) → Figure[source]

                                                                    Return plotly Figure object.

                                                                    Parameters:
                                                                    @@ -1522,7 +1517,7 @@

                                                                    Submodules
                                                                    -save(filename: str, width: float = 8, height: float = 6) → None[source]
                                                                    +save(filename: str, width: float = 8, height: float = 6) → None[source]

                                                                    Save the plot to an image file.

                                                                    Parameters:
                                                                    @@ -1537,7 +1532,7 @@

                                                                    Submodules
                                                                    -show(width: float = 8, height: float = 6) → None[source]
                                                                    +show(width: float = 8, height: float = 6) → None[source]

                                                                    Show the voltage profile plot.

                                                                    Parameters:
                                                                    diff --git a/docs/pymatgen.apps.borg.html b/docs/pymatgen.apps.borg.html index b28068749f7..b9ecfe799bd 100644 --- a/docs/pymatgen.apps.borg.html +++ b/docs/pymatgen.apps.borg.html @@ -1,25 +1,23 @@ + + - pymatgen.apps.borg package — pymatgen 2025.1.23 documentation + pymatgen.apps.borg package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                    - 2025.1.23 -
                                                                    @@ -131,7 +126,7 @@

                                                                    Submodules
                                                                    -class AbstractDrone[source]
                                                                    +class AbstractDrone[source]

                                                                    Bases: MSONable, ABC

                                                                    Abstract drone class that defines the various methods that must be implemented by drones. Because of the quirky nature of Python”s @@ -141,7 +136,7 @@

                                                                    Submodules
                                                                    -abstract assimilate(path)[source]
                                                                    +abstract assimilate(path)[source]

                                                                    Assimilate data in a directory path into a pymatgen object. Because of the quirky nature of Python’s multiprocessing, the object must support pymatgen’s as_dict() for parallel processing.

                                                                    @@ -157,7 +152,7 @@

                                                                    Submodules
                                                                    -abstract get_valid_paths(path)[source]
                                                                    +abstract get_valid_paths(path)[source]

                                                                    Check if path contains valid data for assimilation, and then returns the valid paths. The paths returned can be a list of directory or file paths, depending on what kind of data you are assimilating. For @@ -180,7 +175,7 @@

                                                                    Submodules
                                                                    -class GaussianToComputedEntryDrone(inc_structure: bool = False, parameters: list[str] | None = None, data: list[str] | None = None, file_extensions: Sequence[str] = ('.log',))[source]
                                                                    +class GaussianToComputedEntryDrone(inc_structure: bool = False, parameters: list[str] | None = None, data: list[str] | None = None, file_extensions: Sequence[str] = ('.log',))[source]

                                                                    Bases: AbstractDrone

                                                                    GaussianToEntryDrone assimilates directories containing Gaussian output to ComputedEntry/ComputedStructureEntry objects. By default, it is assumed @@ -212,13 +207,13 @@

                                                                    Submodules
                                                                    -as_dict() → dict[str, Any][source]
                                                                    +as_dict() → dict[str, Any][source]

                                                                    Get MSONable dict.

                                                                    -assimilate(path: PathLike) → ComputedStructureEntry | ComputedEntry | None[source]
                                                                    +assimilate(path: PathLike) → ComputedStructureEntry | ComputedEntry | None[source]

                                                                    Assimilate data in a directory path into a ComputedEntry object.

                                                                    Parameters:
                                                                    @@ -232,7 +227,7 @@

                                                                    Submodules
                                                                    -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                    +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                    Parameters:

                                                                    dct (dict) – Dict Representation.

                                                                    @@ -245,7 +240,7 @@

                                                                    Submodules
                                                                    -get_valid_paths(path: tuple[str, str, str]) → list[str][source]
                                                                    +get_valid_paths(path: tuple[str, str, str]) → list[str][source]

                                                                    Check if path contains files with define extensions.

                                                                    Parameters:
                                                                    @@ -262,7 +257,7 @@

                                                                    Submodules
                                                                    -class SimpleVaspToComputedEntryDrone(inc_structure: bool = False)[source]
                                                                    +class SimpleVaspToComputedEntryDrone(inc_structure: bool = False)[source]

                                                                    Bases: VaspToComputedEntryDrone

                                                                    A simpler VaspToComputedEntryDrone. Instead of parsing vasprun.xml, it parses only the INCAR, POTCAR, OSZICAR and KPOINTS files, which are much @@ -276,13 +271,13 @@

                                                                    Submodules
                                                                    -as_dict() → dict[str, Any][source]
                                                                    +as_dict() → dict[str, Any][source]

                                                                    Get MSONable dict.

                                                                    -assimilate(path: PathLike) → ComputedStructureEntry | ComputedEntry | None[source]
                                                                    +assimilate(path: PathLike) → ComputedStructureEntry | ComputedEntry | None[source]

                                                                    Assimilate data in a directory path into a ComputedEntry object.

                                                                    Parameters:
                                                                    @@ -296,7 +291,7 @@

                                                                    Submodules
                                                                    -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                    +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                    Parameters:

                                                                    dct (dict) – Dict Representation.

                                                                    @@ -311,7 +306,7 @@

                                                                    Submodules
                                                                    -class VaspToComputedEntryDrone(inc_structure: bool = False, parameters: list[str] | None = None, data: list[str] | None = None)[source]
                                                                    +class VaspToComputedEntryDrone(inc_structure: bool = False, parameters: list[str] | None = None, data: list[str] | None = None)[source]

                                                                    Bases: AbstractDrone

                                                                    VaspToEntryDrone assimilates directories containing VASP output to ComputedEntry/ComputedStructureEntry objects.

                                                                    @@ -339,13 +334,13 @@

                                                                    Submodules
                                                                    -as_dict() → dict[str, Any][source]
                                                                    +as_dict() → dict[str, Any][source]

                                                                    Get MSONable dict.

                                                                    -assimilate(path: PathLike) → ComputedStructureEntry | ComputedEntry | None[source]
                                                                    +assimilate(path: PathLike) → ComputedStructureEntry | ComputedEntry | None[source]

                                                                    Assimilate data in a directory path into a ComputedEntry object.

                                                                    Parameters:
                                                                    @@ -359,7 +354,7 @@

                                                                    Submodules
                                                                    -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                    +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                    Parameters:

                                                                    dct (dict) – Dict Representation.

                                                                    @@ -372,7 +367,7 @@

                                                                    Submodules
                                                                    -get_valid_paths(path: tuple[str, str, str]) → list[str][source]
                                                                    +get_valid_paths(path: tuple[str, str, str]) → list[str][source]

                                                                    Check if paths contains vasprun.xml or (POSCAR+OSZICAR).

                                                                    Parameters:
                                                                    @@ -394,7 +389,7 @@

                                                                    Submodules
                                                                    -class BorgQueen(drone: AbstractDrone, rootpath: PathLike | None = None, number_of_drones: int = 1)[source]
                                                                    +class BorgQueen(drone: AbstractDrone, rootpath: PathLike | None = None, number_of_drones: int = 1)[source]

                                                                    Bases: object

                                                                    The Borg Queen controls the drones to assimilate data in an entire directory tree. Uses multiprocessing to speed up things considerably. It @@ -418,25 +413,25 @@

                                                                    Submodules
                                                                    -get_data() → list[source]
                                                                    +get_data() → list[source]

                                                                    Get an list of assimilated objects.

                                                                    -load_data(filename: PathLike) → None[source]
                                                                    +load_data(filename: PathLike) → None[source]

                                                                    Load assimilated data from a file.

                                                                    -parallel_assimilate(rootpath: PathLike) → None[source]
                                                                    +parallel_assimilate(rootpath: PathLike) → None[source]

                                                                    Assimilate the entire subdirectory structure in rootpath.

                                                                    -save_data(filename: PathLike) → None[source]
                                                                    +save_data(filename: PathLike) → None[source]

                                                                    Save the assimilated data to a file.

                                                                    Parameters:
                                                                    @@ -449,7 +444,7 @@

                                                                    Submodules
                                                                    -serial_assimilate(root: PathLike) → None[source]
                                                                    +serial_assimilate(root: PathLike) → None[source]

                                                                    Assimilate the entire subdirectory structure in rootpath serially.

                                                                    @@ -457,7 +452,7 @@

                                                                    Submodules
                                                                    -order_assimilation(args: tuple) → None[source]
                                                                    +order_assimilation(args: tuple) → None[source]

                                                                    Internal helper method for BorgQueen to process assimilation.

                                                                    diff --git a/docs/pymatgen.apps.html b/docs/pymatgen.apps.html index fba58900587..e6c0e80d662 100644 --- a/docs/pymatgen.apps.html +++ b/docs/pymatgen.apps.html @@ -1,25 +1,23 @@ + + - pymatgen.apps package — pymatgen 2025.1.23 documentation + pymatgen.apps package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                    - 2025.1.23 -
                                                                    diff --git a/docs/pymatgen.cli.html b/docs/pymatgen.cli.html index 52f322c6c99..09184042115 100644 --- a/docs/pymatgen.cli.html +++ b/docs/pymatgen.cli.html @@ -1,25 +1,23 @@ + + - pymatgen.cli package — pymatgen 2025.1.23 documentation + pymatgen.cli package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                    - 2025.1.23 -
                                                                    @@ -147,7 +142,7 @@

                                                                    Submodules
                                                                    -main()[source]
                                                                    +main()[source]

                                                                    Main function.

                                                                    @@ -158,7 +153,7 @@

                                                                    Submodules
                                                                    -main()[source]
                                                                    +main()[source]

                                                                    Main function.

                                                                    @@ -168,7 +163,7 @@

                                                                    Submodules
                                                                    -main() → int[source]
                                                                    +main() → int[source]

                                                                    Main function for get_environment CLI.

                                                                    @@ -178,7 +173,7 @@

                                                                    Submodules
                                                                    -diff_incar(args)[source]
                                                                    +diff_incar(args)[source]

                                                                    Handle diff commands.

                                                                    Parameters:
                                                                    @@ -189,13 +184,13 @@

                                                                    Submodules
                                                                    -main()[source]
                                                                    +main()[source]

                                                                    Handle main.

                                                                    -parse_view(args)[source]
                                                                    +parse_view(args)[source]

                                                                    Handle view commands.

                                                                    Parameters:
                                                                    @@ -210,7 +205,7 @@

                                                                    Submodules
                                                                    -analyze(args)[source]
                                                                    +analyze(args)[source]

                                                                    Master function controlling which analysis to call.

                                                                    Parameters:
                                                                    @@ -221,7 +216,7 @@

                                                                    Submodules
                                                                    -get_energies(rootdir, reanalyze, verbose, quick, sort, fmt)[source]
                                                                    +get_energies(rootdir, reanalyze, verbose, quick, sort, fmt)[source]

                                                                    Get energies of all vaspruns in directory (nested).

                                                                    Parameters:
                                                                    @@ -240,7 +235,7 @@

                                                                    Submodules
                                                                    -get_magnetizations(dirc: str, ion_list: list[int])[source]
                                                                    +get_magnetizations(dirc: str, ion_list: list[int])[source]

                                                                    Get magnetization info from OUTCARs.

                                                                    Parameters:
                                                                    @@ -264,13 +259,13 @@

                                                                    Submodules
                                                                    -add_config_var(tokens: list[str], backup_suffix: str) → None[source]
                                                                    +add_config_var(tokens: list[str], backup_suffix: str) → None[source]

                                                                    Add/update keys in .pmgrc.yaml config file.

                                                                    -build_bader(fortran_command='gfortran')[source]
                                                                    +build_bader(fortran_command='gfortran')[source]

                                                                    Build bader package.

                                                                    Parameters:
                                                                    @@ -281,7 +276,7 @@

                                                                    Submodules
                                                                    -build_enum(fortran_command: str = 'gfortran') → bool[source]
                                                                    +build_enum(fortran_command: str = 'gfortran') → bool[source]

                                                                    Build enum.

                                                                    Parameters:
                                                                    @@ -292,25 +287,25 @@

                                                                    Submodules
                                                                    -configure_pmg(args: Namespace)[source]
                                                                    +configure_pmg(args: Namespace)[source]

                                                                    Handle configure command.

                                                                    -install_software(install: Literal['enumlib', 'bader'])[source]
                                                                    +install_software(install: Literal['enumlib', 'bader'])[source]

                                                                    Install all optional external software.

                                                                    -setup_cp2k_data(cp2k_data_dirs: list[str]) → None[source]
                                                                    +setup_cp2k_data(cp2k_data_dirs: list[str]) → None[source]

                                                                    Setup CP2K basis and potential data directory.

                                                                    -setup_potcars(potcar_dirs: list[str])[source]
                                                                    +setup_potcars(potcar_dirs: list[str])[source]

                                                                    Setup POTCAR directories.

                                                                    @@ -320,7 +315,7 @@

                                                                    Submodules
                                                                    -get_chgint_plot(args, ax: Axes | None = None) → Axes[source]
                                                                    +get_chgint_plot(args, ax: Axes | None = None) → Axes[source]

                                                                    Plot integrated charge from CHGCAR file.

                                                                    Parameters:
                                                                    @@ -340,7 +335,7 @@

                                                                    Submodules
                                                                    -get_dos_plot(args) → Axes[source]
                                                                    +get_dos_plot(args) → Axes[source]

                                                                    Plot DOS from vasprun.xml file.

                                                                    Parameters:
                                                                    @@ -351,7 +346,7 @@

                                                                    Submodules
                                                                    -get_xrd_plot(args) → Axes[source]
                                                                    +get_xrd_plot(args) → Axes[source]

                                                                    Plot XRD from structure.

                                                                    Parameters:
                                                                    @@ -362,7 +357,7 @@

                                                                    Submodules
                                                                    -plot(args) → None[source]
                                                                    +plot(args) → None[source]

                                                                    Master control function calling other plot functions based on args.

                                                                    Parameters:
                                                                    @@ -377,7 +372,7 @@

                                                                    Submodules
                                                                    -gen_potcar(dirname, filename)[source]
                                                                    +gen_potcar(dirname, filename)[source]

                                                                    Generate POTCAR from POTCAR.spec in directories.

                                                                    Parameters:
                                                                    @@ -391,7 +386,7 @@

                                                                    Submodules
                                                                    -generate_potcar(args)[source]
                                                                    +generate_potcar(args)[source]

                                                                    Generate POTCAR.

                                                                    Parameters:
                                                                    @@ -402,7 +397,7 @@

                                                                    Submodules
                                                                    -proc_dir(dirname, proc_file_function)[source]
                                                                    +proc_dir(dirname, proc_file_function)[source]

                                                                    Process a directory.

                                                                    Parameters:
                                                                    @@ -420,7 +415,7 @@

                                                                    Submodules
                                                                    -analyze_localenv(args)[source]
                                                                    +analyze_localenv(args)[source]

                                                                    Analyze local env of structures in files.

                                                                    Parameters:
                                                                    @@ -431,7 +426,7 @@

                                                                    Submodules
                                                                    -analyze_structures(args)[source]
                                                                    +analyze_structures(args)[source]

                                                                    Master function to handle which operation to perform.

                                                                    Parameters:
                                                                    @@ -442,7 +437,7 @@

                                                                    Submodules
                                                                    -analyze_symmetry(args)[source]
                                                                    +analyze_symmetry(args)[source]

                                                                    Analyze symmetry of structures in files.

                                                                    Parameters:
                                                                    @@ -453,7 +448,7 @@

                                                                    Submodules
                                                                    -compare_structures(args)[source]
                                                                    +compare_structures(args)[source]

                                                                    Compare structures in files for similarity using structure matcher.

                                                                    Parameters:
                                                                    @@ -464,7 +459,7 @@

                                                                    Submodules
                                                                    -convert_fmt(args)[source]
                                                                    +convert_fmt(args)[source]

                                                                    Convert files from one format to another.

                                                                    Parameters:
                                                                    diff --git a/docs/pymatgen.command_line.html b/docs/pymatgen.command_line.html index 6d090ae8c8f..2f11927eaab 100644 --- a/docs/pymatgen.command_line.html +++ b/docs/pymatgen.command_line.html @@ -1,25 +1,23 @@ + + - pymatgen.command_line package — pymatgen 2025.1.23 documentation + pymatgen.command_line package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                    - 2025.1.23 -
                                                                    @@ -223,12 +218,12 @@

                                                                    Submodules
                                                                    -class BaderAnalysis(chgcar_filename: str = '', potcar_filename: str = '', chgref_filename: str = '', cube_filename: str = '', bader_path: str | None = None, parse_atomic_densities: bool = False)[source]
                                                                    +class BaderAnalysis(chgcar_filename: str = '', potcar_filename: str = '', chgref_filename: str = '', cube_filename: str = '', bader_path: str | None = None, parse_atomic_densities: bool = False)[source]

                                                                    Bases: object

                                                                    Perform Bader charge analysis for Cube files or VASP outputs.

                                                                    -data[source]
                                                                    +data[source]

                                                                    Atomic data parsed from bader analysis. Each dictionary in the list has the keys: “atomic_vol”, “min_dist”, “charge”, “x”, “y”, “z”.

                                                                    @@ -241,7 +236,7 @@

                                                                    Submodules
                                                                    -vacuum_volume[source]
                                                                    +vacuum_volume[source]

                                                                    Vacuum volume of the Bader analysis.

                                                                    Type:
                                                                    @@ -252,7 +247,7 @@

                                                                    Submodules
                                                                    -vacuum_charge[source]
                                                                    +vacuum_charge[source]

                                                                    Vacuum charge of the Bader analysis.

                                                                    Type:
                                                                    @@ -263,7 +258,7 @@

                                                                    Submodules
                                                                    -nelectrons[source]
                                                                    +nelectrons[source]

                                                                    Number of electrons of the Bader analysis.

                                                                    Type:
                                                                    @@ -274,7 +269,7 @@

                                                                    Submodules
                                                                    -chgcar[source]
                                                                    +chgcar[source]

                                                                    Chgcar object associated with input CHGCAR file.

                                                                    Type:
                                                                    @@ -285,7 +280,7 @@

                                                                    Submodules
                                                                    -atomic_densities[source]
                                                                    +atomic_densities[source]

                                                                    List of charge densities for each atom centered on the atom. Each dictionary has the keys: “data”, “shift”, “dim”, where “data” is the charge density array, @@ -315,7 +310,7 @@

                                                                    Submodules
                                                                    -classmethod from_path(path: str, suffix: str = '') → Self[source]
                                                                    +classmethod from_path(path: str, suffix: str = '') → Self[source]

                                                                    Convenient constructor that takes in the path name of VASP run to perform Bader analysis.

                                                                    @@ -333,7 +328,7 @@

                                                                    Submodules
                                                                    -get_charge(atom_index: int) → float[source]
                                                                    +get_charge(atom_index: int) → float[source]

                                                                    Convenience method to get the charge on a particular atom. This is the “raw” charge generated by the Bader program, not a partial atomic charge. If the cube file is a spin-density file, then this will return the spin density per atom with @@ -353,7 +348,7 @@

                                                                    Submodules
                                                                    -get_charge_decorated_structure() → Structure[source]
                                                                    +get_charge_decorated_structure() → Structure[source]

                                                                    Get a charge decorated structure.

                                                                    Note, this assumes that the Bader analysis was correctly performed on a file with electron densities

                                                                    @@ -361,7 +356,7 @@

                                                                    Submodules
                                                                    -get_charge_transfer(atom_index: int, nelect: int | None = None) → float[source]
                                                                    +get_charge_transfer(atom_index: int, nelect: int | None = None) → float[source]

                                                                    Get the charge transferred for a particular atom. A positive value means that the site has gained electron density (i.e. exhibits anionic character) whereas a negative value means the site has lost electron density (i.e. exhibits @@ -385,7 +380,7 @@

                                                                    Submodules
                                                                    -get_decorated_structure(property_name: str, average: bool = False) → Structure[source]
                                                                    +get_decorated_structure(property_name: str, average: bool = False) → Structure[source]

                                                                    Get a property-decorated structure from the Bader analysis.

                                                                    This is distinct from getting charge decorated structure, which assumes the “standard” Bader analysis of electron densities followed by converting @@ -416,7 +411,7 @@

                                                                    Submodules
                                                                    -get_oxidation_state_decorated_structure(nelects: list[int] | None = None) → Structure[source]
                                                                    +get_oxidation_state_decorated_structure(nelects: list[int] | None = None) → Structure[source]

                                                                    Get an oxidation state decorated structure based on bader analysis results. Each site is assigned a charge based on the computed partial atomic charge from bader.

                                                                    Note, this assumes that the Bader analysis was correctly performed on a file @@ -436,7 +431,7 @@

                                                                    Submodules
                                                                    -get_partial_charge(atom_index: int, nelect: int | None = None) → float[source]
                                                                    +get_partial_charge(atom_index: int, nelect: int | None = None) → float[source]

                                                                    Convenience method to get the partial charge on a particular atom. This is simply the negative value of the charge transferred. A positive value indicates that the atom has cationic character, whereas a negative value indicates the @@ -458,7 +453,7 @@

                                                                    Submodules
                                                                    -property summary: dict[str, Any][source]
                                                                    +property summary: dict[str, Any][source]

                                                                    Dict summary of key analysis, e.g. atomic volume, charge, etc.

                                                                    @@ -466,7 +461,7 @@

                                                                    Submodules
                                                                    -bader_analysis_from_objects(chgcar: Chgcar, potcar: Potcar | None = None, aeccar0: Chgcar | None = None, aeccar2: Chgcar | None = None) → dict[str, Any][source]
                                                                    +bader_analysis_from_objects(chgcar: Chgcar, potcar: Potcar | None = None, aeccar0: Chgcar | None = None, aeccar2: Chgcar | None = None) → dict[str, Any][source]

                                                                    Convenience method to run Bader analysis from a set of pymatgen Chgcar and Potcar objects.

                                                                    This method will:

                                                                    @@ -491,7 +486,7 @@

                                                                    Submodules
                                                                    -bader_analysis_from_path(path: str, suffix: str = '') → dict[str, Any][source]
                                                                    +bader_analysis_from_path(path: str, suffix: str = '') → dict[str, Any][source]

                                                                    Convenience method to run Bader analysis on a folder containing typical VASP output files.

                                                                    This method will:

                                                                    @@ -552,7 +547,7 @@

                                                                    Submodules
                                                                    -class ChargemolAnalysis(path: str | Path | None = None, atomic_densities_path: str | Path | None = None, run_chargemol: bool = True)[source]
                                                                    +class ChargemolAnalysis(path: str | Path | None = None, atomic_densities_path: str | Path | None = None, run_chargemol: bool = True)[source]

                                                                    Bases: object

                                                                    Chargemol analysis for DDEC3, DDEC6, and/or CM5 population analyses, including the calculation of partial atomic charges, atomic spin moments, @@ -574,7 +569,7 @@

                                                                    Submodules
                                                                    -get_bond_order(index_from, index_to)[source]
                                                                    +get_bond_order(index_from, index_to)[source]

                                                                    Convenience method to get the bond order between two atoms.

                                                                    Parameters:
                                                                    @@ -594,7 +589,7 @@

                                                                    Submodules
                                                                    -get_charge(atom_index, nelect=None, charge_type: Literal['ddec', 'cm5'] = 'ddec')[source]
                                                                    +get_charge(atom_index, nelect=None, charge_type: Literal['ddec', 'cm5'] = 'ddec')[source]

                                                                    Convenience method to get the charge on a particular atom using the same sign convention as the BaderAnalysis. Note that this is not the partial atomic charge. This value is nelect (e.g. ZVAL from the POTCAR) + the @@ -623,7 +618,7 @@

                                                                    Submodules
                                                                    -get_charge_transfer(atom_index, charge_type='ddec')[source]
                                                                    +get_charge_transfer(atom_index, charge_type='ddec')[source]

                                                                    Get the charge transferred for a particular atom. A positive value means that the site has gained electron density (i.e. exhibits anionic character) whereas a negative value means the site has lost electron density (i.e. exhibits @@ -647,7 +642,7 @@

                                                                    Submodules
                                                                    -get_partial_charge(atom_index, charge_type: Literal['ddec', 'cm5'] = 'ddec')[source]
                                                                    +get_partial_charge(atom_index, charge_type: Literal['ddec', 'cm5'] = 'ddec')[source]

                                                                    Convenience method to get the partial atomic charge on a particular atom. This is the value printed in the Chargemol analysis.

                                                                    @@ -662,7 +657,7 @@

                                                                    Submodules
                                                                    -get_property_decorated_structure()[source]
                                                                    +get_property_decorated_structure()[source]

                                                                    Takes CHGCAR’s structure object and updates it with properties from the Chargemol analysis.

                                                                    @@ -674,7 +669,7 @@

                                                                    Submodules
                                                                    -property summary[source]
                                                                    +property summary[source]

                                                                    A dictionary summary of the Chargemol analysis {

                                                                    @@ -738,7 +733,7 @@

                                                                    Submoduleshttps://doi.org/10.1016/j.cpc.2008.07.018)

                                                                    -class Critic2Analysis(structure: Structure, stdout: str | None = None, stderr: str | None = None, cpreport: dict | None = None, yt: dict | None = None, zpsp: dict | None = None)[source]
                                                                    +class Critic2Analysis(structure: Structure, stdout: str | None = None, stderr: str | None = None, cpreport: dict | None = None, yt: dict | None = None, zpsp: dict | None = None)[source]

                                                                    Bases: MSONable

                                                                    Process the standard output from critic2 into pymatgen-compatible objects.

                                                                    This class is used to store results from the Critic2Caller.

                                                                    @@ -786,7 +781,7 @@

                                                                    Submodules
                                                                    -get_critical_point_for_site(n: int)[source]
                                                                    +get_critical_point_for_site(n: int)[source]
                                                                    Parameters:

                                                                    n (int) – Site index.

                                                                    @@ -799,7 +794,7 @@

                                                                    Submodules
                                                                    -get_volume_and_charge_for_site(idx)[source]
                                                                    +get_volume_and_charge_for_site(idx)[source]
                                                                    Parameters:

                                                                    idx – Site index.

                                                                    @@ -815,7 +810,7 @@

                                                                    Submodules
                                                                    -structure_graph(include_critical_points=('bond', 'ring', 'cage'))[source]
                                                                    +structure_graph(include_critical_points=('bond', 'ring', 'cage'))[source]

                                                                    A StructureGraph object describing bonding information in the crystal.

                                                                    Parameters:
                                                                    @@ -832,7 +827,7 @@

                                                                    Submodules
                                                                    -class Critic2Caller(input_script: str)[source]
                                                                    +class Critic2Caller(input_script: str)[source]

                                                                    Bases: object

                                                                    Call critic2 and store standard output for further processing.

                                                                    Run Critic2 on a given input script.

                                                                    @@ -843,7 +838,7 @@

                                                                    Submodules
                                                                    -classmethod from_chgcar(structure, chgcar=None, chgcar_ref=None, user_input_settings=None, write_cml=False, write_json=True, zpsp=None) → Self[source]
                                                                    +classmethod from_chgcar(structure, chgcar=None, chgcar_ref=None, user_input_settings=None, write_cml=False, write_json=True, zpsp=None) → Self[source]

                                                                    Run Critic2 in automatic mode on a supplied structure, charge density (chgcar) and reference charge density (chgcar_ref).

                                                                    The reason for a separate reference field is that in @@ -905,7 +900,7 @@

                                                                    Submodules
                                                                    -classmethod from_path(path, suffix='', zpsp=None) → Self[source]
                                                                    +classmethod from_path(path, suffix='', zpsp=None) → Self[source]

                                                                    Convenience method to run critic2 analysis on a folder with typical VASP output files.

                                                                    This method will:

                                                                    1. Look for files CHGCAR, AECAR0, AECAR2, POTCAR or their gzipped @@ -930,7 +925,7 @@

                                                                    Submodules
                                                                    -class CriticalPoint(index, type, frac_coords, point_group, multiplicity, field, field_gradient, coords=None, field_hessian=None)[source]
                                                                    +class CriticalPoint(index, type, frac_coords, point_group, multiplicity, field, field_gradient, coords=None, field_hessian=None)[source]

                                                                    Bases: MSONable

                                                                    Access information about a critical point and the field values at that point.

                                                                    Characterize a critical point from a topological @@ -954,7 +949,7 @@

                                                                    Submodules
                                                                    -property ellipticity[source]
                                                                    +property ellipticity[source]

                                                                    Most meaningful for bond critical points, can be physically interpreted as e.g. degree of pi-bonding in organic molecules. Consult literature for more info.

                                                                    @@ -969,13 +964,13 @@

                                                                    Submodules
                                                                    -property laplacian: float[source]
                                                                    +property laplacian: float[source]

                                                                    The Laplacian of the field at the critical point.

                                                                    -property type: CriticalPointType[source]
                                                                    +property type: CriticalPointType[source]

                                                                    Instance of CriticalPointType.

                                                                    @@ -983,39 +978,39 @@

                                                                    Submodules
                                                                    -class CriticalPointType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                    +class CriticalPointType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                    Bases: Enum

                                                                    Enum type for the different varieties of critical point.

                                                                    -bond = 'bond'[source]
                                                                    +bond = 'bond'[source]
                                                                    -cage = 'cage'[source]
                                                                    +cage = 'cage'[source]
                                                                    -nnattr = 'nnattr'[source]
                                                                    +nnattr = 'nnattr'[source]
                                                                    -nucleus = 'nucleus'[source]
                                                                    +nucleus = 'nucleus'[source]
                                                                    -ring = 'ring'[source]
                                                                    +ring = 'ring'[source]

                                                                    -get_filepath(filename, warning, path, suffix)[source]
                                                                    +get_filepath(filename, warning, path, suffix)[source]
                                                                    Parameters:
                                                                      @@ -1038,34 +1033,44 @@

                                                                      Submoduleshttps://github.com/msg-byu/enumlib and follow the instructions in the README to compile these two executables accordingly.

                                                                      If you use this module, please cite:

                                                                      -

                                                                      Gus L. W. Hart and Rodney W. Forcade, “Algorithm for generating derivative -structures,” Phys. Rev. B 77 224115 (26 June 2008)

                                                                      -

                                                                      Gus L. W. Hart and Rodney W. Forcade, “Generating derivative structures from -multilattices: Application to hcp alloys,” Phys. Rev. B 80 014120 (July 2009)

                                                                      -

                                                                      Gus L. W. Hart, Lance J. Nelson, and Rodney W. Forcade, “Generating -derivative structures at a fixed concentration,” Comp. Mat. Sci. 59 +

                                                                      +
                                                                        +

                                                                      • Gus L. W. Hart and Rodney W. Forcade, “Algorithm for generating derivative

                                                                        • +
                                                                      +

                                                                      structures,” Phys. Rev. B 77 224115 (26 June 2008)

                                                                      +
                                                                        +

                                                                      • Gus L. W. Hart and Rodney W. Forcade, “Generating derivative structures from

                                                                        • +
                                                                      +

                                                                      multilattices: Application to hcp alloys,” Phys. Rev. B 80 014120 (July 2009)

                                                                      +
                                                                        +

                                                                      • Gus L. W. Hart, Lance J. Nelson, and Rodney W. Forcade, “Generating

                                                                        • +
                                                                      +

                                                                      derivative structures at a fixed concentration,” Comp. Mat. Sci. 59 101-107 (March 2012)

                                                                      -

                                                                      Wiley S. Morgan, Gus L. W. Hart, Rodney W. Forcade, “Generating derivative -superstructures for systems with high configurational freedom,” Comp. Mat. +

                                                                        +

                                                                      • Wiley S. Morgan, Gus L. W. Hart, Rodney W. Forcade, “Generating derivative

                                                                        • +
                                                                      +

                                                                      superstructures for systems with high configurational freedom,” Comp. Mat. Sci. 136 144-149 (May 2017)

                                                                      +
                                                                      -exception EnumError[source]
                                                                      +exception EnumError[source]

                                                                      Bases: BaseException

                                                                      Error subclass for enumeration errors.

                                                                      -EnumlibAdaptor(structure, min_cell_size=1, max_cell_size=1, symm_prec=0.1, enum_precision_parameter=0.001, refine_structure=False, check_ordered_symmetry=True, timeout=None)[source]
                                                                      +EnumlibAdaptor(structure: Structure, min_cell_size: int = 1, max_cell_size: int = 1, symm_prec: float = 0.1, enum_precision_parameter: float = 0.001, refine_structure: bool = False, check_ordered_symmetry: bool = True, timeout: float | None = None) → None[source]

                                                                      An adaptor for enumlib.

                                                                      -structures[source]
                                                                      +structures[source]

                                                                      all enumerated structures.

                                                                      Type:
                                                                      -

                                                                      list

                                                                      +

                                                                      list[Structure]

                                                                      @@ -1080,7 +1085,7 @@

                                                                      Submodules
                                                                      -class BuckinghamPotential(bush_lewis_flag, pot_file)[source]
                                                                      +class BuckinghamPotential(bush_lewis_flag, pot_file)[source]

                                                                      Bases: object

                                                                      Generate the Buckingham Potential Table from the bush.lib or lewis.lib.

                                                                      Ref: @@ -1100,7 +1105,7 @@

                                                                      Submodules
                                                                      -class GulpCaller(cmd='gulp')[source]
                                                                      +class GulpCaller(cmd='gulp')[source]

                                                                      Bases: object

                                                                      Run gulp from command line.

                                                                      Initialize with the executable if not in the standard path.

                                                                      @@ -1111,7 +1116,7 @@

                                                                      Submodules
                                                                      -run(gin)[source]
                                                                      +run(gin)[source]

                                                                      Run GULP using the gin as input.

                                                                      Parameters:
                                                                      @@ -1130,7 +1135,7 @@

                                                                      Submodules
                                                                      -exception GulpConvergenceError(msg='')[source]
                                                                      +exception GulpConvergenceError(msg='')[source]

                                                                      Bases: Exception

                                                                      Exception class for GULP. Raised when proper convergence is not reached in Mott-Littleton @@ -1144,7 +1149,7 @@

                                                                      Submodules
                                                                      -exception GulpError(msg)[source]
                                                                      +exception GulpError(msg)[source]

                                                                      Bases: Exception

                                                                      Exception class for GULP. Raised when the GULP gives an error.

                                                                      @@ -1157,12 +1162,12 @@

                                                                      Submodules
                                                                      -class GulpIO[source]
                                                                      +class GulpIO[source]

                                                                      Bases: object

                                                                      To generate GULP input and process output.

                                                                      -buckingham_input(structure: Structure, keywords, library=None, uc=True, valence_dict=None)[source]
                                                                      +buckingham_input(structure: Structure, keywords, library=None, uc=True, valence_dict=None)[source]

                                                                      Get a GULP input for an oxide structure and buckingham potential from library.

                                                                      @@ -1180,7 +1185,7 @@

                                                                      Submodules
                                                                      -static buckingham_potential(structure, val_dict=None)[source]
                                                                      +static buckingham_potential(structure, val_dict=None)[source]

                                                                      Generate species, buckingham, and spring options for an oxide structure using the parameters in default libraries.

                                                                      @@ -1205,7 +1210,7 @@

                                                                      Submodules
                                                                      -static get_energy(gout: str)[source]
                                                                      +static get_energy(gout: str)[source]
                                                                      Parameters:

                                                                      gout (str) – GULP output string.

                                                                      @@ -1218,7 +1223,7 @@

                                                                      Submodules
                                                                      -static get_relaxed_structure(gout: str)[source]
                                                                      +static get_relaxed_structure(gout: str)[source]
                                                                      Parameters:

                                                                      gout (str) – GULP output string.

                                                                      @@ -1234,7 +1239,7 @@

                                                                      Submodules
                                                                      -static keyword_line(*args)[source]
                                                                      +static keyword_line(*args)[source]

                                                                      Check if the input args are proper gulp keywords and generates the 1st line of gulp input. Full keywords are expected.

                                                                      @@ -1246,7 +1251,7 @@

                                                                      Submodules
                                                                      -static library_line(file_name)[source]
                                                                      +static library_line(file_name)[source]

                                                                      Specify GULP library file to read species and potential parameters. If using library don’t specify species and potential in the input file and vice versa. Make sure the elements of @@ -1263,7 +1268,7 @@

                                                                      Submodules
                                                                      -static specie_potential_lines(structure, potential, **kwargs)[source]
                                                                      +static specie_potential_lines(structure, potential, **kwargs)[source]

                                                                      Generate GULP input species and potential string for pymatgen structure.

                                                                      Parameters:
                                                                      @@ -1293,7 +1298,7 @@

                                                                      Submodules
                                                                      -static structure_lines(structure: Structure, cell_flg: bool = True, frac_flg: bool = True, anion_shell_flg: bool = True, cation_shell_flg: bool = False, symm_flg: bool = True)[source]
                                                                      +static structure_lines(structure: Structure, cell_flg: bool = True, frac_flg: bool = True, anion_shell_flg: bool = True, cation_shell_flg: bool = False, symm_flg: bool = True)[source]

                                                                      Generate GULP input string corresponding to pymatgen structure.

                                                                      Parameters:
                                                                      @@ -1326,7 +1331,7 @@

                                                                      Submodules
                                                                      -tersoff_input(structure: Structure, periodic=False, uc=True, *keywords)[source]
                                                                      +tersoff_input(structure: Structure, periodic=False, uc=True, *keywords)[source]

                                                                      Get a GULP input with Tersoff potential for an oxide structure.

                                                                      Parameters:
                                                                      @@ -1344,7 +1349,7 @@

                                                                      Submodules
                                                                      -static tersoff_potential(structure)[source]
                                                                      +static tersoff_potential(structure)[source]

                                                                      Generate the species, Tersoff potential lines for an oxide structure.

                                                                      Parameters:
                                                                      @@ -1357,7 +1362,7 @@

                                                                      Submodules
                                                                      -class TersoffPotential(pot_file)[source]
                                                                      +class TersoffPotential(pot_file)[source]

                                                                      Bases: object

                                                                      Generate Tersoff Potential Table from “OxideTersoffPotentialentials” file.

                                                                      Init TersoffPotential.

                                                                      @@ -1365,7 +1370,7 @@

                                                                      Submodules
                                                                      -get_energy_buckingham(structure, gulp_cmd='gulp', keywords=('optimise', 'conp', 'qok'), valence_dict=None)[source]
                                                                      +get_energy_buckingham(structure, gulp_cmd='gulp', keywords=('optimise', 'conp', 'qok'), valence_dict=None)[source]

                                                                      Compute the energy of a structure using Buckingham potential.

                                                                      Parameters:
                                                                      @@ -1382,7 +1387,7 @@

                                                                      Submodules
                                                                      -get_energy_relax_structure_buckingham(structure, gulp_cmd='gulp', keywords=('optimise', 'conp'), valence_dict=None)[source]
                                                                      +get_energy_relax_structure_buckingham(structure, gulp_cmd='gulp', keywords=('optimise', 'conp'), valence_dict=None)[source]

                                                                      Relax a structure and compute the energy using Buckingham potential.

                                                                      Parameters:
                                                                      @@ -1399,7 +1404,7 @@

                                                                      Submodules
                                                                      -get_energy_tersoff(structure, gulp_cmd='gulp')[source]
                                                                      +get_energy_tersoff(structure, gulp_cmd='gulp')[source]

                                                                      Compute the energy of a structure using Tersoff potential.

                                                                      Parameters:
                                                                      @@ -1418,37 +1423,37 @@

                                                                      Submoduleshttps://www.brown.edu/Departments/Engineering/Labs/avdw/atat/.

                                                                      -class Sqs(bestsqs: Structure | IStructure, objective_function: float | str, allsqs: list, clusters: list | str, directory: str)[source]
                                                                      +class Sqs(bestsqs: Structure | IStructure, objective_function: float | str, allsqs: list, clusters: list | str, directory: str)[source]

                                                                      Bases: NamedTuple

                                                                      Return type for run_mcsqs.

                                                                      Create new instance of Sqs(bestsqs, objective_function, allsqs, clusters, directory)

                                                                      -allsqs: list[source]
                                                                      +allsqs: list[source]

                                                                      Alias for field number 2

                                                                      -bestsqs: Structure | IStructure[source]
                                                                      +bestsqs: Structure | IStructure[source]

                                                                      Alias for field number 0

                                                                      -clusters: list | str[source]
                                                                      +clusters: list | str[source]

                                                                      Alias for field number 3

                                                                      -directory: str[source]
                                                                      +directory: str[source]

                                                                      Alias for field number 4

                                                                      -objective_function: float | str[source]
                                                                      +objective_function: float | str[source]

                                                                      Alias for field number 1

                                                                      @@ -1456,7 +1461,7 @@

                                                                      Submodules
                                                                      -run_mcsqs(structure: Structure, clusters: dict[int, float], scaling: int | list[int] = 1, search_time: float = 60, directory: str | None = None, instances: int | None = None, temperature: float = 1, wr: float = 1, wn: float = 1, wd: float = 0.5, tol: float = 0.001) → Sqs[source]
                                                                      +run_mcsqs(structure: Structure, clusters: dict[int, float], scaling: int | list[int] = 1, search_time: float = 60, directory: str | None = None, instances: int | None = None, temperature: float = 1, wr: float = 1, wn: float = 1, wd: float = 0.5, tol: float = 0.001) → Sqs[source]

                                                                      Helper function for calling mcsqs with different arguments :param structure: Disordered pymatgen Structure object :type structure: Structure @@ -1518,13 +1523,13 @@

                                                                      Submodules
                                                                      -class VampireCaller(ordered_structures=None, energies=None, mc_box_size=4.0, equil_timesteps=2000, mc_timesteps=4000, save_inputs=False, hm=None, avg=True, user_input_settings=None)[source]
                                                                      +class VampireCaller(ordered_structures=None, energies=None, mc_box_size=4.0, equil_timesteps=2000, mc_timesteps=4000, save_inputs=False, hm=None, avg=True, user_input_settings=None)[source]

                                                                      Bases: object

                                                                      Run Vampire on a material with magnetic ordering and exchange parameter information to compute the critical temperature with classical Monte Carlo.

                                                                      -sgraph[source]
                                                                      +sgraph[source]

                                                                      Ground state graph.

                                                                      Type:
                                                                      @@ -1535,7 +1540,7 @@

                                                                      Submodules
                                                                      -unique_site_ids[source]
                                                                      +unique_site_ids[source]

                                                                      Maps each site to its unique identifier

                                                                      Type:
                                                                      @@ -1546,7 +1551,7 @@

                                                                      Submodules
                                                                      -nn_interactions[source]
                                                                      +nn_interactions[source]

                                                                      {i: j} pairs of NN interactions between unique sites.

                                                                      @@ -1558,7 +1563,7 @@

                                                                      Submodules
                                                                      -ex_params[source]
                                                                      +ex_params[source]

                                                                      Exchange parameter values (meV/atom)

                                                                      Type:
                                                                      @@ -1569,7 +1574,7 @@

                                                                      Submodules
                                                                      -mft_t[source]
                                                                      +mft_t[source]

                                                                      Mean field theory estimate of critical T

                                                                      Type:
                                                                      @@ -1580,7 +1585,7 @@

                                                                      Submodules
                                                                      -mat_name[source]
                                                                      +mat_name[source]

                                                                      Formula unit label for input files

                                                                      Type:
                                                                      @@ -1591,7 +1596,7 @@

                                                                      Submodules
                                                                      -mat_id_dict[source]
                                                                      +mat_id_dict[source]

                                                                      Maps sites to material id # for vampire indexing.

                                                                      @@ -1624,7 +1629,7 @@

                                                                      Submodules
                                                                      -static parse_stdout(vamp_stdout, n_mats: int) → tuple[source]
                                                                      +static parse_stdout(vamp_stdout, n_mats: int) → tuple[source]

                                                                      Parse stdout from Vampire.

                                                                      Parameters:
                                                                      @@ -1647,7 +1652,7 @@

                                                                      Submodules
                                                                      -class VampireOutput(parsed_out=None, nmats=None, critical_temp=None)[source]
                                                                      +class VampireOutput(parsed_out=None, nmats=None, critical_temp=None)[source]

                                                                      Bases: MSONable

                                                                      This class processes results from a Vampire Monte Carlo simulation and parses the critical temperature.

                                                                      diff --git a/docs/pymatgen.core.html b/docs/pymatgen.core.html index 89871d60a9e..c542405eec4 100644 --- a/docs/pymatgen.core.html +++ b/docs/pymatgen.core.html @@ -1,25 +1,23 @@ + + - pymatgen.core package — pymatgen 2025.1.23 documentation + pymatgen.core package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                      - 2025.1.23 -
                                                                      @@ -1106,6 +1101,7 @@
                                                                    • IStructure.get_sorted_structure()
                                                                    • IStructure.get_space_group_info()
                                                                    • IStructure.get_symmetric_neighbor_list()
                                                                      • +
                                                                    • IStructure.get_symmetry_dataset()
                                                                    • IStructure.interpolate()
                                                                    • IStructure.is_3d_periodic
                                                                    • IStructure.lattice
                                                                      • @@ -1465,7 +1461,7 @@

                                                                      Submodules
                                                                      -class CovalentBond(site1: Site, site2: Site)[source]
                                                                      +class CovalentBond(site1: Site, site2: Site)[source]

                                                                      Bases: object

                                                                      A covalent bond between two sites.

                                                                      Initialize a covalent bond between two sites.

                                                                      @@ -1479,7 +1475,7 @@

                                                                      Submodules
                                                                      -get_bond_order(tol: float = 0.2, default_bl: float | None = None) → float[source]
                                                                      +get_bond_order(tol: float = 0.2, default_bl: float | None = None) → float[source]

                                                                      The bond order according the distance between the two sites.

                                                                      Parameters:
                                                                      @@ -1506,7 +1502,7 @@

                                                                      Submodules
                                                                      -static is_bonded(site1: Site, site2: Site, tol: float = 0.2, bond_order: float | None = None, default_bl: float | None = None) → bool[source]
                                                                      +static is_bonded(site1: Site, site2: Site, tol: float = 0.2, bond_order: float | None = None, default_bl: float | None = None) → bool[source]

                                                                      Check if two sites are bonded, up to a certain limit.

                                                                      Parameters:
                                                                      @@ -1534,7 +1530,7 @@

                                                                      Submodules
                                                                      -property length: float[source]
                                                                      +property length: float[source]

                                                                      Length of the bond.

                                                                      @@ -1542,7 +1538,7 @@

                                                                      Submodules
                                                                      -get_bond_length(sp1: SpeciesLike, sp2: SpeciesLike, bond_order: float = 1) → float[source]
                                                                      +get_bond_length(sp1: SpeciesLike, sp2: SpeciesLike, bond_order: float = 1) → float[source]

                                                                      Get the bond length between two species.

                                                                      Parameters:
                                                                      @@ -1570,7 +1566,7 @@

                                                                      Submodules
                                                                      -get_bond_order(sp1: SpeciesLike, sp2: SpeciesLike, dist: float, tol: float = 0.2, default_bl: float | None = None) → float[source]
                                                                      +get_bond_order(sp1: SpeciesLike, sp2: SpeciesLike, dist: float, tol: float = 0.2, default_bl: float | None = None) → float[source]

                                                                      Calculate the bond order given the distance of 2 species.

                                                                      Parameters:
                                                                      @@ -1599,7 +1595,7 @@

                                                                      Submodules
                                                                      -obtain_all_bond_lengths(sp1: SpeciesLike, sp2: SpeciesLike, default_bl: float | None = None) → dict[float, float][source]
                                                                      +obtain_all_bond_lengths(sp1: SpeciesLike, sp2: SpeciesLike, default_bl: float | None = None) → dict[float, float][source]

                                                                      Obtain bond lengths for all bond orders from bond length database.

                                                                      Parameters:
                                                                      @@ -1627,10 +1623,17 @@

                                                                      Submodules
                                                                      -class ChemicalPotential(*args, **kwargs)[source]
                                                                      +class ChemicalPotential(*args, **kwargs)[source]

                                                                      Bases: dict, MSONable

                                                                      -

                                                                      Represent set of chemical potentials. Can be: multiplied/divided by a Number -multiplied by a Composition (returns an energy) added/subtracted with other ChemicalPotentials.

                                                                      +

                                                                      Represent set of chemical potentials.

                                                                      +
                                                                      +
                                                                      Can be:
                                                                        +

                                                                      • multiplied/divided by a Number

                                                                        • +

                                                                      • multiplied by a Composition (returns an energy)

                                                                        • +

                                                                      • added/subtracted with other ChemicalPotentials

                                                                        • +
                                                                      +
                                                                      +
                                                                      Parameters:
                                                                        @@ -1641,7 +1644,7 @@

                                                                        Submodules
                                                                        -get_energy(composition: Composition, strict: bool = True) → float[source]
                                                                        +get_energy(composition: Composition, strict: bool = True) → float[source]

                                                                        Calculate the energy of a composition.

                                                                        Parameters:
                                                                        @@ -1657,7 +1660,7 @@

                                                                        Submodules
                                                                        -class Composition(*args, strict: bool = False, **kwargs)[source]
                                                                        +class Composition(*args, strict: bool = False, **kwargs)[source]

                                                                        Bases: Hashable, Mapping, MSONable, Stringify

                                                                        Represents a Composition, a mapping of {element/species: amount} with enhanced functionality tailored for handling chemical compositions. The class @@ -1852,7 +1855,7 @@

                                                                        Submodules
                                                                        -add_charges_from_oxi_state_guesses(oxi_states_override: dict | None = None, target_charge: float = 0, all_oxi_states: bool = False, max_sites: int | None = None) → Self[source]
                                                                        +add_charges_from_oxi_state_guesses(oxi_states_override: dict | None = None, target_charge: float = 0, all_oxi_states: bool = False, max_sites: int | None = None) → Self[source]

                                                                        Assign oxidation states based on guessed oxidation states.

                                                                        See oxi_state_guesses for an explanation of how oxidation states are guessed. This operation uses the set of oxidation states for each site @@ -1890,7 +1893,7 @@

                                                                        Submodules
                                                                        -almost_equals(other: Composition, rtol: float = 0.1, atol: float = 1e-08) → bool[source]
                                                                        +almost_equals(other: Composition, rtol: float = 0.1, atol: float = 1e-08) → bool[source]

                                                                        Get true if compositions are equal within a tolerance.

                                                                        Parameters:
                                                                        @@ -1905,19 +1908,19 @@

                                                                        Submodules
                                                                        -property alphabetical_formula: str[source]
                                                                        +property alphabetical_formula: str[source]

                                                                        A formula string, with elements sorted by alphabetically e.g. Fe4 Li4 O16 P4.

                                                                        -amount_tolerance = 1e-08[source]
                                                                        +amount_tolerance: ClassVar[float] = 1e-08[source]
                                                                        -property anonymized_formula: str[source]
                                                                        +property anonymized_formula: str[source]

                                                                        An anonymized formula. Unique species are arranged in ordering of increasing amounts and assigned ascending alphabets. Useful for prototyping formulas. For example, all stoichiometric perovskites have @@ -1926,7 +1929,7 @@

                                                                        Submodules
                                                                        -as_dict() → dict[str, float][source]
                                                                        +as_dict() → dict[str, float][source]

                                                                        Subtly different from get_el_amt_dict in that they keys here are str(Element) instead of Element.symbol.

                                                                        @@ -1945,13 +1948,13 @@

                                                                        Submodules
                                                                        -property average_electroneg: float[source]
                                                                        +property average_electroneg: float[source]

                                                                        Average electronegativity of the composition.

                                                                        -property charge: float | None[source]
                                                                        +property charge: float | None[source]

                                                                        Total charge based on oxidation states. If any oxidation states are None or they’re all 0, returns None. Use add_charges_from_oxi_state_guesses to assign oxidation states to elements based on charge balancing.

                                                                        @@ -1959,7 +1962,7 @@

                                                                        Submodules
                                                                        -property charge_balanced: bool | None[source]
                                                                        +property charge_balanced: bool | None[source]

                                                                        True if composition is charge balanced, False otherwise. If any oxidation states are None, returns None. Use add_charges_from_oxi_state_guesses to assign oxidation states to elements.

                                                                        @@ -1967,12 +1970,12 @@

                                                                        Submodules
                                                                        -charge_balanced_tolerance = 1e-08[source]
                                                                        +charge_balanced_tolerance: ClassVar[float] = 1e-08[source]

                                                                        -property chemical_system: str[source]
                                                                        +property chemical_system: str[source]

                                                                        The chemical system of a Composition, for example “O-Si” for SiO2. Chemical system is a string of a list of elements sorted alphabetically and joined by dashes, by convention for use @@ -1981,13 +1984,13 @@

                                                                        Submodules
                                                                        -property chemical_system_set: set[str][source]
                                                                        +property chemical_system_set: set[str][source]

                                                                        The set of elements in the Composition. E.g. {“O”, “Si”} for SiO2.

                                                                        -contains_element_type(category: str) → bool[source]
                                                                        +contains_element_type(category: str) → bool[source]

                                                                        Check if Composition contains any elements matching a given category.

                                                                        Parameters:
                                                                        @@ -2007,32 +2010,32 @@

                                                                        Submodules
                                                                        -copy() → Self[source]
                                                                        +copy() → Self[source]

                                                                        A copy of the composition.

                                                                        -property element_composition: Self[source]
                                                                        +property element_composition: Self[source]

                                                                        The composition replacing any species by the corresponding element.

                                                                        -property elements: list[Element | Species | DummySpecies][source]
                                                                        +property elements: list[Element | Species | DummySpecies][source]

                                                                        List of elements in Composition.

                                                                        -property formula: str[source]
                                                                        +property formula: str[source]

                                                                        A formula string, with elements sorted by electronegativity, e.g. Li4 Fe4 P4 O16.

                                                                        -property fractional_composition: Self[source]
                                                                        +property fractional_composition: Self[source]

                                                                        The normalized composition in which the amounts of each species sum to 1. E.g. “Fe2 O3”.fractional_composition = “Fe0.4 O0.6”.

                                                                        @@ -2040,7 +2043,7 @@

                                                                        Submodules
                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                        +classmethod from_dict(dct: dict) → Self[source]

                                                                        Create a composition from a dict generated by as_dict(). Strictly not necessary given that the standard constructor already takes in such an input, but this method preserves the standard pymatgen API of having @@ -2055,7 +2058,7 @@

                                                                        Submodules
                                                                        -classmethod from_weight_dict(weight_dict: dict[SpeciesLike, float], strict: bool = True, **kwargs) → Self[source]
                                                                        +classmethod from_weight_dict(weight_dict: dict[SpeciesLike, float], strict: bool = True, **kwargs) → Self[source]

                                                                        Create a Composition based on a dict of atomic fractions calculated from a dict of weight fractions. Allows for quick creation of the class from weight-based notations commonly used in the industry, such as @@ -2083,7 +2086,7 @@

                                                                        Submodules
                                                                        -classmethod from_weights(*args, strict: bool = True, **kwargs) → Self[source]
                                                                        +classmethod from_weights(*args, strict: bool = True, **kwargs) → Self[source]

                                                                        Create a Composition from a weight-based formula.

                                                                        Parameters:
                                                                        @@ -2109,7 +2112,7 @@

                                                                        Submodules
                                                                        -get_atomic_fraction(el: SpeciesLike) → float[source]
                                                                        +get_atomic_fraction(el: SpeciesLike) → float[source]

                                                                        Calculate atomic fraction of an Element or Species.

                                                                        Parameters:
                                                                        @@ -2123,7 +2126,7 @@

                                                                        Submodules
                                                                        -get_el_amt_dict() → dict[str, float][source]
                                                                        +get_el_amt_dict() → dict[str, float][source]
                                                                        Returns:

                                                                        @@ -2140,15 +2143,15 @@

                                                                        Submodules
                                                                        -get_integer_formula_and_factor(max_denominator: int = 10000, iupac_ordering: bool = False) → tuple[str, float][source]
                                                                        +get_integer_formula_and_factor(max_denominator: int = 10000, iupac_ordering: bool = False) → tuple[str, float][source]

                                                                        Calculate an integer formula and factor.

                                                                        Parameters:

                                                                        -get_reduced_composition_and_factor() → tuple[Self, float][source]
                                                                        +get_reduced_composition_and_factor() → tuple[Self, float][source]

                                                                        Calculate a reduced composition and factor.

                                                                        Returns:
                                                                        -

                                                                        A normalized composition and a multiplicative factor, i.e., -Li4Fe4P4O16 returns (Composition(“LiFePO4”), 4).

                                                                        +

                                                                        Normalized Composition and multiplicative factor, +i.e. “Li4Fe4P4O16” returns (Composition(“LiFePO4”), 4).

                                                                        +
                                                                        +
                                                                        Return type:
                                                                        +

                                                                        tuple[Composition, float]

                                                                        -get_reduced_formula_and_factor(iupac_ordering: bool = False) → tuple[str, float][source]
                                                                        +get_reduced_formula_and_factor(iupac_ordering: bool = False) → tuple[str, float][source]

                                                                        Calculate a reduced formula and factor.

                                                                        Parameters:

                                                                        iupac_ordering (bool, optional) – Whether to order the -formula by the iupac “electronegativity” series, defined in +formula by the IUPAC “electronegativity” series, defined in Table VI of “Nomenclature of Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering effectively follows -the groups and rows of the periodic table, except the +the groups and rows of the periodic table, except for Lanthanides, Actinides and hydrogen. Note that polyanions will still be determined based on the true electronegativity of the elements.

                                                                        Returns:
                                                                        -

                                                                        A pretty normalized formula and a multiplicative factor, i.e., -Li4Fe4P4O16 returns (LiFePO4, 4).

                                                                        +

                                                                        +
                                                                        Normalized formula and multiplicative factor,

                                                                        i.e., “Li4Fe4P4O16” returns (LiFePO4, 4).

                                                                        +
                                                                        +
                                                                        +

                                                                        +
                                                                        +
                                                                        Return type:
                                                                        +

                                                                        tuple[str, float]

                                                                        -get_wt_fraction(el: SpeciesLike) → float[source]
                                                                        +get_wt_fraction(el: SpeciesLike) → float[source]

                                                                        Calculate weight fraction of an Element or Species.

                                                                        Parameters:
                                                                        @@ -2217,7 +2229,7 @@

                                                                        Submodules
                                                                        -property hill_formula: str[source]
                                                                        +property hill_formula: str[source]

                                                                        The Hill system (or Hill notation) is a system of writing empirical chemical formulas, molecular chemical formulas and components of a condensed formula such that the number of carbon atoms in a molecule is indicated first, the number of @@ -2229,19 +2241,19 @@

                                                                        Submodules
                                                                        -property is_element: bool[source]
                                                                        +property is_element: bool[source]

                                                                        True if composition is an element.

                                                                        -items() → ItemsView[Species | Element | DummySpecies, int | float][source]
                                                                        +items() → ItemsView[Species | Element | DummySpecies, int | float][source]

                                                                        Returns Dict.items() for the Composition dict.

                                                                        -property iupac_formula: str[source]
                                                                        +property iupac_formula: str[source]

                                                                        A formula string, with elements sorted by the IUPAC electronegativity ordering defined in Table VI of “Nomenclature of Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering @@ -2253,19 +2265,19 @@

                                                                        Submodules
                                                                        -property num_atoms: float[source]
                                                                        +property num_atoms: float[source]

                                                                        Total number of atoms in Composition. For negative amounts, sum of absolute values.

                                                                        -oxi_prob = None[source]
                                                                        +oxi_prob: ClassVar[dict | None] = None[source]
                                                                        -oxi_state_guesses(oxi_states_override: dict | None = None, target_charge: float = 0, all_oxi_states: bool = False, max_sites: int | None = None) → tuple[dict[str, float]][source]
                                                                        +oxi_state_guesses(oxi_states_override: dict | None = None, target_charge: float = 0, all_oxi_states: bool = False, max_sites: int | None = None) → tuple[dict[str, float]][source]

                                                                        Check if the composition is charge-balanced and returns back all charge-balanced oxidation state combinations. Composition must have integer values. Note that more num_atoms in the composition gives @@ -2311,7 +2323,7 @@

                                                                        Submodules
                                                                        -static ranked_compositions_from_indeterminate_formula(fuzzy_formula: str, lock_if_strict: bool = True) → list[Composition][source]
                                                                        +static ranked_compositions_from_indeterminate_formula(fuzzy_formula: str, lock_if_strict: bool = True) → list[Composition][source]

                                                                        Takes in a formula where capitalization might not be correctly entered, and suggests a ranked list of potential Composition matches. Author: Anubhav Jain.

                                                                        @@ -2334,21 +2346,21 @@

                                                                        Submodules
                                                                        -property reduced_composition: Self[source]
                                                                        +property reduced_composition: Self[source]

                                                                        The reduced composition, i.e. amounts normalized by greatest common denominator. E.g. “Fe4 P4 O16”.reduced_composition = “Fe P O4”.

                                                                        -property reduced_formula: str[source]
                                                                        -

                                                                        A pretty normalized formula, i.e., LiFePO4 instead of -Li4Fe4P4O16.

                                                                        +property reduced_formula: str[source] +

                                                                        A normalized formula, i.e., “LiFePO4” instead of +“Li4Fe4P4O16”.

                                                                        -remove_charges() → Self[source]
                                                                        +remove_charges() → Self[source]

                                                                        Get a new Composition with charges from each Species removed.

                                                                        Returns:
                                                                        @@ -2360,7 +2372,7 @@

                                                                        Submodules
                                                                        -replace(elem_map: dict[str, str | dict[str, float]]) → Self[source]
                                                                        +replace(elem_map: dict[str, str | dict[str, float]]) → Self[source]

                                                                        Replace elements in a composition. Returns a new Composition, leaving the old one unchanged.

                                                                        Parameters:
                                                                        @@ -2379,12 +2391,12 @@

                                                                        Submodules
                                                                        -special_formulas: ClassVar[dict[str, str]] = {'Cl': 'Cl2', 'CsO': 'Cs2O2', 'F': 'F2', 'H': 'H2', 'HO': 'H2O2', 'KO': 'K2O2', 'LiO': 'Li2O2', 'N': 'N2', 'NaO': 'Na2O2', 'O': 'O2', 'RbO': 'Rb2O2'}[source]
                                                                        +special_formulas: ClassVar[dict[str, str]] = {'Cl': 'Cl2', 'CsO': 'Cs2O2', 'F': 'F2', 'H': 'H2', 'HO': 'H2O2', 'KO': 'K2O2', 'LiO': 'Li2O2', 'N': 'N2', 'NaO': 'Na2O2', 'O': 'O2', 'RbO': 'Rb2O2'}[source]

                                                                        -property to_data_dict: dict[Literal['reduced_cell_composition', 'unit_cell_composition', 'reduced_cell_formula', 'elements', 'nelements'], Any][source]
                                                                        +property to_data_dict: dict[Literal['reduced_cell_composition', 'unit_cell_composition', 'reduced_cell_formula', 'elements', 'nelements'], Any][source]

                                                                        Returns: dict with the following keys:

                                                                        @@ -2400,7 +2412,7 @@

                                                                        Submodules
                                                                        -to_pretty_string() → str[source]
                                                                        +to_pretty_string() → str[source]
                                                                        Returns:

                                                                        Same output as __str__() but without spaces.

                                                                        @@ -2413,34 +2425,34 @@

                                                                        Submodules
                                                                        -property to_reduced_dict: dict[str, float][source]
                                                                        +property to_reduced_dict: dict[str, float][source]

                                                                        Returns: dict[str, float]: element symbols mapped to reduced amount e.g. {“Fe”: 2.0, “O”:3.0}.

                                                                        -property to_weight_dict: dict[str, float][source]
                                                                        +property to_weight_dict: dict[str, float][source]

                                                                        Returns: dict[str, float]: weight fractions of each component, e.g. {“Ti”: 0.90, “V”: 0.06, “Al”: 0.04}.

                                                                        -property total_electrons: float[source]
                                                                        +property total_electrons: float[source]

                                                                        Total number of electrons in composition.

                                                                        -property valid: bool[source]
                                                                        +property valid: bool[source]

                                                                        True if Composition contains valid elements or species and False if the Composition contains any dummy species.

                                                                        -property weight: float[source]
                                                                        +property weight: float[source]

                                                                        Total molecular weight of Composition.

                                                                        @@ -2448,24 +2460,24 @@

                                                                        Submodules
                                                                        -exception CompositionError[source]
                                                                        +exception CompositionError[source]

                                                                        Bases: Exception

                                                                        -

                                                                        Exception class for composition errors.

                                                                        +

                                                                        Composition exceptions.

                                                                        -reduce_formula(sym_amt: dict[str, float] | dict[str, int], iupac_ordering: bool = False) → tuple[str, float][source]
                                                                        -

                                                                        Helper function to reduce a sym_amt dict to a reduced formula and factor.

                                                                        +reduce_formula(sym_amt: Mapping[str, float], iupac_ordering: bool = False) → tuple[str, int][source] +

                                                                        Helper function to reduce a symbol-amount mapping.

                                                                        Parameters:
                                                                          -

                                                                        • sym_amt (dict) – {symbol: amount}.

                                                                          • +

                                                                        • sym_amt (dict[str, float]) – Symbol to amount mapping.

                                                                        • iupac_ordering (bool, optional) – Whether to order the -formula by the iupac “electronegativity” series, defined in +formula by the IUPAC “electronegativity” series, defined in Table VI of “Nomenclature of Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering effectively follows -the groups and rows of the periodic table, except the +the groups and rows of the periodic table, except for Lanthanides, Actinides and hydrogen. Note that polyanions will still be determined based on the true electronegativity of the elements.

                                                                          • @@ -2475,7 +2487,7 @@

                                                                          Submodules

                                                                          reduced formula and factor.

                                                                        Return type:
                                                                        -

                                                                        tuple[str, float]

                                                                        +

                                                                        tuple[str, int]

                                                                        @@ -2487,7 +2499,7 @@

                                                                        Submodules
                                                                        -class GrainBoundary(lattice: np.ndarray | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], rotation_axis: Tuple3Ints | Tuple4Ints, rotation_angle: float, gb_plane: Tuple3Ints, join_plane: Tuple3Ints, init_cell: Structure, vacuum_thickness: float, ab_shift: tuple[float, float], site_properties: dict[str, Any], oriented_unit_cell: Structure, validate_proximity: bool = False, coords_are_cartesian: bool = False, properties: dict | None = None)[source]
                                                                        +class GrainBoundary(lattice: np.ndarray | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], rotation_axis: Tuple3Ints | Tuple4Ints, rotation_angle: float, gb_plane: Tuple3Ints, join_plane: Tuple3Ints, init_cell: Structure, vacuum_thickness: float, ab_shift: tuple[float, float], site_properties: dict[str, Any], oriented_unit_cell: Structure, validate_proximity: bool = False, coords_are_cartesian: bool = False, properties: dict | None = None)[source]

                                                                        Bases: Structure

                                                                        Representation of grain boundary (GB). Implements additional attributes pertaining to GBs, but the init method does not actually implement any @@ -2546,7 +2558,7 @@

                                                                        Submodules
                                                                        -as_dict() → dict[source]
                                                                        +as_dict() → dict[source]
                                                                        Returns:

                                                                        Dictionary representation of GrainBoundary object.

                                                                        @@ -2556,25 +2568,25 @@

                                                                        Submodules
                                                                        -property bottom_grain: Structure[source]
                                                                        +property bottom_grain: Structure[source]

                                                                        The bottom grain (Structure) of the GB.

                                                                        -property coincidents: list[Site][source]
                                                                        +property coincidents: list[Site][source]

                                                                        A list of coincident sites.

                                                                        -copy() → Self[source]
                                                                        +copy() → Self[source]

                                                                        Make a copy of the GrainBoundary.

                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                        +classmethod from_dict(dct: dict) → Self[source]

                                                                        Generate GrainBoundary from a dict created by as_dict().

                                                                        Parameters:
                                                                        @@ -2588,7 +2600,7 @@

                                                                        Submodules
                                                                        -get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Self[source]
                                                                        +get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Self[source]

                                                                        Get a sorted copy of the Structure. The parameters have the same meaning as in list.sort. By default, sites are sorted by the electronegativity of the species. Note that Slab has to override this @@ -2608,13 +2620,13 @@

                                                                        Submodules
                                                                        -property sigma: int[source]
                                                                        +property sigma: int[source]

                                                                        The sigma value of the GB. If using ‘quick_gen’ to generate GB, this value is not valid.

                                                                        -property sigma_from_site_prop: int[source]
                                                                        +property sigma_from_site_prop: int[source]

                                                                        The sigma value of the GB from site properties. If the GB structure merge some atoms due to the atoms too close with each other, this property will not work.

                                                                        @@ -2622,7 +2634,7 @@

                                                                        Submodules
                                                                        -property top_grain: Structure[source]
                                                                        +property top_grain: Structure[source]

                                                                        The top grain (Structure) of the GB.

                                                                        @@ -2630,7 +2642,7 @@

                                                                        Submodules
                                                                        -class GrainBoundaryGenerator(initial_structure: Structure, symprec: float = 0.1, angle_tolerance: float = 1.0)[source]
                                                                        +class GrainBoundaryGenerator(initial_structure: Structure, symprec: float = 0.1, angle_tolerance: float = 1.0)[source]

                                                                        Bases: object

                                                                        Generate grain boundaries (GBs) from bulk conventional cell (FCC, BCC can from the primitive cell), and works for Cubic, Tetragonal, Orthorhombic, @@ -2667,7 +2679,7 @@

                                                                        Submodules
                                                                        -static enum_possible_plane_cubic(plane_cutoff: int, r_axis: tuple[int, int, int], r_angle: float) → dict[Literal['Twist', 'Symmetric tilt', 'Normal tilt', 'Mixed'], list[list]][source]
                                                                        +static enum_possible_plane_cubic(plane_cutoff: int, r_axis: tuple[int, int, int], r_angle: float) → dict[Literal['Twist', 'Symmetric tilt', 'Normal tilt', 'Mixed'], list[list]][source]

                                                                        Find all possible plane combinations for GBs given a rotation axis and angle for cubic system, and classify them to different categories, including “Twist”, “Symmetric tilt”, “Normal tilt”, “Mixed” GBs.

                                                                        @@ -2694,7 +2706,7 @@

                                                                        Submodules
                                                                        -static enum_sigma_cubic(cutoff: int, r_axis: tuple[int, int, int]) → dict[int, list[float]][source]
                                                                        +static enum_sigma_cubic(cutoff: int, r_axis: tuple[int, int, int]) → dict[int, list[float]][source]

                                                                        Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in cubic system. The algorithm for this code is from reference, Acta Cryst, A40,108(1984).

                                                                        @@ -2727,7 +2739,7 @@

                                                                        Submodules
                                                                        -static enum_sigma_hex(cutoff: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], c2_a2_ratio: tuple[int, int]) → dict[int, list[float]][source]
                                                                        +static enum_sigma_hex(cutoff: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], c2_a2_ratio: tuple[int, int]) → dict[int, list[float]][source]

                                                                        Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in hexagonal system. The algorithm for this code is from reference, Acta Cryst, A38,550(1982).

                                                                        @@ -2762,7 +2774,7 @@

                                                                        Submodules
                                                                        -static enum_sigma_ort(cutoff: int, r_axis: Tuple3Ints, c2_b2_a2_ratio: Tuple3Floats) → dict[int, list[float]][source]
                                                                        +static enum_sigma_ort(cutoff: int, r_axis: Tuple3Ints, c2_b2_a2_ratio: Tuple3Floats) → dict[int, list[float]][source]

                                                                        Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in orthorhombic system.

                                                                        Reference: Scipta Metallurgica 27, 291(1992).

                                                                        @@ -2798,7 +2810,7 @@

                                                                        Submodules
                                                                        -static enum_sigma_rho(cutoff: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], ratio_alpha: tuple[int, int]) → dict[int, list[float]][source]
                                                                        +static enum_sigma_rho(cutoff: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], ratio_alpha: tuple[int, int]) → dict[int, list[float]][source]

                                                                        Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in rhombohedral system. The algorithm for this code is from reference, Acta Cryst, A45,505(1989).

                                                                        @@ -2832,7 +2844,7 @@

                                                                        Submodules
                                                                        -static enum_sigma_tet(cutoff: int, r_axis: tuple[int, int, int], c2_a2_ratio: tuple[int, int]) → dict[int, list[float]][source]
                                                                        +static enum_sigma_tet(cutoff: int, r_axis: tuple[int, int, int], c2_a2_ratio: tuple[int, int]) → dict[int, list[float]][source]

                                                                        Find all possible sigma values and corresponding rotation angles within a sigma value cutoff with known rotation axis in tetragonal system. The algorithm for this code is from reference, Acta Cryst, B46,117(1990).

                                                                        @@ -2867,7 +2879,7 @@

                                                                        Submodules
                                                                        -gb_from_parameters(rotation_axis: tuple[int, int, int], rotation_angle: float, expand_times: int = 4, vacuum_thickness: float = 0.0, ab_shift: tuple[float, float] = (0, 0), normal: bool = False, ratio: list[int] | None = None, plane: tuple[int, int, int] | None = None, max_search: int = 20, tol_coi: float = 1e-08, rm_ratio: float = 0.7, quick_gen: bool = False) → GrainBoundary[source]
                                                                        +gb_from_parameters(rotation_axis: tuple[int, int, int], rotation_angle: float, expand_times: int = 4, vacuum_thickness: float = 0.0, ab_shift: tuple[float, float] = (0, 0), normal: bool = False, ratio: list[int] | None = None, plane: tuple[int, int, int] | None = None, max_search: int = 20, tol_coi: float = 1e-08, rm_ratio: float = 0.7, quick_gen: bool = False) → GrainBoundary[source]
                                                                        Parameters:
                                                                          @@ -2930,7 +2942,7 @@

                                                                          Submodules
                                                                          -get_ratio(max_denominator: int = 5, index_none: int | None = None) → list[int] | None[source]
                                                                          +get_ratio(max_denominator: int = 5, index_none: int | None = None) → list[int] | None[source]

                                                                          Find the axial ratio needed for GB generator input.

                                                                          Parameters:
                                                                          @@ -2949,7 +2961,7 @@

                                                                          Submodules
                                                                          -static get_rotation_angle_from_sigma(sigma: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], lat_type: str = 'c', ratio: tuple[int, int] | tuple[int, int, int] | None = None) → list[float][source]
                                                                          +static get_rotation_angle_from_sigma(sigma: int, r_axis: tuple[int, int, int] | tuple[int, int, int, int], lat_type: str = 'c', ratio: tuple[int, int] | tuple[int, int, int] | None = None) → list[float][source]

                                                                          Find all possible rotation angles for the given sigma value.

                                                                          Parameters:
                                                                          @@ -2987,7 +2999,7 @@

                                                                          Submodules
                                                                          -static get_trans_mat(r_axis: Tuple3Ints | Tuple4Ints, angle: float, normal: bool = False, trans_cry: NDArray | None = None, lat_type: str = 'c', ratio: list[int] | None = None, surface: Tuple3Ints | Tuple4Ints | None = None, max_search: int = 20, quick_gen: bool = False)[source]
                                                                          +static get_trans_mat(r_axis: Tuple3Ints | Tuple4Ints, angle: float, normal: bool = False, trans_cry: NDArray | None = None, lat_type: str = 'c', ratio: list[int] | None = None, surface: Tuple3Ints | Tuple4Ints | None = None, max_search: int = 20, quick_gen: bool = False)[source]

                                                                          Find the two transformation matrix for each grain from given rotation axis, GB plane, rotation angle and corresponding ratio (see explanation for ratio below). @@ -3044,7 +3056,7 @@

                                                                          Submodules
                                                                          -static reduce_mat(mat: NDArray, mag: int, r_matrix: NDArray) → NDArray[source]
                                                                          +static reduce_mat(mat: NDArray, mag: int, r_matrix: NDArray) → NDArray[source]

                                                                          Reduce integer array mat’s determinant mag times by linear combination of its row vectors, so that the new array after rotation (r_matrix) is still an integer array.

                                                                          @@ -3064,7 +3076,7 @@

                                                                          Submodules
                                                                          -static slab_from_csl(csl: NDArray, surface: Tuple3Ints, normal: bool, trans_cry: NDArray, max_search: int = 20, quick_gen: bool = False) → Matrix3D[source]
                                                                          +static slab_from_csl(csl: NDArray, surface: Tuple3Ints, normal: bool, trans_cry: NDArray, max_search: int = 20, quick_gen: bool = False) → Matrix3D[source]

                                                                          By linear operation of csl lattice vectors to get the best corresponding slab lattice. That is the area of a,b vectors (within the surface plane) is the smallest, the c vector first, has shortest length perpendicular @@ -3095,7 +3107,7 @@

                                                                          Submodules
                                                                          -static vec_to_surface(vec: Vector3D) → MillerIndex[source]
                                                                          +static vec_to_surface(vec: Vector3D) → MillerIndex[source]

                                                                          Transform a float vector to a surface miller index with integers.

                                                                          Parameters:
                                                                          @@ -3111,7 +3123,7 @@

                                                                          Submodules
                                                                          -class Interface(lattice: Lattice | NDArray, species: list[Any], coords: NDArray, site_properties: dict[str, Any], validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, in_plane_offset: tuple[float, float] = (0, 0), gap: float = 0, vacuum_over_film: float = 0, interface_properties: dict | None = None)[source]
                                                                          +class Interface(lattice: Lattice | NDArray, species: list[Any], coords: NDArray, site_properties: dict[str, Any], validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, in_plane_offset: tuple[float, float] = (0, 0), gap: float = 0, vacuum_over_film: float = 0, interface_properties: dict | None = None)[source]

                                                                          Bases: Structure

                                                                          Store data for defining an interface between two Structures.

                                                                          Make an Interface, a Structure with additional information @@ -3157,49 +3169,49 @@

                                                                          Submodules
                                                                          -as_dict() → dict[source]
                                                                          +as_dict() → dict[source]

                                                                          MSONable dict.

                                                                          -copy() → Self[source]
                                                                          +copy() → Self[source]

                                                                          Make a copy of the Interface.

                                                                          -property film: Structure[source]
                                                                          +property film: Structure[source]

                                                                          A Structure for just the film.

                                                                          -property film_indices: list[int][source]
                                                                          +property film_indices: list[int][source]

                                                                          Site indices of the film sites.

                                                                          -property film_layers: int[source]
                                                                          +property film_layers: int[source]

                                                                          Number of layers of the minimum element in the film composition.

                                                                          -property film_sites: list[Site][source]
                                                                          +property film_sites: list[Site][source]

                                                                          The film sites of the interface.

                                                                          -property film_termination: str[source]
                                                                          +property film_termination: str[source]

                                                                          Label for the film termination chemistry.

                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]
                                                                          Parameters:

                                                                          dct – dict.

                                                                          @@ -3212,7 +3224,7 @@

                                                                          Submodules
                                                                          -classmethod from_slabs(substrate_slab: Slab, film_slab: Slab, in_plane_offset: tuple[float, float] = (0, 0), gap: float = 1.6, vacuum_over_film: float = 0, interface_properties: dict | None = None, center_slab: bool = True) → Self[source]
                                                                          +classmethod from_slabs(substrate_slab: Slab, film_slab: Slab, in_plane_offset: tuple[float, float] = (0, 0), gap: float = 1.6, vacuum_over_film: float = 0, interface_properties: dict | None = None, center_slab: bool = True) → Self[source]

                                                                          Make an Interface by merging a substrate and film slabs The film a- and b-vectors will be forced to be the substrate slab’s a- and b-vectors.

                                                                          @@ -3239,13 +3251,13 @@

                                                                          Submodules
                                                                          -property gap: float[source]
                                                                          +property gap: float[source]

                                                                          The gap in Cartesian units between the film and the substrate.

                                                                          -get_shifts_based_on_adsorbate_sites(tolerance: float = 0.1) → list[tuple[float, float]][source]
                                                                          +get_shifts_based_on_adsorbate_sites(tolerance: float = 0.1) → list[tuple[float, float]][source]

                                                                          Compute possible in-plane shifts based on an adsorbate site algorithm.

                                                                          Parameters:
                                                                          @@ -3257,7 +3269,7 @@

                                                                          Submodules
                                                                          -get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Structure[source]
                                                                          +get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Structure[source]

                                                                          Get a sorted structure for the Interface. The parameters have the same meaning as in list.sort. By default, sites are sorted by the electronegativity of the species.

                                                                          @@ -3276,43 +3288,43 @@

                                                                          Submodules
                                                                          -property in_plane_offset: ndarray[source]
                                                                          +property in_plane_offset: ndarray[source]

                                                                          The shift between the film and substrate in fractional coordinates.

                                                                          -property substrate: Structure[source]
                                                                          +property substrate: Structure[source]

                                                                          A Structure for just the substrate.

                                                                          -property substrate_indices: list[int][source]
                                                                          +property substrate_indices: list[int][source]

                                                                          Site indices for the substrate atoms.

                                                                          -property substrate_layers: int[source]
                                                                          +property substrate_layers: int[source]

                                                                          Number of layers of the minimum element in the substrate composition.

                                                                          -property substrate_sites: list[Site][source]
                                                                          +property substrate_sites: list[Site][source]

                                                                          The site objects in the substrate.

                                                                          -property substrate_termination: str[source]
                                                                          +property substrate_termination: str[source]

                                                                          Label for the substrate termination chemistry.

                                                                          -property vacuum_over_film: float[source]
                                                                          +property vacuum_over_film: float[source]

                                                                          The vacuum space over the film in Cartesian units.

                                                                          @@ -3320,13 +3332,13 @@

                                                                          Submodules
                                                                          -count_layers(struct: Structure, el: Element | None = None) → int[source]
                                                                          +count_layers(struct: Structure, el: Element | None = None) → int[source]

                                                                          Count the number of layers along the c-axis.

                                                                          -fix_pbc(structure: Structure, matrix: NDArray = None) → Structure[source]
                                                                          +fix_pbc(structure: Structure, matrix: NDArray = None) → Structure[source]

                                                                          Wrap all frac_coords of the input structure within [0, 1].

                                                                          Parameters:
                                                                          @@ -3344,7 +3356,7 @@

                                                                          Submodules
                                                                          -label_termination(slab: Structure, ftol: float = 0.25, t_idx: int | None = None) → str[source]
                                                                          +label_termination(slab: Structure, ftol: float = 0.25, t_idx: int | None = None) → str[source]

                                                                          Label the slab surface termination.

                                                                          Parameters:
                                                                          @@ -3359,7 +3371,7 @@

                                                                          Submodules
                                                                          -symm_group_cubic(mat: NDArray) → list[source]
                                                                          +symm_group_cubic(mat: NDArray) → list[source]

                                                                          Obtain cubic symmetric equivalents of the list of vectors.

                                                                          Parameters:
                                                                          @@ -3377,7 +3389,7 @@

                                                                          Submodules
                                                                          -class Ion(composition: Composition, charge: float = 0.0, **kwargs)[source]
                                                                          +class Ion(composition: Composition, charge: float = 0.0, **kwargs)[source]

                                                                          Bases: Composition, MSONable, Stringify

                                                                          Just a Composition object with an additional variable to store charge.

                                                                          The net charge can either be represented as Mn++, Mn+2, Mn[2+], Mn[++], or @@ -3386,21 +3398,21 @@

                                                                          Submodules
                                                                          -property alphabetical_formula: str[source]
                                                                          +property alphabetical_formula: str[source]

                                                                          A formula string, with elements sorted by alphabetically and appended charge.

                                                                          -property anonymized_formula: str[source]
                                                                          +property anonymized_formula: str[source]

                                                                          An anonymized formula. Appends charge to the end of anonymized composition.

                                                                          -as_dict() → dict[str, float][source]
                                                                          +as_dict() → dict[str, float][source]
                                                                          Returns:

                                                                          dict with composition, as well as charge.

                                                                          @@ -3410,19 +3422,19 @@

                                                                          Submodules
                                                                          -property charge: float[source]
                                                                          +property charge: float[source]

                                                                          Charge of the ion.

                                                                          -property composition: Composition[source]
                                                                          +property composition: Composition[source]

                                                                          Composition of ion.

                                                                          -property formula: str[source]
                                                                          +property formula: str[source]

                                                                          A formula string with appended charge. The charge is written with the sign preceding the magnitude, e.g. ‘Ca1 +2’. Uncharged species have “(aq)” appended, e.g. “O2 (aq)”.

                                                                          @@ -3430,7 +3442,7 @@

                                                                          Submodules
                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]

                                                                          Generate an ion object from a dict created by as_dict().

                                                                          Parameters:
                                                                          @@ -3441,7 +3453,7 @@

                                                                          Submodules
                                                                          -classmethod from_formula(formula: str) → Self[source]
                                                                          +classmethod from_formula(formula: str) → Self[source]

                                                                          Create Ion from formula. The net charge can either be represented as Mn++, Mn+2, Mn[2+], Mn[++], or Mn[+2]. Note the order of the sign and magnitude in each representation.

                                                                          @@ -3458,7 +3470,7 @@

                                                                          Submodules
                                                                          -get_reduced_formula_and_factor(iupac_ordering: bool = False, hydrates: bool = False) → tuple[str, float][source]
                                                                          +get_reduced_formula_and_factor(iupac_ordering: bool = False, hydrates: bool = False) → tuple[str, float][source]

                                                                          Calculate a reduced formula and factor.

                                                                          Similar to Composition.get_reduced_formula_and_factor except that O-H formulas receive special handling to differentiate between hydrogen peroxide and OH-. @@ -3471,7 +3483,7 @@

                                                                          SubmodulesParameters:

                                                                          -property to_reduced_dict: dict[source]
                                                                          +property to_reduced_dict: dict[source]

                                                                          Returns: dict with element symbol and reduced amount e.g.

                                                                          @@ -3570,7 +3582,7 @@

                                                                          Submodules
                                                                          -class Lattice(matrix: ArrayLike, pbc: PbcLike = (True, True, True))[source]
                                                                          +class Lattice(matrix: ArrayLike, pbc: PbcLike = (True, True, True))[source]

                                                                          Bases: MSONable

                                                                          Essentially a matrix with conversion matrices. In general, it is assumed that lengths are in Angstrom and angles are in @@ -3598,25 +3610,25 @@

                                                                          Submodules
                                                                          -property a: float[source]
                                                                          +property a: float[source]

                                                                          a lattice parameter.

                                                                          -property abc: Vector3D[source]
                                                                          +property abc: Vector3D[source]

                                                                          Lengths of the lattice vectors, i.e. (a, b, c).

                                                                          -property alpha: float[source]
                                                                          +property alpha: float[source]

                                                                          Angle alpha of lattice in degrees.

                                                                          -property angles: Vector3D[source]
                                                                          +property angles: Vector3D[source]

                                                                          Lattice angles.

                                                                          Returns:
                                                                          @@ -3627,7 +3639,7 @@

                                                                          Submodules
                                                                          -as_dict(verbosity: int = 0) → dict[source]
                                                                          +as_dict(verbosity: int = 0) → dict[source]

                                                                          MSONable dict representation of the Lattice.

                                                                          Parameters:
                                                                          @@ -3639,31 +3651,31 @@

                                                                          Submodules
                                                                          -property b: float[source]
                                                                          +property b: float[source]

                                                                          b lattice parameter.

                                                                          -property beta: float[source]
                                                                          +property beta: float[source]

                                                                          Angle beta of lattice in degrees.

                                                                          -property c: float[source]
                                                                          +property c: float[source]

                                                                          c lattice parameter.

                                                                          -copy() → Self[source]
                                                                          +copy() → Self[source]

                                                                          Make a copy of this lattice.

                                                                          -classmethod cubic(a: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                          +classmethod cubic(a: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                          Convenience constructor for a cubic lattice.

                                                                          Parameters:
                                                                          @@ -3681,7 +3693,7 @@

                                                                          Submodules
                                                                          -d_hkl(miller_index: MillerIndex) → float[source]
                                                                          +d_hkl(miller_index: MillerIndex) → float[source]

                                                                          Get the distance between the hkl plane and the origin.

                                                                          Parameters:
                                                                          @@ -3698,7 +3710,7 @@

                                                                          Submodules
                                                                          -dot(coords_a: ArrayLike, coords_b: ArrayLike, frac_coords: bool = False) → np.ndarray[source]
                                                                          +dot(coords_a: ArrayLike, coords_b: ArrayLike, frac_coords: bool = False) → np.ndarray[source]

                                                                          Compute the scalar product of vector(s).

                                                                          Parameters:
                                                                          @@ -3716,7 +3728,7 @@

                                                                          Submodules
                                                                          -find_all_mappings(other_lattice: Self, ltol: float = 1e-05, atol: float = 1, skip_rotation_matrix: bool = False) → Iterator[tuple[Lattice, np.ndarray | None, np.ndarray]][source]
                                                                          +find_all_mappings(other_lattice: Self, ltol: float = 1e-05, atol: float = 1, skip_rotation_matrix: bool = False) → Iterator[tuple[Lattice, np.ndarray | None, np.ndarray]][source]

                                                                          Find all mappings between current lattice and another lattice.

                                                                          Parameters:
                                                                          @@ -3748,7 +3760,7 @@

                                                                          Submodules
                                                                          -find_mapping(other_lattice: Self, ltol: float = 1e-05, atol: float = 1, skip_rotation_matrix: bool = False) → tuple[Lattice, np.ndarray | None, np.ndarray] | None[source]
                                                                          +find_mapping(other_lattice: Self, ltol: float = 1e-05, atol: float = 1, skip_rotation_matrix: bool = False) → tuple[Lattice, np.ndarray | None, np.ndarray] | None[source]

                                                                          Find a mapping between current lattice and another lattice. There are an infinite number of choices of basis vectors for two entirely equivalent lattices. This method returns a mapping that maps @@ -3788,7 +3800,7 @@

                                                                          Submodules
                                                                          -classmethod from_dict(dct: dict, fmt: str | None = None, **kwargs) → Self[source]
                                                                          +classmethod from_dict(dct: dict, fmt: str | None = None, **kwargs) → Self[source]

                                                                          Create a Lattice from a dictionary.

                                                                          If fmt is None, the dict should contain the a, b, c, alpha, beta, and gamma parameters.

                                                                          @@ -3801,7 +3813,7 @@

                                                                          Submodules
                                                                          -classmethod from_parameters(a: float, b: float, c: float, alpha: float, beta: float, gamma: float, *, vesta: bool = False, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                          +classmethod from_parameters(a: float, b: float, c: float, alpha: float, beta: float, gamma: float, *, vesta: bool = False, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                          Create a Lattice using unit cell lengths (in Angstrom) and angles (in degrees).

                                                                          Parameters:
                                                                          @@ -3825,13 +3837,13 @@

                                                                          Submodules
                                                                          -property gamma: float[source]
                                                                          +property gamma: float[source]

                                                                          Angle gamma of lattice in degrees.

                                                                          -get_all_distances(frac_coords1: ArrayLike, frac_coords2: ArrayLike) → np.ndarray[source]
                                                                          +get_all_distances(frac_coords1: ArrayLike, frac_coords2: ArrayLike) → np.ndarray[source]

                                                                          Get the distances between two lists of coordinates taking into account periodic boundary conditions and the lattice. Note that this computes an MxN array of distances (i.e. the distance between each @@ -3855,7 +3867,7 @@

                                                                          Submodules
                                                                          -get_brillouin_zone() → list[list[ndarray]][source]
                                                                          +get_brillouin_zone() → list[list[ndarray]][source]

                                                                          Get the Wigner-Seitz cell for the reciprocal lattice, aka the Brillouin Zone.

                                                                          @@ -3870,7 +3882,7 @@

                                                                          Submodules
                                                                          -get_cartesian_coords(fractional_coords: ArrayLike) → np.ndarray[source]
                                                                          +get_cartesian_coords(fractional_coords: ArrayLike) → np.ndarray[source]

                                                                          Get the Cartesian coordinates given fractional coordinates.

                                                                          Parameters:
                                                                          @@ -3884,7 +3896,7 @@

                                                                          Submodules
                                                                          -get_distance_and_image(frac_coords1: ArrayLike, frac_coords2: ArrayLike, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]
                                                                          +get_distance_and_image(frac_coords1: ArrayLike, frac_coords2: ArrayLike, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]

                                                                          Get distance between two frac_coords assuming periodic boundary conditions. If the index jimage is not specified it selects the j image nearest to the i atom and returns the distance and jimage @@ -3920,14 +3932,14 @@

                                                                          Submodules
                                                                          -get_frac_coords_from_lll(lll_frac_coords: ArrayLike) → np.ndarray[source]
                                                                          +get_frac_coords_from_lll(lll_frac_coords: ArrayLike) → np.ndarray[source]

                                                                          Given fractional coordinates in the lll basis, returns corresponding fractional coordinates in the lattice basis.

                                                                          -get_fractional_coords(cart_coords: ArrayLike) → np.ndarray[source]
                                                                          +get_fractional_coords(cart_coords: ArrayLike) → np.ndarray[source]

                                                                          Get the fractional coordinates given Cartesian coordinates.

                                                                          Parameters:
                                                                          @@ -3941,14 +3953,14 @@

                                                                          Submodules
                                                                          -get_lll_frac_coords(frac_coords: ArrayLike) → np.ndarray[source]
                                                                          +get_lll_frac_coords(frac_coords: ArrayLike) → np.ndarray[source]

                                                                          Given fractional coordinates in the lattice basis, returns corresponding fractional coordinates in the lll basis.

                                                                          -get_lll_reduced_lattice(delta: float = 0.75) → Self[source]
                                                                          +get_lll_reduced_lattice(delta: float = 0.75) → Self[source]

                                                                          Lenstra-Lenstra-Lovasz lattice basis reduction.

                                                                          Parameters:
                                                                          @@ -3965,7 +3977,7 @@

                                                                          Submodules
                                                                          -get_miller_index_from_coords(coords: ArrayLike, coords_are_cartesian: bool = True, round_dp: int = 4, verbose: bool = True) → MillerIndex[source]
                                                                          +get_miller_index_from_coords(coords: ArrayLike, coords_are_cartesian: bool = True, round_dp: int = 4, verbose: bool = True) → MillerIndex[source]

                                                                          Get the Miller index of a plane from a list of site coordinates.

                                                                          A minimum of 3 sets of coordinates are required. If more than 3 sets of coordinates are given, the best plane that minimises the distance to all @@ -3996,7 +4008,7 @@

                                                                          Submodules
                                                                          -get_niggli_reduced_lattice(tol: float = 1e-05) → Self[source]
                                                                          +get_niggli_reduced_lattice(tol: float = 1e-05) → Self[source]

                                                                          Get the Niggli reduced lattice using the numerically stable algo proposed by R. W. Grosse-Kunstleve, N. K. Sauter, & P. D. Adams, Acta Crystallographica Section A Foundations of Crystallography, 2003, @@ -4017,7 +4029,7 @@

                                                                          Submodules
                                                                          -get_points_in_sphere(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results: bool = True) → list[tuple[np.ndarray, float, int, np.ndarray]] | tuple[np.ndarray, ...] | list[source]
                                                                          +get_points_in_sphere(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results: bool = True) → list[tuple[np.ndarray, float, int, np.ndarray]] | tuple[np.ndarray, ...] | list[source]

                                                                          Find all points within a sphere from the point taking into account periodic boundary conditions. This includes sites in other periodic images.

                                                                          Algorithm:

                                                                          @@ -4058,7 +4070,7 @@

                                                                          Submodules
                                                                          -get_points_in_sphere_old(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results=True) → list[tuple[np.ndarray, float, int, np.ndarray]] | tuple[list[np.ndarray], list[float], list[int], list[np.ndarray]][source]
                                                                          +get_points_in_sphere_old(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results=True) → list[tuple[np.ndarray, float, int, np.ndarray]] | tuple[list[np.ndarray], list[float], list[int], list[np.ndarray]][source]

                                                                          Find all points within a sphere from the point taking into account periodic boundary conditions. This includes sites in other periodic images. Does not support partial periodic boundary conditions.

                                                                          @@ -4100,7 +4112,7 @@

                                                                          Submodules
                                                                          -get_points_in_sphere_py(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results: bool = True) → list[tuple[np.ndarray, float, int, np.ndarray]] | list[np.ndarray][source]
                                                                          +get_points_in_sphere_py(frac_points: ArrayLike, center: ArrayLike, r: float, zip_results: bool = True) → list[tuple[np.ndarray, float, int, np.ndarray]] | list[np.ndarray][source]

                                                                          Find all points within a sphere from the point taking into account periodic boundary conditions. This includes sites in other periodic images.

                                                                          @@ -4142,7 +4154,7 @@

                                                                          Submodules
                                                                          -get_recp_symmetry_operation(symprec: float = 0.01) → list[SymmOp][source]
                                                                          +get_recp_symmetry_operation(symprec: float = 0.01) → list[SymmOp][source]

                                                                          Find the symmetric operations of the reciprocal lattice, to be used for hkl transformations.

                                                                          @@ -4154,7 +4166,7 @@

                                                                          Submodules
                                                                          -get_vector_along_lattice_directions(cart_coords: ArrayLike) → np.ndarray[source]
                                                                          +get_vector_along_lattice_directions(cart_coords: ArrayLike) → np.ndarray[source]

                                                                          Get the coordinates along lattice directions given Cartesian coordinates.

                                                                          Note, this is different than a projection of the Cartesian vector along the lattice parameters. It is simply the fractional coordinates multiplied by the @@ -4174,7 +4186,7 @@

                                                                          Submodules
                                                                          -get_wigner_seitz_cell() → list[list[ndarray]][source]
                                                                          +get_wigner_seitz_cell() → list[list[ndarray]][source]

                                                                          Get the Wigner-Seitz cell for the given lattice.

                                                                          Returns:
                                                                          @@ -4188,7 +4200,7 @@

                                                                          Submodules
                                                                          -classmethod hexagonal(a: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                          +classmethod hexagonal(a: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                          Convenience constructor for a hexagonal lattice.

                                                                          Parameters:
                                                                          @@ -4207,19 +4219,19 @@

                                                                          Submodules
                                                                          -property inv_matrix: ndarray[source]
                                                                          +property inv_matrix: ndarray[source]

                                                                          Inverse of lattice matrix.

                                                                          -property is_3d_periodic: bool[source]
                                                                          +property is_3d_periodic: bool[source]

                                                                          True if the Lattice is periodic in all directions.

                                                                          -is_hexagonal(hex_angle_tol: float = 5, hex_length_tol: float = 0.01) → bool[source]
                                                                          +is_hexagonal(hex_angle_tol: float = 5, hex_length_tol: float = 0.01) → bool[source]
                                                                          Parameters:
                                                                          -property lengths: Vector3D[source]
                                                                          +property lengths: Vector3D[source]

                                                                          Lattice lengths.

                                                                          Returns:
                                                                          @@ -4252,37 +4264,37 @@

                                                                          Submodules
                                                                          -property lll_inverse: ndarray[source]
                                                                          +property lll_inverse: ndarray[source]

                                                                          Inverse of self.lll_mapping.

                                                                          -property lll_mapping: ndarray[source]
                                                                          +property lll_mapping: ndarray[source]

                                                                          The mapping between the LLL reduced lattice and the original lattice.

                                                                          -property lll_matrix: ndarray[source]
                                                                          +property lll_matrix: ndarray[source]

                                                                          The matrix for LLL reduction.

                                                                          -property matrix: ndarray[source]
                                                                          +property matrix: ndarray[source]

                                                                          Copy of matrix representing the Lattice.

                                                                          -property metric_tensor: ndarray[source]
                                                                          +property metric_tensor: ndarray[source]

                                                                          The metric tensor of the lattice.

                                                                          -classmethod monoclinic(a: float, b: float, c: float, beta: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                          +classmethod monoclinic(a: float, b: float, c: float, beta: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                          Convenience constructor for a monoclinic lattice.

                                                                          Parameters:
                                                                          @@ -4308,7 +4320,7 @@

                                                                          Submodules
                                                                          -norm(coords: ArrayLike, frac_coords: bool = True) → np.ndarray[source]
                                                                          +norm(coords: ArrayLike, frac_coords: bool = True) → np.ndarray[source]

                                                                          Compute the norm of vector(s).

                                                                          Parameters:
                                                                          @@ -4326,7 +4338,7 @@

                                                                          Submodules
                                                                          -classmethod orthorhombic(a: float, b: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                          +classmethod orthorhombic(a: float, b: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                          Convenience constructor for an orthorhombic lattice.

                                                                          Parameters:
                                                                          @@ -4346,25 +4358,25 @@

                                                                          Submodules
                                                                          -property parameters: tuple[float, float, float, float, float, float][source]
                                                                          +property parameters: tuple[float, float, float, float, float, float][source]

                                                                          6-tuple of floats (a, b, c, alpha, beta, gamma).

                                                                          -property params_dict: dict[str, float][source]
                                                                          +property params_dict: dict[str, float][source]

                                                                          Dictionary of lattice parameters.

                                                                          -property pbc: PbcLike[source]
                                                                          +property pbc: PbcLike[source]

                                                                          Tuple defining the periodicity of the Lattice.

                                                                          -property reciprocal_lattice: Self[source]
                                                                          +property reciprocal_lattice: Self[source]

                                                                          The reciprocal lattice. Note that this is the standard reciprocal lattice used for solid state physics with a factor of 2 * pi. If you are looking for the crystallographic reciprocal lattice, @@ -4374,13 +4386,13 @@

                                                                          Submodules
                                                                          -property reciprocal_lattice_crystallographic: Self[source]
                                                                          +property reciprocal_lattice_crystallographic: Self[source]

                                                                          The crystallographic reciprocal lattice, i.e. no factor of 2 * pi.

                                                                          -classmethod rhombohedral(a: float, alpha: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                          +classmethod rhombohedral(a: float, alpha: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                          Convenience constructor for a rhombohedral lattice.

                                                                          Parameters:
                                                                          @@ -4399,7 +4411,7 @@

                                                                          Submodules
                                                                          -scale(new_volume: float) → Self[source]
                                                                          +scale(new_volume: float) → Self[source]

                                                                          Return a new Lattice with volume new_volume by performing a scaling of the lattice vectors so that length proportions and angles are preserved.

                                                                          @@ -4415,19 +4427,19 @@

                                                                          Submodules
                                                                          -selling_dist(other: Self) → float[source]
                                                                          +selling_dist(other: Self) → float[source]

                                                                          Get the minimum Selling distance between two lattices.

                                                                          -property selling_vector: ndarray[source]
                                                                          +property selling_vector: ndarray[source]

                                                                          The (1,6) array of Selling Scalars.

                                                                          -classmethod tetragonal(a: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]
                                                                          +classmethod tetragonal(a: float, c: float, pbc: PbcLike = (True, True, True)) → Self[source]

                                                                          Convenience constructor for a tetragonal lattice.

                                                                          Parameters:
                                                                          @@ -4446,7 +4458,7 @@

                                                                          Submodules
                                                                          -property volume: float[source]
                                                                          +property volume: float[source]

                                                                          Volume of the unit cell in Angstrom^3.

                                                                          @@ -4454,7 +4466,7 @@

                                                                          Submodules
                                                                          -find_neighbors(label: ndarray, nx: int, ny: int, nz: int) → list[ndarray][source]
                                                                          +find_neighbors(label: ndarray, nx: int, ny: int, nz: int) → list[ndarray][source]

                                                                          Given a cube index, find the neighbor cube indices.

                                                                          Parameters:
                                                                          @@ -4473,7 +4485,7 @@

                                                                          Submodules
                                                                          -get_integer_index(miller_index: MillerIndex, round_dp: int = 4, verbose: bool = True) → MillerIndex[source]
                                                                          +get_integer_index(miller_index: MillerIndex, round_dp: int = 4, verbose: bool = True) → MillerIndex[source]

                                                                          Attempt to convert a vector of floats to whole numbers.

                                                                          Parameters:
                                                                          @@ -4495,7 +4507,7 @@

                                                                          Submodules
                                                                          -get_points_in_spheres(all_coords: np.ndarray, center_coords: np.ndarray, r: float, pbc: bool | list[bool] | PbcLike = True, numerical_tol: float = 1e-08, lattice: Lattice | None = None, return_fcoords: bool = False) → list[list[tuple[np.ndarray, float, int, np.ndarray]]][source]
                                                                          +get_points_in_spheres(all_coords: np.ndarray, center_coords: np.ndarray, r: float, pbc: bool | list[bool] | PbcLike = True, numerical_tol: float = 1e-08, lattice: Lattice | None = None, return_fcoords: bool = False) → list[list[tuple[np.ndarray, float, int, np.ndarray]]][source]

                                                                          For each point in center_coords, get all the neighboring points in all_coords that are within the cutoff radius r.

                                                                          @@ -4526,7 +4538,7 @@

                                                                          Submodules
                                                                          -class LibxcFunc(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                          +class LibxcFunc(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                          Bases: Enum

                                                                          Enumerator with the identifiers. This object is used by Xcfunc declared in xcfunc.py to create an internal representation of the XC functional. @@ -4539,1824 +4551,1824 @@

                                                                          Submodules
                                                                          -GGA_C_AM05 = 135[source]
                                                                          +GGA_C_AM05 = 135[source]

                                                                          -GGA_C_APBE = 186[source]
                                                                          +GGA_C_APBE = 186[source]
                                                                          -GGA_C_BGCP = 39[source]
                                                                          +GGA_C_BGCP = 39[source]
                                                                          -GGA_C_FT97 = 88[source]
                                                                          +GGA_C_FT97 = 88[source]
                                                                          -GGA_C_GAM = 33[source]
                                                                          +GGA_C_GAM = 33[source]
                                                                          -GGA_C_HCTH_A = 97[source]
                                                                          +GGA_C_HCTH_A = 97[source]
                                                                          -GGA_C_LM = 137[source]
                                                                          +GGA_C_LM = 137[source]
                                                                          -GGA_C_LYP = 131[source]
                                                                          +GGA_C_LYP = 131[source]
                                                                          -GGA_C_N12 = 80[source]
                                                                          +GGA_C_N12 = 80[source]
                                                                          -GGA_C_N12_SX = 79[source]
                                                                          +GGA_C_N12_SX = 79[source]
                                                                          -GGA_C_OPTC = 200[source]
                                                                          +GGA_C_OPTC = 200[source]
                                                                          -GGA_C_OP_B88 = 87[source]
                                                                          +GGA_C_OP_B88 = 87[source]
                                                                          -GGA_C_OP_G96 = 85[source]
                                                                          +GGA_C_OP_G96 = 85[source]
                                                                          -GGA_C_OP_PBE = 86[source]
                                                                          +GGA_C_OP_PBE = 86[source]
                                                                          -GGA_C_OP_PW91 = 262[source]
                                                                          +GGA_C_OP_PW91 = 262[source]
                                                                          -GGA_C_OP_XALPHA = 84[source]
                                                                          +GGA_C_OP_XALPHA = 84[source]
                                                                          -GGA_C_P86 = 132[source]
                                                                          +GGA_C_P86 = 132[source]
                                                                          -GGA_C_PBE = 130[source]
                                                                          +GGA_C_PBE = 130[source]
                                                                          -GGA_C_PBEFE = 258[source]
                                                                          +GGA_C_PBEFE = 258[source]
                                                                          -GGA_C_PBEINT = 62[source]
                                                                          +GGA_C_PBEINT = 62[source]
                                                                          -GGA_C_PBELOC = 246[source]
                                                                          +GGA_C_PBELOC = 246[source]
                                                                          -GGA_C_PBE_JRGX = 138[source]
                                                                          +GGA_C_PBE_JRGX = 138[source]
                                                                          -GGA_C_PBE_SOL = 133[source]
                                                                          +GGA_C_PBE_SOL = 133[source]
                                                                          -GGA_C_PW91 = 134[source]
                                                                          +GGA_C_PW91 = 134[source]
                                                                          -GGA_C_Q2D = 47[source]
                                                                          +GGA_C_Q2D = 47[source]
                                                                          -GGA_C_REGTPSS = 83[source]
                                                                          +GGA_C_REGTPSS = 83[source]
                                                                          -GGA_C_REVTCA = 99[source]
                                                                          +GGA_C_REVTCA = 99[source]
                                                                          -GGA_C_RGE2 = 143[source]
                                                                          +GGA_C_RGE2 = 143[source]
                                                                          -GGA_C_SOGGA11 = 152[source]
                                                                          +GGA_C_SOGGA11 = 152[source]
                                                                          -GGA_C_SOGGA11_X = 159[source]
                                                                          +GGA_C_SOGGA11_X = 159[source]
                                                                          -GGA_C_SPBE = 89[source]
                                                                          +GGA_C_SPBE = 89[source]
                                                                          -GGA_C_TCA = 100[source]
                                                                          +GGA_C_TCA = 100[source]
                                                                          -GGA_C_WI = 148[source]
                                                                          +GGA_C_WI = 148[source]
                                                                          -GGA_C_WI0 = 153[source]
                                                                          +GGA_C_WI0 = 153[source]
                                                                          -GGA_C_WL = 147[source]
                                                                          +GGA_C_WL = 147[source]
                                                                          -GGA_C_XPBE = 136[source]
                                                                          +GGA_C_XPBE = 136[source]
                                                                          -GGA_C_ZPBEINT = 61[source]
                                                                          +GGA_C_ZPBEINT = 61[source]
                                                                          -GGA_C_ZPBESOL = 63[source]
                                                                          +GGA_C_ZPBESOL = 63[source]
                                                                          -GGA_K_ABSP1 = 506[source]
                                                                          +GGA_K_ABSP1 = 506[source]
                                                                          -GGA_K_ABSP2 = 507[source]
                                                                          +GGA_K_ABSP2 = 507[source]
                                                                          -GGA_K_APBE = 185[source]
                                                                          +GGA_K_APBE = 185[source]
                                                                          -GGA_K_APBEINT = 54[source]
                                                                          +GGA_K_APBEINT = 54[source]
                                                                          -GGA_K_BALTIN = 504[source]
                                                                          +GGA_K_BALTIN = 504[source]
                                                                          -GGA_K_DK = 516[source]
                                                                          +GGA_K_DK = 516[source]
                                                                          -GGA_K_ERNZERHOF = 520[source]
                                                                          +GGA_K_ERNZERHOF = 520[source]
                                                                          -GGA_K_FR_B88 = 514[source]
                                                                          +GGA_K_FR_B88 = 514[source]
                                                                          -GGA_K_FR_PW86 = 515[source]
                                                                          +GGA_K_FR_PW86 = 515[source]
                                                                          -GGA_K_GE2 = 501[source]
                                                                          +GGA_K_GE2 = 501[source]
                                                                          -GGA_K_GOLDEN = 502[source]
                                                                          +GGA_K_GOLDEN = 502[source]
                                                                          -GGA_K_GP85 = 510[source]
                                                                          +GGA_K_GP85 = 510[source]
                                                                          -GGA_K_GR = 508[source]
                                                                          +GGA_K_GR = 508[source]
                                                                          -GGA_K_LC94 = 521[source]
                                                                          +GGA_K_LC94 = 521[source]
                                                                          -GGA_K_LIEB = 505[source]
                                                                          +GGA_K_LIEB = 505[source]
                                                                          -GGA_K_LLP = 522[source]
                                                                          +GGA_K_LLP = 522[source]
                                                                          -GGA_K_LUDENA = 509[source]
                                                                          +GGA_K_LUDENA = 509[source]
                                                                          -GGA_K_MEYER = 57[source]
                                                                          +GGA_K_MEYER = 57[source]
                                                                          -GGA_K_OL1 = 512[source]
                                                                          +GGA_K_OL1 = 512[source]
                                                                          -GGA_K_OL2 = 513[source]
                                                                          +GGA_K_OL2 = 513[source]
                                                                          -GGA_K_PEARSON = 511[source]
                                                                          +GGA_K_PEARSON = 511[source]
                                                                          -GGA_K_PERDEW = 517[source]
                                                                          +GGA_K_PERDEW = 517[source]
                                                                          -GGA_K_REVAPBE = 55[source]
                                                                          +GGA_K_REVAPBE = 55[source]
                                                                          -GGA_K_REVAPBEINT = 53[source]
                                                                          +GGA_K_REVAPBEINT = 53[source]
                                                                          -GGA_K_TFVW = 52[source]
                                                                          +GGA_K_TFVW = 52[source]
                                                                          -GGA_K_THAKKAR = 523[source]
                                                                          +GGA_K_THAKKAR = 523[source]
                                                                          -GGA_K_TW1 = 187[source]
                                                                          +GGA_K_TW1 = 187[source]
                                                                          -GGA_K_TW2 = 188[source]
                                                                          +GGA_K_TW2 = 188[source]
                                                                          -GGA_K_TW3 = 189[source]
                                                                          +GGA_K_TW3 = 189[source]
                                                                          -GGA_K_TW4 = 190[source]
                                                                          +GGA_K_TW4 = 190[source]
                                                                          -GGA_K_VJKS = 519[source]
                                                                          +GGA_K_VJKS = 519[source]
                                                                          -GGA_K_VSK = 518[source]
                                                                          +GGA_K_VSK = 518[source]
                                                                          -GGA_K_VW = 500[source]
                                                                          +GGA_K_VW = 500[source]
                                                                          -GGA_K_YT65 = 503[source]
                                                                          +GGA_K_YT65 = 503[source]
                                                                          -GGA_XC_B97_D = 170[source]
                                                                          +GGA_XC_B97_D = 170[source]
                                                                          -GGA_XC_B97_GGA1 = 96[source]
                                                                          +GGA_XC_B97_GGA1 = 96[source]
                                                                          -GGA_XC_EDF1 = 165[source]
                                                                          +GGA_XC_EDF1 = 165[source]
                                                                          -GGA_XC_HCTH_120 = 162[source]
                                                                          +GGA_XC_HCTH_120 = 162[source]
                                                                          -GGA_XC_HCTH_147 = 163[source]
                                                                          +GGA_XC_HCTH_147 = 163[source]
                                                                          -GGA_XC_HCTH_407 = 164[source]
                                                                          +GGA_XC_HCTH_407 = 164[source]
                                                                          -GGA_XC_HCTH_407P = 93[source]
                                                                          +GGA_XC_HCTH_407P = 93[source]
                                                                          -GGA_XC_HCTH_93 = 161[source]
                                                                          +GGA_XC_HCTH_93 = 161[source]
                                                                          -GGA_XC_HCTH_P14 = 95[source]
                                                                          +GGA_XC_HCTH_P14 = 95[source]
                                                                          -GGA_XC_HCTH_P76 = 94[source]
                                                                          +GGA_XC_HCTH_P76 = 94[source]
                                                                          -GGA_XC_KT2 = 146[source]
                                                                          +GGA_XC_KT2 = 146[source]
                                                                          -GGA_XC_MOHLYP = 194[source]
                                                                          +GGA_XC_MOHLYP = 194[source]
                                                                          -GGA_XC_MOHLYP2 = 195[source]
                                                                          +GGA_XC_MOHLYP2 = 195[source]
                                                                          -GGA_XC_MPWLYP1W = 174[source]
                                                                          +GGA_XC_MPWLYP1W = 174[source]
                                                                          -GGA_XC_OBLYP_D = 67[source]
                                                                          +GGA_XC_OBLYP_D = 67[source]
                                                                          -GGA_XC_OPBE_D = 65[source]
                                                                          +GGA_XC_OPBE_D = 65[source]
                                                                          -GGA_XC_OPWLYP_D = 66[source]
                                                                          +GGA_XC_OPWLYP_D = 66[source]
                                                                          -GGA_XC_PBE1W = 173[source]
                                                                          +GGA_XC_PBE1W = 173[source]
                                                                          -GGA_XC_PBELYP1W = 175[source]
                                                                          +GGA_XC_PBELYP1W = 175[source]
                                                                          -GGA_XC_TH1 = 154[source]
                                                                          +GGA_XC_TH1 = 154[source]
                                                                          -GGA_XC_TH2 = 155[source]
                                                                          +GGA_XC_TH2 = 155[source]
                                                                          -GGA_XC_TH3 = 156[source]
                                                                          +GGA_XC_TH3 = 156[source]
                                                                          -GGA_XC_TH4 = 157[source]
                                                                          +GGA_XC_TH4 = 157[source]
                                                                          -GGA_XC_TH_FC = 197[source]
                                                                          +GGA_XC_TH_FC = 197[source]
                                                                          -GGA_XC_TH_FCFO = 198[source]
                                                                          +GGA_XC_TH_FCFO = 198[source]
                                                                          -GGA_XC_TH_FCO = 199[source]
                                                                          +GGA_XC_TH_FCO = 199[source]
                                                                          -GGA_XC_TH_FL = 196[source]
                                                                          +GGA_XC_TH_FL = 196[source]
                                                                          -GGA_XC_VV10 = 255[source]
                                                                          +GGA_XC_VV10 = 255[source]
                                                                          -GGA_XC_XLYP = 166[source]
                                                                          +GGA_XC_XLYP = 166[source]
                                                                          -GGA_X_2D_B86 = 128[source]
                                                                          +GGA_X_2D_B86 = 128[source]
                                                                          -GGA_X_2D_B86_MGC = 124[source]
                                                                          +GGA_X_2D_B86_MGC = 124[source]
                                                                          -GGA_X_2D_B88 = 127[source]
                                                                          +GGA_X_2D_B88 = 127[source]
                                                                          -GGA_X_2D_PBE = 129[source]
                                                                          +GGA_X_2D_PBE = 129[source]
                                                                          -GGA_X_AIRY = 192[source]
                                                                          +GGA_X_AIRY = 192[source]
                                                                          -GGA_X_AK13 = 56[source]
                                                                          +GGA_X_AK13 = 56[source]
                                                                          -GGA_X_AM05 = 120[source]
                                                                          +GGA_X_AM05 = 120[source]
                                                                          -GGA_X_APBE = 184[source]
                                                                          +GGA_X_APBE = 184[source]
                                                                          -GGA_X_B86 = 103[source]
                                                                          +GGA_X_B86 = 103[source]
                                                                          -GGA_X_B86_MGC = 105[source]
                                                                          +GGA_X_B86_MGC = 105[source]
                                                                          -GGA_X_B86_R = 41[source]
                                                                          +GGA_X_B86_R = 41[source]
                                                                          -GGA_X_B88 = 106[source]
                                                                          +GGA_X_B88 = 106[source]
                                                                          -GGA_X_BAYESIAN = 125[source]
                                                                          +GGA_X_BAYESIAN = 125[source]
                                                                          -GGA_X_BGCP = 38[source]
                                                                          +GGA_X_BGCP = 38[source]
                                                                          -GGA_X_BPCCAC = 98[source]
                                                                          +GGA_X_BPCCAC = 98[source]
                                                                          -GGA_X_C09X = 158[source]
                                                                          +GGA_X_C09X = 158[source]
                                                                          -GGA_X_CAP = 270[source]
                                                                          +GGA_X_CAP = 270[source]
                                                                          -GGA_X_DK87_R1 = 111[source]
                                                                          +GGA_X_DK87_R1 = 111[source]
                                                                          -GGA_X_DK87_R2 = 112[source]
                                                                          +GGA_X_DK87_R2 = 112[source]
                                                                          -GGA_X_EV93 = 35[source]
                                                                          +GGA_X_EV93 = 35[source]
                                                                          -GGA_X_FT97_A = 114[source]
                                                                          +GGA_X_FT97_A = 114[source]
                                                                          -GGA_X_FT97_B = 115[source]
                                                                          +GGA_X_FT97_B = 115[source]
                                                                          -GGA_X_G96 = 107[source]
                                                                          +GGA_X_G96 = 107[source]
                                                                          -GGA_X_GAM = 32[source]
                                                                          +GGA_X_GAM = 32[source]
                                                                          -GGA_X_HCTH_A = 34[source]
                                                                          +GGA_X_HCTH_A = 34[source]
                                                                          -GGA_X_HERMAN = 104[source]
                                                                          +GGA_X_HERMAN = 104[source]
                                                                          -GGA_X_HJS_B88 = 527[source]
                                                                          +GGA_X_HJS_B88 = 527[source]
                                                                          -GGA_X_HJS_B88_V2 = 46[source]
                                                                          +GGA_X_HJS_B88_V2 = 46[source]
                                                                          -GGA_X_HJS_B97X = 528[source]
                                                                          +GGA_X_HJS_B97X = 528[source]
                                                                          -GGA_X_HJS_PBE = 525[source]
                                                                          +GGA_X_HJS_PBE = 525[source]
                                                                          -GGA_X_HJS_PBE_SOL = 526[source]
                                                                          +GGA_X_HJS_PBE_SOL = 526[source]
                                                                          -GGA_X_HTBS = 191[source]
                                                                          +GGA_X_HTBS = 191[source]
                                                                          -GGA_X_ITYH = 529[source]
                                                                          +GGA_X_ITYH = 529[source]
                                                                          -GGA_X_KT1 = 145[source]
                                                                          +GGA_X_KT1 = 145[source]
                                                                          -GGA_X_LAG = 193[source]
                                                                          +GGA_X_LAG = 193[source]
                                                                          -GGA_X_LAMBDA_CH_N = 44[source]
                                                                          +GGA_X_LAMBDA_CH_N = 44[source]
                                                                          -GGA_X_LAMBDA_LO_N = 45[source]
                                                                          +GGA_X_LAMBDA_LO_N = 45[source]
                                                                          -GGA_X_LAMBDA_OC2_N = 40[source]
                                                                          +GGA_X_LAMBDA_OC2_N = 40[source]
                                                                          -GGA_X_LB = 160[source]
                                                                          +GGA_X_LB = 160[source]
                                                                          -GGA_X_LBM = 182[source]
                                                                          +GGA_X_LBM = 182[source]
                                                                          -GGA_X_LG93 = 113[source]
                                                                          +GGA_X_LG93 = 113[source]
                                                                          -GGA_X_LV_RPW86 = 58[source]
                                                                          +GGA_X_LV_RPW86 = 58[source]
                                                                          -GGA_X_MB88 = 149[source]
                                                                          +GGA_X_MB88 = 149[source]
                                                                          -GGA_X_MPBE = 122[source]
                                                                          +GGA_X_MPBE = 122[source]
                                                                          -GGA_X_MPW91 = 119[source]
                                                                          +GGA_X_MPW91 = 119[source]
                                                                          -GGA_X_N12 = 82[source]
                                                                          +GGA_X_N12 = 82[source]
                                                                          -GGA_X_OL2 = 183[source]
                                                                          +GGA_X_OL2 = 183[source]
                                                                          -GGA_X_OPTB88_VDW = 139[source]
                                                                          +GGA_X_OPTB88_VDW = 139[source]
                                                                          -GGA_X_OPTPBE_VDW = 141[source]
                                                                          +GGA_X_OPTPBE_VDW = 141[source]
                                                                          -GGA_X_OPTX = 110[source]
                                                                          +GGA_X_OPTX = 110[source]
                                                                          -GGA_X_PBE = 101[source]
                                                                          +GGA_X_PBE = 101[source]
                                                                          -GGA_X_PBEA = 121[source]
                                                                          +GGA_X_PBEA = 121[source]
                                                                          -GGA_X_PBEFE = 265[source]
                                                                          +GGA_X_PBEFE = 265[source]
                                                                          -GGA_X_PBEINT = 60[source]
                                                                          +GGA_X_PBEINT = 60[source]
                                                                          -GGA_X_PBEK1_VDW = 140[source]
                                                                          +GGA_X_PBEK1_VDW = 140[source]
                                                                          -GGA_X_PBE_JSJR = 126[source]
                                                                          +GGA_X_PBE_JSJR = 126[source]
                                                                          -GGA_X_PBE_MOL = 49[source]
                                                                          +GGA_X_PBE_MOL = 49[source]
                                                                          -GGA_X_PBE_R = 102[source]
                                                                          +GGA_X_PBE_R = 102[source]
                                                                          -GGA_X_PBE_SOL = 116[source]
                                                                          +GGA_X_PBE_SOL = 116[source]
                                                                          -GGA_X_PBE_TCA = 59[source]
                                                                          +GGA_X_PBE_TCA = 59[source]
                                                                          -GGA_X_PW86 = 108[source]
                                                                          +GGA_X_PW86 = 108[source]
                                                                          -GGA_X_PW91 = 109[source]
                                                                          +GGA_X_PW91 = 109[source]
                                                                          -GGA_X_Q2D = 48[source]
                                                                          +GGA_X_Q2D = 48[source]
                                                                          -GGA_X_RGE2 = 142[source]
                                                                          +GGA_X_RGE2 = 142[source]
                                                                          -GGA_X_RPBE = 117[source]
                                                                          +GGA_X_RPBE = 117[source]
                                                                          -GGA_X_RPW86 = 144[source]
                                                                          +GGA_X_RPW86 = 144[source]
                                                                          -GGA_X_SFAT = 530[source]
                                                                          +GGA_X_SFAT = 530[source]
                                                                          -GGA_X_SOGGA = 150[source]
                                                                          +GGA_X_SOGGA = 150[source]
                                                                          -GGA_X_SOGGA11 = 151[source]
                                                                          +GGA_X_SOGGA11 = 151[source]
                                                                          -GGA_X_SSB = 91[source]
                                                                          +GGA_X_SSB = 91[source]
                                                                          -GGA_X_SSB_D = 92[source]
                                                                          +GGA_X_SSB_D = 92[source]
                                                                          -GGA_X_SSB_SW = 90[source]
                                                                          +GGA_X_SSB_SW = 90[source]
                                                                          -GGA_X_VMT84_GE = 68[source]
                                                                          +GGA_X_VMT84_GE = 68[source]
                                                                          -GGA_X_VMT84_PBE = 69[source]
                                                                          +GGA_X_VMT84_PBE = 69[source]
                                                                          -GGA_X_VMT_GE = 70[source]
                                                                          +GGA_X_VMT_GE = 70[source]
                                                                          -GGA_X_VMT_PBE = 71[source]
                                                                          +GGA_X_VMT_PBE = 71[source]
                                                                          -GGA_X_WC = 118[source]
                                                                          +GGA_X_WC = 118[source]
                                                                          -GGA_X_WPBEH = 524[source]
                                                                          +GGA_X_WPBEH = 524[source]
                                                                          -GGA_X_XPBE = 123[source]
                                                                          +GGA_X_XPBE = 123[source]
                                                                          -HYB_GGA_XC_B1LYP = 416[source]
                                                                          +HYB_GGA_XC_B1LYP = 416[source]
                                                                          -HYB_GGA_XC_B1PW91 = 417[source]
                                                                          +HYB_GGA_XC_B1PW91 = 417[source]
                                                                          -HYB_GGA_XC_B1WC = 412[source]
                                                                          +HYB_GGA_XC_B1WC = 412[source]
                                                                          -HYB_GGA_XC_B3LYP = 402[source]
                                                                          +HYB_GGA_XC_B3LYP = 402[source]
                                                                          -HYB_GGA_XC_B3LYP5 = 475[source]
                                                                          +HYB_GGA_XC_B3LYP5 = 475[source]
                                                                          -HYB_GGA_XC_B3LYPs = 459[source]
                                                                          +HYB_GGA_XC_B3LYPs = 459[source]
                                                                          -HYB_GGA_XC_B3P86 = 403[source]
                                                                          +HYB_GGA_XC_B3P86 = 403[source]
                                                                          -HYB_GGA_XC_B3PW91 = 401[source]
                                                                          +HYB_GGA_XC_B3PW91 = 401[source]
                                                                          -HYB_GGA_XC_B97 = 407[source]
                                                                          +HYB_GGA_XC_B97 = 407[source]
                                                                          -HYB_GGA_XC_B97_1 = 408[source]
                                                                          +HYB_GGA_XC_B97_1 = 408[source]
                                                                          -HYB_GGA_XC_B97_1p = 266[source]
                                                                          +HYB_GGA_XC_B97_1p = 266[source]
                                                                          -HYB_GGA_XC_B97_2 = 410[source]
                                                                          +HYB_GGA_XC_B97_2 = 410[source]
                                                                          -HYB_GGA_XC_B97_3 = 414[source]
                                                                          +HYB_GGA_XC_B97_3 = 414[source]
                                                                          -HYB_GGA_XC_B97_K = 413[source]
                                                                          +HYB_GGA_XC_B97_K = 413[source]
                                                                          -HYB_GGA_XC_BHANDH = 435[source]
                                                                          +HYB_GGA_XC_BHANDH = 435[source]
                                                                          -HYB_GGA_XC_BHANDHLYP = 436[source]
                                                                          +HYB_GGA_XC_BHANDHLYP = 436[source]
                                                                          -HYB_GGA_XC_CAMY_B3LYP = 470[source]
                                                                          +HYB_GGA_XC_CAMY_B3LYP = 470[source]
                                                                          -HYB_GGA_XC_CAMY_BLYP = 455[source]
                                                                          +HYB_GGA_XC_CAMY_BLYP = 455[source]
                                                                          -HYB_GGA_XC_CAM_B3LYP = 433[source]
                                                                          +HYB_GGA_XC_CAM_B3LYP = 433[source]
                                                                          -HYB_GGA_XC_CAP0 = 477[source]
                                                                          +HYB_GGA_XC_CAP0 = 477[source]
                                                                          -HYB_GGA_XC_EDF2 = 476[source]
                                                                          +HYB_GGA_XC_EDF2 = 476[source]
                                                                          -HYB_GGA_XC_HJS_B88 = 431[source]
                                                                          +HYB_GGA_XC_HJS_B88 = 431[source]
                                                                          -HYB_GGA_XC_HJS_B97X = 432[source]
                                                                          +HYB_GGA_XC_HJS_B97X = 432[source]
                                                                          -HYB_GGA_XC_HJS_PBE = 429[source]
                                                                          +HYB_GGA_XC_HJS_PBE = 429[source]
                                                                          -HYB_GGA_XC_HJS_PBE_SOL = 430[source]
                                                                          +HYB_GGA_XC_HJS_PBE_SOL = 430[source]
                                                                          -HYB_GGA_XC_HPBEINT = 472[source]
                                                                          +HYB_GGA_XC_HPBEINT = 472[source]
                                                                          -HYB_GGA_XC_HSE03 = 427[source]
                                                                          +HYB_GGA_XC_HSE03 = 427[source]
                                                                          -HYB_GGA_XC_HSE06 = 428[source]
                                                                          +HYB_GGA_XC_HSE06 = 428[source]
                                                                          -HYB_GGA_XC_LCY_BLYP = 468[source]
                                                                          +HYB_GGA_XC_LCY_BLYP = 468[source]
                                                                          -HYB_GGA_XC_LCY_PBE = 467[source]
                                                                          +HYB_GGA_XC_LCY_PBE = 467[source]
                                                                          -HYB_GGA_XC_LC_VV10 = 469[source]
                                                                          +HYB_GGA_XC_LC_VV10 = 469[source]
                                                                          -HYB_GGA_XC_LRC_WPBE = 473[source]
                                                                          +HYB_GGA_XC_LRC_WPBE = 473[source]
                                                                          -HYB_GGA_XC_LRC_WPBEH = 465[source]
                                                                          +HYB_GGA_XC_LRC_WPBEH = 465[source]
                                                                          -HYB_GGA_XC_MB3LYP_RC04 = 437[source]
                                                                          +HYB_GGA_XC_MB3LYP_RC04 = 437[source]
                                                                          -HYB_GGA_XC_MPW3LYP = 419[source]
                                                                          +HYB_GGA_XC_MPW3LYP = 419[source]
                                                                          -HYB_GGA_XC_MPW3PW = 415[source]
                                                                          +HYB_GGA_XC_MPW3PW = 415[source]
                                                                          -HYB_GGA_XC_MPWLYP1M = 453[source]
                                                                          +HYB_GGA_XC_MPWLYP1M = 453[source]
                                                                          -HYB_GGA_XC_O3LYP = 404[source]
                                                                          +HYB_GGA_XC_O3LYP = 404[source]
                                                                          -HYB_GGA_XC_PBE0_13 = 456[source]
                                                                          +HYB_GGA_XC_PBE0_13 = 456[source]
                                                                          -HYB_GGA_XC_PBEH = 406[source]
                                                                          +HYB_GGA_XC_PBEH = 406[source]
                                                                          -HYB_GGA_XC_REVB3LYP = 454[source]
                                                                          +HYB_GGA_XC_REVB3LYP = 454[source]
                                                                          -HYB_GGA_XC_SB98_1a = 420[source]
                                                                          +HYB_GGA_XC_SB98_1a = 420[source]
                                                                          -HYB_GGA_XC_SB98_1b = 421[source]
                                                                          +HYB_GGA_XC_SB98_1b = 421[source]
                                                                          -HYB_GGA_XC_SB98_1c = 422[source]
                                                                          +HYB_GGA_XC_SB98_1c = 422[source]
                                                                          -HYB_GGA_XC_SB98_2a = 423[source]
                                                                          +HYB_GGA_XC_SB98_2a = 423[source]
                                                                          -HYB_GGA_XC_SB98_2b = 424[source]
                                                                          +HYB_GGA_XC_SB98_2b = 424[source]
                                                                          -HYB_GGA_XC_SB98_2c = 425[source]
                                                                          +HYB_GGA_XC_SB98_2c = 425[source]
                                                                          -HYB_GGA_XC_TUNED_CAM_B3LYP = 434[source]
                                                                          +HYB_GGA_XC_TUNED_CAM_B3LYP = 434[source]
                                                                          -HYB_GGA_XC_WB97 = 463[source]
                                                                          +HYB_GGA_XC_WB97 = 463[source]
                                                                          -HYB_GGA_XC_WB97X = 464[source]
                                                                          +HYB_GGA_XC_WB97X = 464[source]
                                                                          -HYB_GGA_XC_WB97X_D = 471[source]
                                                                          +HYB_GGA_XC_WB97X_D = 471[source]
                                                                          -HYB_GGA_XC_WB97X_V = 466[source]
                                                                          +HYB_GGA_XC_WB97X_V = 466[source]
                                                                          -HYB_GGA_XC_X3LYP = 411[source]
                                                                          +HYB_GGA_XC_X3LYP = 411[source]
                                                                          -HYB_GGA_XC_mPW1K = 405[source]
                                                                          +HYB_GGA_XC_mPW1K = 405[source]
                                                                          -HYB_GGA_XC_mPW1PW = 418[source]
                                                                          +HYB_GGA_XC_mPW1PW = 418[source]
                                                                          -HYB_GGA_X_N12_SX = 81[source]
                                                                          +HYB_GGA_X_N12_SX = 81[source]
                                                                          -HYB_GGA_X_SOGGA11_X = 426[source]
                                                                          +HYB_GGA_X_SOGGA11_X = 426[source]
                                                                          -HYB_MGGA_XC_B86B95 = 441[source]
                                                                          +HYB_MGGA_XC_B86B95 = 441[source]
                                                                          -HYB_MGGA_XC_B88B95 = 440[source]
                                                                          +HYB_MGGA_XC_B88B95 = 440[source]
                                                                          -HYB_MGGA_XC_BB1K = 443[source]
                                                                          +HYB_MGGA_XC_BB1K = 443[source]
                                                                          -HYB_MGGA_XC_M05 = 438[source]
                                                                          +HYB_MGGA_XC_M05 = 438[source]
                                                                          -HYB_MGGA_XC_M05_2X = 439[source]
                                                                          +HYB_MGGA_XC_M05_2X = 439[source]
                                                                          -HYB_MGGA_XC_M06 = 449[source]
                                                                          +HYB_MGGA_XC_M06 = 449[source]
                                                                          -HYB_MGGA_XC_M06_2X = 450[source]
                                                                          +HYB_MGGA_XC_M06_2X = 450[source]
                                                                          -HYB_MGGA_XC_M06_HF = 444[source]
                                                                          +HYB_MGGA_XC_M06_HF = 444[source]
                                                                          -HYB_MGGA_XC_M08_HX = 460[source]
                                                                          +HYB_MGGA_XC_M08_HX = 460[source]
                                                                          -HYB_MGGA_XC_M08_SO = 461[source]
                                                                          +HYB_MGGA_XC_M08_SO = 461[source]
                                                                          -HYB_MGGA_XC_M11 = 462[source]
                                                                          +HYB_MGGA_XC_M11 = 462[source]
                                                                          -HYB_MGGA_XC_MPW1B95 = 445[source]
                                                                          +HYB_MGGA_XC_MPW1B95 = 445[source]
                                                                          -HYB_MGGA_XC_MPWB1K = 446[source]
                                                                          +HYB_MGGA_XC_MPWB1K = 446[source]
                                                                          -HYB_MGGA_XC_PW6B95 = 451[source]
                                                                          +HYB_MGGA_XC_PW6B95 = 451[source]
                                                                          -HYB_MGGA_XC_PW86B95 = 442[source]
                                                                          +HYB_MGGA_XC_PW86B95 = 442[source]
                                                                          -HYB_MGGA_XC_PWB6K = 452[source]
                                                                          +HYB_MGGA_XC_PWB6K = 452[source]
                                                                          -HYB_MGGA_XC_REVTPSSH = 458[source]
                                                                          +HYB_MGGA_XC_REVTPSSH = 458[source]
                                                                          -HYB_MGGA_XC_TPSSH = 457[source]
                                                                          +HYB_MGGA_XC_TPSSH = 457[source]
                                                                          -HYB_MGGA_XC_WB97M_V = 531[source]
                                                                          +HYB_MGGA_XC_WB97M_V = 531[source]
                                                                          -HYB_MGGA_XC_X1B95 = 447[source]
                                                                          +HYB_MGGA_XC_X1B95 = 447[source]
                                                                          -HYB_MGGA_XC_XB1K = 448[source]
                                                                          +HYB_MGGA_XC_XB1K = 448[source]
                                                                          -HYB_MGGA_X_DLDF = 36[source]
                                                                          +HYB_MGGA_X_DLDF = 36[source]
                                                                          -HYB_MGGA_X_MN12_SX = 248[source]
                                                                          +HYB_MGGA_X_MN12_SX = 248[source]
                                                                          -HYB_MGGA_X_MN15 = 268[source]
                                                                          +HYB_MGGA_X_MN15 = 268[source]
                                                                          -HYB_MGGA_X_MS2H = 224[source]
                                                                          +HYB_MGGA_X_MS2H = 224[source]
                                                                          -HYB_MGGA_X_MVSH = 474[source]
                                                                          +HYB_MGGA_X_MVSH = 474[source]
                                                                          -HYB_MGGA_X_SCAN0 = 264[source]
                                                                          +HYB_MGGA_X_SCAN0 = 264[source]
                                                                          -LDA_C_1D_CSC = 18[source]
                                                                          +LDA_C_1D_CSC = 18[source]
                                                                          -LDA_C_1D_LOOS = 26[source]
                                                                          +LDA_C_1D_LOOS = 26[source]
                                                                          -LDA_C_2D_AMGB = 15[source]
                                                                          +LDA_C_2D_AMGB = 15[source]
                                                                          -LDA_C_2D_PRM = 16[source]
                                                                          +LDA_C_2D_PRM = 16[source]
                                                                          -LDA_C_GL = 5[source]
                                                                          +LDA_C_GL = 5[source]
                                                                          -LDA_C_GOMBAS = 24[source]
                                                                          +LDA_C_GOMBAS = 24[source]
                                                                          -LDA_C_HL = 4[source]
                                                                          +LDA_C_HL = 4[source]
                                                                          -LDA_C_ML1 = 22[source]
                                                                          +LDA_C_ML1 = 22[source]
                                                                          -LDA_C_ML2 = 23[source]
                                                                          +LDA_C_ML2 = 23[source]
                                                                          -LDA_C_OB_PW = 14[source]
                                                                          +LDA_C_OB_PW = 14[source]
                                                                          -LDA_C_OB_PZ = 11[source]
                                                                          +LDA_C_OB_PZ = 11[source]
                                                                          -LDA_C_PW = 12[source]
                                                                          +LDA_C_PW = 12[source]
                                                                          -LDA_C_PW_MOD = 13[source]
                                                                          +LDA_C_PW_MOD = 13[source]
                                                                          -LDA_C_PW_RPA = 25[source]
                                                                          +LDA_C_PW_RPA = 25[source]
                                                                          -LDA_C_PZ = 9[source]
                                                                          +LDA_C_PZ = 9[source]
                                                                          -LDA_C_PZ_MOD = 10[source]
                                                                          +LDA_C_PZ_MOD = 10[source]
                                                                          -LDA_C_RC04 = 27[source]
                                                                          +LDA_C_RC04 = 27[source]
                                                                          -LDA_C_RPA = 3[source]
                                                                          +LDA_C_RPA = 3[source]
                                                                          -LDA_C_VWN = 7[source]
                                                                          +LDA_C_VWN = 7[source]
                                                                          -LDA_C_VWN_1 = 28[source]
                                                                          +LDA_C_VWN_1 = 28[source]
                                                                          -LDA_C_VWN_2 = 29[source]
                                                                          +LDA_C_VWN_2 = 29[source]
                                                                          -LDA_C_VWN_3 = 30[source]
                                                                          +LDA_C_VWN_3 = 30[source]
                                                                          -LDA_C_VWN_4 = 31[source]
                                                                          +LDA_C_VWN_4 = 31[source]
                                                                          -LDA_C_VWN_RPA = 8[source]
                                                                          +LDA_C_VWN_RPA = 8[source]
                                                                          -LDA_C_WIGNER = 2[source]
                                                                          +LDA_C_WIGNER = 2[source]
                                                                          -LDA_C_XALPHA = 6[source]
                                                                          +LDA_C_XALPHA = 6[source]
                                                                          -LDA_C_vBH = 17[source]
                                                                          +LDA_C_vBH = 17[source]
                                                                          -LDA_K_LP = 51[source]
                                                                          +LDA_K_LP = 51[source]
                                                                          -LDA_K_TF = 50[source]
                                                                          +LDA_K_TF = 50[source]
                                                                          -LDA_X = 1[source]
                                                                          +LDA_X = 1[source]
                                                                          -LDA_XC_KSDT = 259[source]
                                                                          +LDA_XC_KSDT = 259[source]
                                                                          -LDA_XC_TETER93 = 20[source]
                                                                          +LDA_XC_TETER93 = 20[source]
                                                                          -LDA_XC_ZLP = 43[source]
                                                                          +LDA_XC_ZLP = 43[source]
                                                                          -LDA_X_1D = 21[source]
                                                                          +LDA_X_1D = 21[source]
                                                                          -LDA_X_2D = 19[source]
                                                                          +LDA_X_2D = 19[source]
                                                                          -MGGA_C_BC95 = 240[source]
                                                                          +MGGA_C_BC95 = 240[source]
                                                                          -MGGA_C_CC06 = 229[source]
                                                                          +MGGA_C_CC06 = 229[source]
                                                                          -MGGA_C_CS = 72[source]
                                                                          +MGGA_C_CS = 72[source]
                                                                          -MGGA_C_DLDF = 37[source]
                                                                          +MGGA_C_DLDF = 37[source]
                                                                          -MGGA_C_M05 = 237[source]
                                                                          +MGGA_C_M05 = 237[source]
                                                                          -MGGA_C_M05_2X = 238[source]
                                                                          +MGGA_C_M05_2X = 238[source]
                                                                          -MGGA_C_M06 = 235[source]
                                                                          +MGGA_C_M06 = 235[source]
                                                                          -MGGA_C_M06_2X = 236[source]
                                                                          +MGGA_C_M06_2X = 236[source]
                                                                          -MGGA_C_M06_HF = 234[source]
                                                                          +MGGA_C_M06_HF = 234[source]
                                                                          -MGGA_C_M06_L = 233[source]
                                                                          +MGGA_C_M06_L = 233[source]
                                                                          -MGGA_C_M08_HX = 78[source]
                                                                          +MGGA_C_M08_HX = 78[source]
                                                                          -MGGA_C_M08_SO = 77[source]
                                                                          +MGGA_C_M08_SO = 77[source]
                                                                          -MGGA_C_M11 = 76[source]
                                                                          +MGGA_C_M11 = 76[source]
                                                                          -MGGA_C_M11_L = 75[source]
                                                                          +MGGA_C_M11_L = 75[source]
                                                                          -MGGA_C_MN12_L = 74[source]
                                                                          +MGGA_C_MN12_L = 74[source]
                                                                          -MGGA_C_MN12_SX = 73[source]
                                                                          +MGGA_C_MN12_SX = 73[source]
                                                                          -MGGA_C_MN15 = 269[source]
                                                                          +MGGA_C_MN15 = 269[source]
                                                                          -MGGA_C_MN15_L = 261[source]
                                                                          +MGGA_C_MN15_L = 261[source]
                                                                          -MGGA_C_PKZB = 239[source]
                                                                          +MGGA_C_PKZB = 239[source]
                                                                          -MGGA_C_REVTPSS = 241[source]
                                                                          +MGGA_C_REVTPSS = 241[source]
                                                                          -MGGA_C_SCAN = 267[source]
                                                                          +MGGA_C_SCAN = 267[source]
                                                                          -MGGA_C_TPSS = 231[source]
                                                                          +MGGA_C_TPSS = 231[source]
                                                                          -MGGA_C_TPSSLOC = 247[source]
                                                                          +MGGA_C_TPSSLOC = 247[source]
                                                                          -MGGA_C_VSXC = 232[source]
                                                                          +MGGA_C_VSXC = 232[source]
                                                                          -MGGA_XC_B97M_V = 254[source]
                                                                          +MGGA_XC_B97M_V = 254[source]
                                                                          -MGGA_XC_OTPSS_D = 64[source]
                                                                          +MGGA_XC_OTPSS_D = 64[source]
                                                                          -MGGA_XC_TPSSLYP1W = 242[source]
                                                                          +MGGA_XC_TPSSLYP1W = 242[source]
                                                                          -MGGA_XC_ZLP = 42[source]
                                                                          +MGGA_XC_ZLP = 42[source]
                                                                          -MGGA_X_2D_PRHG07 = 210[source]
                                                                          +MGGA_X_2D_PRHG07 = 210[source]
                                                                          -MGGA_X_2D_PRHG07_PRP10 = 211[source]
                                                                          +MGGA_X_2D_PRHG07_PRP10 = 211[source]
                                                                          -MGGA_X_BJ06 = 207[source]
                                                                          +MGGA_X_BJ06 = 207[source]
                                                                          -MGGA_X_BLOC = 244[source]
                                                                          +MGGA_X_BLOC = 244[source]
                                                                          -MGGA_X_BR89 = 206[source]
                                                                          +MGGA_X_BR89 = 206[source]
                                                                          -MGGA_X_GVT4 = 204[source]
                                                                          +MGGA_X_GVT4 = 204[source]
                                                                          -MGGA_X_LTA = 201[source]
                                                                          +MGGA_X_LTA = 201[source]
                                                                          -MGGA_X_M05 = 214[source]
                                                                          +MGGA_X_M05 = 214[source]
                                                                          -MGGA_X_M05_2X = 215[source]
                                                                          +MGGA_X_M05_2X = 215[source]
                                                                          -MGGA_X_M06 = 217[source]
                                                                          +MGGA_X_M06 = 217[source]
                                                                          -MGGA_X_M06_2X = 218[source]
                                                                          +MGGA_X_M06_2X = 218[source]
                                                                          -MGGA_X_M06_HF = 216[source]
                                                                          +MGGA_X_M06_HF = 216[source]
                                                                          -MGGA_X_M06_L = 203[source]
                                                                          +MGGA_X_M06_L = 203[source]
                                                                          -MGGA_X_M08_HX = 219[source]
                                                                          +MGGA_X_M08_HX = 219[source]
                                                                          -MGGA_X_M08_SO = 220[source]
                                                                          +MGGA_X_M08_SO = 220[source]
                                                                          -MGGA_X_M11 = 225[source]
                                                                          +MGGA_X_M11 = 225[source]
                                                                          -MGGA_X_M11_L = 226[source]
                                                                          +MGGA_X_M11_L = 226[source]
                                                                          -MGGA_X_MBEEF = 249[source]
                                                                          +MGGA_X_MBEEF = 249[source]
                                                                          -MGGA_X_MBEEFVDW = 250[source]
                                                                          +MGGA_X_MBEEFVDW = 250[source]
                                                                          -MGGA_X_MK00 = 230[source]
                                                                          +MGGA_X_MK00 = 230[source]
                                                                          -MGGA_X_MK00B = 243[source]
                                                                          +MGGA_X_MK00B = 243[source]
                                                                          -MGGA_X_MN12_L = 227[source]
                                                                          +MGGA_X_MN12_L = 227[source]
                                                                          -MGGA_X_MN15_L = 260[source]
                                                                          +MGGA_X_MN15_L = 260[source]
                                                                          -MGGA_X_MODTPSS = 245[source]
                                                                          +MGGA_X_MODTPSS = 245[source]
                                                                          -MGGA_X_MS0 = 221[source]
                                                                          +MGGA_X_MS0 = 221[source]
                                                                          -MGGA_X_MS1 = 222[source]
                                                                          +MGGA_X_MS1 = 222[source]
                                                                          -MGGA_X_MS2 = 223[source]
                                                                          +MGGA_X_MS2 = 223[source]
                                                                          -MGGA_X_MVS = 257[source]
                                                                          +MGGA_X_MVS = 257[source]
                                                                          -MGGA_X_PKZB = 213[source]
                                                                          +MGGA_X_PKZB = 213[source]
                                                                          -MGGA_X_REVTPSS = 212[source]
                                                                          +MGGA_X_REVTPSS = 212[source]
                                                                          -MGGA_X_RPP09 = 209[source]
                                                                          +MGGA_X_RPP09 = 209[source]
                                                                          -MGGA_X_SCAN = 263[source]
                                                                          +MGGA_X_SCAN = 263[source]
                                                                          -MGGA_X_TAU_HCTH = 205[source]
                                                                          +MGGA_X_TAU_HCTH = 205[source]
                                                                          -MGGA_X_TB09 = 208[source]
                                                                          +MGGA_X_TB09 = 208[source]
                                                                          -MGGA_X_TPSS = 202[source]
                                                                          +MGGA_X_TPSS = 202[source]
                                                                          -static all_families()[source]
                                                                          +static all_families()[source]

                                                                          List of strings with the libxc families. Note that XC_FAMILY if removed from the string e.g. XC_FAMILY_LDA becomes LDA.

                                                                          -static all_kinds()[source]
                                                                          +static all_kinds()[source]

                                                                          List of strings with the libxc kinds. Also in this case, the string is obtained by remove the XC_ prefix. XC_CORRELATION –> CORRELATION.

                                                                          @@ -6364,80 +6376,80 @@

                                                                          Submodules
                                                                          -as_dict() → dict[source]
                                                                          +as_dict() → dict[source]

                                                                          Serialize to MSONable dict representation, e.g. to write to disk as JSON.

                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]

                                                                          Deserialize from MSONable dict representation.

                                                                          -property info_dict[source]
                                                                          +property info_dict[source]

                                                                          Dictionary with metadata. see libxc_docs.json.

                                                                          -property is_c_kind: bool[source]
                                                                          +property is_c_kind: bool[source]

                                                                          True if this is a correlation-only functional.

                                                                          -property is_gga_family: bool[source]
                                                                          +property is_gga_family: bool[source]

                                                                          True if this functional belongs to the GGA family.

                                                                          -property is_hyb_gga_family: bool[source]
                                                                          +property is_hyb_gga_family: bool[source]

                                                                          True if this functional belongs to the hybrid + GGA family.

                                                                          -property is_hyb_mgga_family: bool[source]
                                                                          +property is_hyb_mgga_family: bool[source]

                                                                          True if this functional belongs to the hybrid + meta-GGA family.

                                                                          -property is_k_kind: bool[source]
                                                                          +property is_k_kind: bool[source]

                                                                          True if this is a kinetic functional.

                                                                          -property is_lda_family: bool[source]
                                                                          +property is_lda_family: bool[source]

                                                                          True if this functional belongs to the LDA family.

                                                                          -property is_mgga_family: bool[source]
                                                                          +property is_mgga_family: bool[source]

                                                                          True if this functional belongs to the meta-GGA family.

                                                                          -property is_x_kind: bool[source]
                                                                          +property is_x_kind: bool[source]

                                                                          True if this is an exchange-only functional.

                                                                          -property is_xc_kind: bool[source]
                                                                          +property is_xc_kind: bool[source]

                                                                          True if this is a exchange+correlation functional.

                                                                          -to_json() → str[source]
                                                                          +to_json() → str[source]

                                                                          Get a JSON string representation of the LibxcFunc.

                                                                          @@ -6450,7 +6462,7 @@

                                                                          Submodules
                                                                          -class MolecularOrbitals(formula: str)[source]
                                                                          +class MolecularOrbitals(formula: str)[source]

                                                                          Bases: object

                                                                          Represents the character of bands in a solid. The input is a chemical formula, since no structural characteristics are taken into account.

                                                                          @@ -6471,31 +6483,31 @@

                                                                          Submodules
                                                                          -composition[source]
                                                                          +composition[source]

                                                                          the composition as a dictionary. Ex: {‘Sr’: 1, ‘Ti’: 1, ‘O’, 3}

                                                                          -elements[source]
                                                                          +elements[source]

                                                                          the dictionary keys for the composition

                                                                          -elec_neg[source]
                                                                          +elec_neg[source]

                                                                          the maximum pairwise electronegativity difference

                                                                          -aos[source]
                                                                          +aos[source]

                                                                          the constituent atomic orbitals for each element as a dictionary

                                                                          -band_edges[source]
                                                                          +band_edges[source]

                                                                          dictionary containing the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and whether the material is predicted to be a metal

                                                                          @@ -6503,7 +6515,7 @@

                                                                          Submodules
                                                                          -aos_as_list() → list[tuple[str, str, float]][source]
                                                                          +aos_as_list() → list[tuple[str, str, float]][source]

                                                                          The orbitals energies in eV are represented as [[‘O’, ‘1s’, -18.758245], [‘O’, ‘2s’, -0.871362], [‘O’, ‘2p’, -0.338381]] Data is obtained from @@ -6517,7 +6529,7 @@

                                                                          Submodules
                                                                          -max_electronegativity() → float[source]
                                                                          +max_electronegativity() → float[source]
                                                                          Returns:

                                                                          The maximum pairwise electronegativity difference.

                                                                          @@ -6527,7 +6539,7 @@

                                                                          Submodules
                                                                          -obtain_band_edges() → dict[str, Any][source]
                                                                          +obtain_band_edges() → dict[str, Any][source]

                                                                          Fill up the atomic orbitals with available electrons.

                                                                          Returns:
                                                                          @@ -6544,7 +6556,7 @@

                                                                          Submodules
                                                                          -class MagSymmOp(affine_transformation_matrix: ArrayLike, time_reversal: Literal[-1, 1], tol: float = 0.01)[source]
                                                                          +class MagSymmOp(affine_transformation_matrix: ArrayLike, time_reversal: Literal[-1, 1], tol: float = 0.01)[source]

                                                                          Bases: SymmOp

                                                                          Thin wrapper around SymmOp to extend it to support magnetic symmetry by including a time reversal operator. Magnetic symmetry is similar to conventional crystal symmetry, except @@ -6566,20 +6578,20 @@

                                                                          Submodules
                                                                          -as_dict() → dict[str, Any][source]
                                                                          +as_dict() → dict[str, Any][source]

                                                                          MSONable dict.

                                                                          -as_xyzt_str() → str[source]
                                                                          +as_xyzt_str() → str[source]

                                                                          Get a string of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’, ‘-y+1/2, x+1/2, z+1/2, +1’, etc. Only works for integer rotation matrices.

                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]
                                                                          Parameters:

                                                                          dct – dict.

                                                                          @@ -6592,7 +6604,7 @@

                                                                          Submodules
                                                                          -static from_rotation_and_translation_and_time_reversal(rotation_matrix: ArrayLike = ((1, 0, 0), (0, 1, 0), (0, 0, 1)), translation_vec: ArrayLike = (0, 0, 0), time_reversal: Literal[-1, 1] = 1, tol: float = 0.1) → MagSymmOp[source]
                                                                          +static from_rotation_and_translation_and_time_reversal(rotation_matrix: ArrayLike = ((1, 0, 0), (0, 1, 0), (0, 0, 1)), translation_vec: ArrayLike = (0, 0, 0), time_reversal: Literal[-1, 1] = 1, tol: float = 0.1) → MagSymmOp[source]

                                                                          Create a symmetry operation from a rotation matrix, translation vector and time reversal operator.

                                                                          @@ -6612,7 +6624,7 @@

                                                                          Submodules
                                                                          -classmethod from_symmop(symmop: SymmOp, time_reversal: Literal[-1, 1]) → Self[source]
                                                                          +classmethod from_symmop(symmop: SymmOp, time_reversal: Literal[-1, 1]) → Self[source]

                                                                          Initialize a MagSymmOp from a SymmOp and time reversal operator.

                                                                          Parameters:
                                                                          @@ -6629,7 +6641,7 @@

                                                                          Submodules
                                                                          -classmethod from_xyzt_str(xyzt_str: str) → Self[source]
                                                                          +classmethod from_xyzt_str(xyzt_str: str) → Self[source]
                                                                          Parameters:

                                                                          xyzt_str (str) – of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’, @@ -6643,7 +6655,7 @@

                                                                          Submodules
                                                                          -operate_magmom(magmom: Magmom) → Magmom[source]
                                                                          +operate_magmom(magmom: Magmom) → Magmom[source]

                                                                          Apply time reversal operator on the magnetic moment. Note that magnetic moments transform as axial vectors, not polar vectors.

                                                                          See ‘Symmetry and magnetic structures’, Rodríguez-Carvajal and @@ -6665,18 +6677,18 @@

                                                                          Submodules
                                                                          -class SymmOp(affine_transformation_matrix: ArrayLike, tol: float = 0.01)[source]
                                                                          +class SymmOp(affine_transformation_matrix: ArrayLike, tol: float = 0.01)[source]

                                                                          Bases: MSONable

                                                                          A symmetry operation in Cartesian space. Consists of a rotation plus a translation. Implementation is as an affine transformation matrix of rank 4 for efficiency. Read: https://wikipedia.org/wiki/Affine_transformation.

                                                                          -affine_matrix[source]
                                                                          +affine_matrix[source]

                                                                          A 4x4 array representing the symmetry operation.

                                                                          Type:
                                                                          -

                                                                          np.ndarray

                                                                          +

                                                                          NDArray

                                                                          @@ -6699,7 +6711,7 @@

                                                                          Submodules
                                                                          -apply_rotation_only(vector: ArrayLike) → np.ndarray[source]
                                                                          +apply_rotation_only(vector: ArrayLike) → NDArray[source]

                                                                          Vectors should only be operated by the rotation matrix and not the translation vector.

                                                                          @@ -6711,7 +6723,7 @@

                                                                          Submodules +are_symmetrically_related(point_a: ArrayLike, point_b: ArrayLike, tol: float = 0.001) → bool[source]

                                                                          Check if two points are symmetrically related.

                                                                          Parameters:
                                                                          @@ -6732,7 +6744,7 @@

                                                                          Submodules +are_symmetrically_related_vectors(from_a: ArrayLike, to_a: ArrayLike, r_a: ArrayLike, from_b: ArrayLike, to_b: ArrayLike, r_b: ArrayLike, tol: float = 0.001) → tuple[bool, bool][source]

                                                                          Check if two vectors, or rather two vectors that connect two points each are symmetrically related. r_a and r_b give the change of unit cells. Two vectors are also considered symmetrically equivalent if starting @@ -6765,20 +6777,20 @@

                                                                          Submodules
                                                                          -as_dict() → dict[str, Any][source]
                                                                          +as_dict() → dict[str, Any][source]

                                                                          MSONable dict.

                                                                          -as_xyz_str() → str[source]
                                                                          +as_xyz_str() → str[source]

                                                                          Get a string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-y+1/2, x+1/2, z+1/2’, etc. Only works for integer rotation matrices.

                                                                          -static from_axis_angle_and_translation(axis: ArrayLike, angle: float, angle_in_radians: bool = False, translation_vec: ArrayLike = (0, 0, 0)) → SymmOp[source]
                                                                          +static from_axis_angle_and_translation(axis: ArrayLike, angle: float, angle_in_radians: bool = False, translation_vec: ArrayLike = (0, 0, 0)) → SymmOp[source]

                                                                          Generate a SymmOp for a rotation about a given axis plus translation.

                                                                          Parameters:
                                                                          @@ -6799,7 +6811,7 @@

                                                                          Submodules
                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]
                                                                          Parameters:

                                                                          dct – dict.

                                                                          @@ -6812,7 +6824,7 @@

                                                                          Submodules
                                                                          -static from_origin_axis_angle(origin: ArrayLike, axis: ArrayLike, angle: float, angle_in_radians: bool = False) → SymmOp[source]
                                                                          +static from_origin_axis_angle(origin: ArrayLike, axis: ArrayLike, angle: float, angle_in_radians: bool = False) → SymmOp[source]

                                                                          Generate a SymmOp for a rotation about a given axis through an origin.

                                                                          @@ -6834,7 +6846,7 @@

                                                                          Submodules
                                                                          -classmethod from_rotation_and_translation(rotation_matrix: ArrayLike = ((1, 0, 0), (0, 1, 0), (0, 0, 1)), translation_vec: ArrayLike = (0, 0, 0), tol: float = 0.1) → Self[source]
                                                                          +classmethod from_rotation_and_translation(rotation_matrix: ArrayLike = ((1, 0, 0), (0, 1, 0), (0, 0, 1)), translation_vec: ArrayLike = (0, 0, 0), tol: float = 0.1) → Self[source]

                                                                          Create a symmetry operation from a rotation matrix and a translation vector.

                                                                          @@ -6853,10 +6865,10 @@

                                                                          Submodules
                                                                          -classmethod from_xyz_str(xyz_str: str) → Self[source]
                                                                          +classmethod from_xyz_str(xyz_str: str) → Self[source]
                                                                          Parameters:
                                                                          -

                                                                          xyz_str – string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-2y+1/2, 3x+1/2, z-y+1/2’, etc.

                                                                          +

                                                                          xyz_str (str) – “x, y, z”, “-x, -y, z”, “-2y+1/2, 3x+1/2, z-y+1/2”, etc.

                                                                          Returns:

                                                                          SymmOp

                                                                          @@ -6866,13 +6878,13 @@

                                                                          Submodules
                                                                          -property inverse: Self[source]
                                                                          +property inverse: Self[source]

                                                                          Inverse of transformation.

                                                                          -static inversion(origin: ArrayLike = (0, 0, 0)) → SymmOp[source]
                                                                          +static inversion(origin: ArrayLike = (0, 0, 0)) → SymmOp[source]

                                                                          Inversion symmetry operation about axis.

                                                                          Parameters:
                                                                          @@ -6887,7 +6899,7 @@

                                                                          Submodules
                                                                          -operate(point: ArrayLike) → np.ndarray[source]
                                                                          +operate(point: ArrayLike) → NDArray[source]

                                                                          Apply the operation on a point.

                                                                          Parameters:
                                                                          @@ -6901,7 +6913,7 @@

                                                                          Submodules
                                                                          -operate_multi(points: ArrayLike) → np.ndarray[source]
                                                                          +operate_multi(points: ArrayLike) → NDArray[source]

                                                                          Apply the operation on a list of points.

                                                                          Parameters:
                                                                          @@ -6915,7 +6927,7 @@

                                                                          Submodules
                                                                          -static reflection(normal: ArrayLike, origin: ArrayLike = (0, 0, 0)) → SymmOp[source]
                                                                          +static reflection(normal: ArrayLike, origin: ArrayLike = (0, 0, 0)) → SymmOp[source]

                                                                          Get reflection symmetry operation.

                                                                          Parameters:
                                                                          @@ -6934,13 +6946,13 @@

                                                                          Submodules
                                                                          -property rotation_matrix: ndarray[source]
                                                                          +property rotation_matrix: NDArray[source]

                                                                          A 3x3 numpy.array representing the rotation matrix.

                                                                          -static rotoreflection(axis: ArrayLike, angle: float, origin: ArrayLike = (0, 0, 0)) → SymmOp[source]
                                                                          +static rotoreflection(axis: ArrayLike, angle: float, origin: ArrayLike = (0, 0, 0)) → SymmOp[source]

                                                                          Get a roto-reflection symmetry operation.

                                                                          Parameters:
                                                                          @@ -6959,7 +6971,7 @@

                                                                          Submodules
                                                                          -transform_tensor(tensor: ndarray) → ndarray[source]
                                                                          +transform_tensor(tensor: NDArray) → NDArray[source]

                                                                          Apply rotation portion to a tensor. Note that tensor has to be in full form, not the Voigt form.

                                                                          @@ -6974,7 +6986,7 @@

                                                                          Submodules
                                                                          -property translation_vector: ndarray[source]
                                                                          +property translation_vector: NDArray[source]

                                                                          A rank 1 numpy.array of dim 3 representing the translation vector.

                                                                          @@ -6990,7 +7002,7 @@

                                                                          Submodules
                                                                          -class DummySpecie(symbol: str = 'X', oxidation_state: float | None = 0, spin: float | None = None)[source]
                                                                          +class DummySpecie(symbol: str = 'X', oxidation_state: float | None = 0, spin: float | None = None)[source]

                                                                          Bases: DummySpecies

                                                                          This maps the historical grammatically inaccurate DummySpecie to DummySpecies to maintain backwards compatibility.

                                                                          @@ -7013,14 +7025,14 @@

                                                                          Submodules
                                                                          -class DummySpecies(symbol: str = 'X', oxidation_state: float | None = 0, spin: float | None = None)[source]
                                                                          +class DummySpecies(symbol: str = 'X', oxidation_state: float | None = 0, spin: float | None = None)[source]

                                                                          Bases: Species

                                                                          A special specie for representing non-traditional elements or species. For example, representation of vacancies (charged or otherwise), or special sites, etc.

                                                                          -oxi_state[source]
                                                                          +oxi_state[source]

                                                                          Oxidation state associated with Species.

                                                                          Type:
                                                                          @@ -7031,7 +7043,7 @@

                                                                          Submodules
                                                                          -Z[source]
                                                                          +Z[source]

                                                                          DummySpecies is always assigned an atomic number equal to the hash number of the symbol. Obviously, it makes no sense whatsoever to use the atomic number of a Dummy specie for anything scientific. The purpose @@ -7046,7 +7058,7 @@

                                                                          Submodules
                                                                          -A[source]
                                                                          +A[source]

                                                                          Just as for Z, to get a DummySpecies to behave like an Element, it needs atomic mass number A (arbitrarily set to twice Z).

                                                                          @@ -7058,7 +7070,7 @@

                                                                          Submodules
                                                                          -X[source]
                                                                          +X[source]

                                                                          DummySpecies is always assigned a Pauling electronegativity of 0.

                                                                          Type:
                                                                          @@ -7084,7 +7096,7 @@

                                                                          Submodules
                                                                          -property A: int | None[source]
                                                                          +property A: int | None[source]

                                                                          Atomic mass number of a DummySpecies.

                                                                          To behave like an ElementBase object (from which Species inherits), DummySpecies needs an atomic mass number. Consistent with the @@ -7093,14 +7105,14 @@

                                                                          Submodules
                                                                          -property X: float[source]
                                                                          +property X: float[source]

                                                                          DummySpecies is always assigned a Pauling electronegativity of 0. The effect of this is that DummySpecies are always sorted in front of actual Species.

                                                                          -property Z: int[source]
                                                                          +property Z: int[source]

                                                                          Proton number of DummySpecies.

                                                                          DummySpecies is always assigned an atomic number equal to the hash of the symbol. This is necessary for the DummySpecies object to behave like @@ -7109,13 +7121,13 @@

                                                                          Submodules
                                                                          -as_dict() → dict[str, Any][source]
                                                                          +as_dict() → dict[str, Any][source]

                                                                          MSONable dict representation.

                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]
                                                                          Parameters:

                                                                          dct (dict) – Dict representation.

                                                                          @@ -7128,7 +7140,7 @@

                                                                          Submodules
                                                                          -classmethod from_str(species_string: str) → Self[source]
                                                                          +classmethod from_str(species_string: str) → Self[source]

                                                                          Get a Dummy from a string representation.

                                                                          Parameters:
                                                                          @@ -7146,13 +7158,13 @@

                                                                          Submodules
                                                                          -property oxi_state: float | None[source]
                                                                          +property oxi_state: float | None[source]

                                                                          Oxidation state associated with DummySpecies.

                                                                          -property symbol: str[source]
                                                                          +property symbol: str[source]

                                                                          Symbol for DummySpecies.

                                                                          @@ -7160,7 +7172,7 @@

                                                                          Submodules
                                                                          -class Element(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                          +class Element(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                          Bases: ElementBase

                                                                          Enum representing an element in the periodic table.

                                                                          This class provides a basic, immutable representation of an element, including @@ -7169,7 +7181,7 @@

                                                                          Submodules
                                                                          -Z[source]
                                                                          +Z[source]

                                                                          Atomic number of the element.

                                                                          Type:
                                                                          @@ -7180,7 +7192,7 @@

                                                                          Submodules
                                                                          -symbol[source]
                                                                          +symbol[source]

                                                                          Element symbol (e.g., “H”, “Fe”).

                                                                          Type:
                                                                          @@ -7191,7 +7203,7 @@

                                                                          Submodules
                                                                          -long_name[source]
                                                                          +long_name[source]

                                                                          Full name of the element (e.g., “Hydrogen”).

                                                                          Type:
                                                                          @@ -7202,7 +7214,7 @@

                                                                          Submodules
                                                                          -A[source]
                                                                          +A[source]

                                                                          Atomic mass number (sum of protons and neutrons).

                                                                          Type:
                                                                          @@ -7213,7 +7225,7 @@

                                                                          Submodules
                                                                          -atomic_radius_calculated[source]
                                                                          +atomic_radius_calculated[source]

                                                                          Calculated atomic radius (Å).

                                                                          Type:
                                                                          @@ -7224,7 +7236,7 @@

                                                                          Submodules
                                                                          -van_der_waals_radius[source]
                                                                          +van_der_waals_radius[source]

                                                                          Van der Waals radius (Å).

                                                                          Type:
                                                                          @@ -7235,7 +7247,7 @@

                                                                          Submodules
                                                                          -mendeleev_no[source]
                                                                          +mendeleev_no[source]

                                                                          Mendeleev number based on crystal-structure maps.

                                                                          Type:
                                                                          @@ -7246,7 +7258,7 @@

                                                                          Submodules
                                                                          -electrical_resistivity[source]
                                                                          +electrical_resistivity[source]

                                                                          Electrical resistivity (Ω·m).

                                                                          Type:
                                                                          @@ -7257,7 +7269,7 @@

                                                                          Submodules
                                                                          -velocity_of_sound[source]
                                                                          +velocity_of_sound[source]

                                                                          Velocity of sound (m/s).

                                                                          Type:
                                                                          @@ -7268,7 +7280,7 @@

                                                                          Submodules
                                                                          -reflectivity[source]
                                                                          +reflectivity[source]

                                                                          Reflectivity (%).

                                                                          Type:
                                                                          @@ -7279,7 +7291,7 @@

                                                                          Submodules
                                                                          -refractive_index[source]
                                                                          +refractive_index[source]

                                                                          Refractive index.

                                                                          Type:
                                                                          @@ -7290,7 +7302,7 @@

                                                                          Submodules
                                                                          -poissons_ratio[source]
                                                                          +poissons_ratio[source]

                                                                          Poisson’s ratio.

                                                                          Type:
                                                                          @@ -7301,7 +7313,7 @@

                                                                          Submodules
                                                                          -molar_volume[source]
                                                                          +molar_volume[source]

                                                                          Molar volume (cm³/mol).

                                                                          Type:
                                                                          @@ -7312,7 +7324,7 @@

                                                                          Submodules
                                                                          -electronic_structure[source]
                                                                          +electronic_structure[source]

                                                                          Electronic structure (e.g., “[Ar].3d6.4s2”).

                                                                          Type:
                                                                          @@ -7323,7 +7335,7 @@

                                                                          Submodules
                                                                          -atomic_orbitals[source]
                                                                          +atomic_orbitals[source]

                                                                          Orbital energies (Hartree units).

                                                                          Type:
                                                                          @@ -7334,7 +7346,7 @@

                                                                          Submodules
                                                                          -atomic_orbitals_eV[source]
                                                                          +atomic_orbitals_eV[source]

                                                                          Orbital energies in electron volts (eV).

                                                                          Type:
                                                                          @@ -7345,7 +7357,7 @@

                                                                          Submodules
                                                                          -thermal_conductivity[source]
                                                                          +thermal_conductivity[source]

                                                                          Thermal conductivity (W/m·K).

                                                                          Type:
                                                                          @@ -7356,7 +7368,7 @@

                                                                          Submodules
                                                                          -boiling_point[source]
                                                                          +boiling_point[source]

                                                                          Boiling point (K).

                                                                          Type:
                                                                          @@ -7367,7 +7379,7 @@

                                                                          Submodules
                                                                          -melting_point[source]
                                                                          +melting_point[source]

                                                                          Melting point (K).

                                                                          Type:
                                                                          @@ -7378,7 +7390,7 @@

                                                                          Submodules
                                                                          -critical_temperature[source]
                                                                          +critical_temperature[source]

                                                                          Critical temperature (K).

                                                                          Type:
                                                                          @@ -7389,7 +7401,7 @@

                                                                          Submodules
                                                                          -superconduction_temperature[source]
                                                                          +superconduction_temperature[source]

                                                                          Superconducting transition temperature (K).

                                                                          Type:
                                                                          @@ -7400,7 +7412,7 @@

                                                                          Submodules
                                                                          -liquid_range[source]
                                                                          +liquid_range[source]

                                                                          Temperature range for liquid phase (K).

                                                                          Type:
                                                                          @@ -7411,7 +7423,7 @@

                                                                          Submodules
                                                                          -bulk_modulus[source]
                                                                          +bulk_modulus[source]

                                                                          Bulk modulus (GPa).

                                                                          Type:
                                                                          @@ -7422,7 +7434,7 @@

                                                                          Submodules
                                                                          -youngs_modulus[source]
                                                                          +youngs_modulus[source]

                                                                          Young’s modulus (GPa).

                                                                          Type:
                                                                          @@ -7433,7 +7445,7 @@

                                                                          Submodules
                                                                          -brinell_hardness[source]
                                                                          +brinell_hardness[source]

                                                                          Brinell hardness (MPa).

                                                                          Type:
                                                                          @@ -7444,7 +7456,7 @@

                                                                          Submodules
                                                                          -rigidity_modulus[source]
                                                                          +rigidity_modulus[source]

                                                                          Rigidity modulus (GPa).

                                                                          Type:
                                                                          @@ -7455,7 +7467,7 @@

                                                                          Submodules
                                                                          -mineral_hardness[source]
                                                                          +mineral_hardness[source]

                                                                          Mohs hardness.

                                                                          Type:
                                                                          @@ -7466,7 +7478,7 @@

                                                                          Submodules
                                                                          -vickers_hardness[source]
                                                                          +vickers_hardness[source]

                                                                          Vickers hardness (MPa).

                                                                          Type:
                                                                          @@ -7477,7 +7489,7 @@

                                                                          Submodules
                                                                          -density_of_solid[source]
                                                                          +density_of_solid[source]

                                                                          Density in solid phase (g/cm³).

                                                                          Type:
                                                                          @@ -7488,7 +7500,7 @@

                                                                          Submodules
                                                                          -coefficient_of_linear_thermal_expansion[source]
                                                                          +coefficient_of_linear_thermal_expansion[source]

                                                                          Thermal expansion coefficient (K⁻¹).

                                                                          Type:
                                                                          @@ -7499,7 +7511,7 @@

                                                                          Submodules
                                                                          -ground_level[source]
                                                                          +ground_level[source]

                                                                          Ground energy level of the element.

                                                                          Type:
                                                                          @@ -7510,7 +7522,7 @@

                                                                          Submodules
                                                                          -ionization_energies[source]
                                                                          +ionization_energies[source]

                                                                          Ionization energies (kJ/mol), indexed from 0.

                                                                          Type:
                                                                          @@ -7555,609 +7567,609 @@

                                                                          Submodules
                                                                          -Ac = 'Ac'[source]
                                                                          +Ac = 'Ac'[source]

                                                                          -Ag = 'Ag'[source]
                                                                          +Ag = 'Ag'[source]
                                                                          -Al = 'Al'[source]
                                                                          +Al = 'Al'[source]
                                                                          -Am = 'Am'[source]
                                                                          +Am = 'Am'[source]
                                                                          -Ar = 'Ar'[source]
                                                                          +Ar = 'Ar'[source]
                                                                          -As = 'As'[source]
                                                                          +As = 'As'[source]
                                                                          -At = 'At'[source]
                                                                          +At = 'At'[source]
                                                                          -Au = 'Au'[source]
                                                                          +Au = 'Au'[source]
                                                                          -B = 'B'[source]
                                                                          +B = 'B'[source]
                                                                          -Ba = 'Ba'[source]
                                                                          +Ba = 'Ba'[source]
                                                                          -Be = 'Be'[source]
                                                                          +Be = 'Be'[source]
                                                                          -Bh = 'Bh'[source]
                                                                          +Bh = 'Bh'[source]
                                                                          -Bi = 'Bi'[source]
                                                                          +Bi = 'Bi'[source]
                                                                          -Bk = 'Bk'[source]
                                                                          +Bk = 'Bk'[source]
                                                                          -Br = 'Br'[source]
                                                                          +Br = 'Br'[source]
                                                                          -C = 'C'[source]
                                                                          +C = 'C'[source]
                                                                          -Ca = 'Ca'[source]
                                                                          +Ca = 'Ca'[source]
                                                                          -Cd = 'Cd'[source]
                                                                          +Cd = 'Cd'[source]
                                                                          -Ce = 'Ce'[source]
                                                                          +Ce = 'Ce'[source]
                                                                          -Cf = 'Cf'[source]
                                                                          +Cf = 'Cf'[source]
                                                                          -Cl = 'Cl'[source]
                                                                          +Cl = 'Cl'[source]
                                                                          -Cm = 'Cm'[source]
                                                                          +Cm = 'Cm'[source]
                                                                          -Cn = 'Cn'[source]
                                                                          +Cn = 'Cn'[source]
                                                                          -Co = 'Co'[source]
                                                                          +Co = 'Co'[source]
                                                                          -Cr = 'Cr'[source]
                                                                          +Cr = 'Cr'[source]
                                                                          -Cs = 'Cs'[source]
                                                                          +Cs = 'Cs'[source]
                                                                          -Cu = 'Cu'[source]
                                                                          +Cu = 'Cu'[source]
                                                                          -D = 'D'[source]
                                                                          +D = 'D'[source]
                                                                          -Db = 'Db'[source]
                                                                          +Db = 'Db'[source]
                                                                          -Ds = 'Ds'[source]
                                                                          +Ds = 'Ds'[source]
                                                                          -Dy = 'Dy'[source]
                                                                          +Dy = 'Dy'[source]
                                                                          -Er = 'Er'[source]
                                                                          +Er = 'Er'[source]
                                                                          -Es = 'Es'[source]
                                                                          +Es = 'Es'[source]
                                                                          -Eu = 'Eu'[source]
                                                                          +Eu = 'Eu'[source]
                                                                          -F = 'F'[source]
                                                                          +F = 'F'[source]
                                                                          -Fe = 'Fe'[source]
                                                                          +Fe = 'Fe'[source]
                                                                          -Fl = 'Fl'[source]
                                                                          +Fl = 'Fl'[source]
                                                                          -Fm = 'Fm'[source]
                                                                          +Fm = 'Fm'[source]
                                                                          -Fr = 'Fr'[source]
                                                                          +Fr = 'Fr'[source]
                                                                          -Ga = 'Ga'[source]
                                                                          +Ga = 'Ga'[source]
                                                                          -Gd = 'Gd'[source]
                                                                          +Gd = 'Gd'[source]
                                                                          -Ge = 'Ge'[source]
                                                                          +Ge = 'Ge'[source]
                                                                          -H = 'H'[source]
                                                                          +H = 'H'[source]
                                                                          -He = 'He'[source]
                                                                          +He = 'He'[source]
                                                                          -Hf = 'Hf'[source]
                                                                          +Hf = 'Hf'[source]
                                                                          -Hg = 'Hg'[source]
                                                                          +Hg = 'Hg'[source]
                                                                          -Ho = 'Ho'[source]
                                                                          +Ho = 'Ho'[source]
                                                                          -Hs = 'Hs'[source]
                                                                          +Hs = 'Hs'[source]
                                                                          -I = 'I'[source]
                                                                          +I = 'I'[source]
                                                                          -In = 'In'[source]
                                                                          +In = 'In'[source]
                                                                          -Ir = 'Ir'[source]
                                                                          +Ir = 'Ir'[source]
                                                                          -K = 'K'[source]
                                                                          +K = 'K'[source]
                                                                          -Kr = 'Kr'[source]
                                                                          +Kr = 'Kr'[source]
                                                                          -La = 'La'[source]
                                                                          +La = 'La'[source]
                                                                          -Li = 'Li'[source]
                                                                          +Li = 'Li'[source]
                                                                          -Lr = 'Lr'[source]
                                                                          +Lr = 'Lr'[source]
                                                                          -Lu = 'Lu'[source]
                                                                          +Lu = 'Lu'[source]
                                                                          -Lv = 'Lv'[source]
                                                                          +Lv = 'Lv'[source]
                                                                          -Mc = 'Mc'[source]
                                                                          +Mc = 'Mc'[source]
                                                                          -Md = 'Md'[source]
                                                                          +Md = 'Md'[source]
                                                                          -Mg = 'Mg'[source]
                                                                          +Mg = 'Mg'[source]
                                                                          -Mn = 'Mn'[source]
                                                                          +Mn = 'Mn'[source]
                                                                          -Mo = 'Mo'[source]
                                                                          +Mo = 'Mo'[source]
                                                                          -Mt = 'Mt'[source]
                                                                          +Mt = 'Mt'[source]
                                                                          -N = 'N'[source]
                                                                          +N = 'N'[source]
                                                                          -Na = 'Na'[source]
                                                                          +Na = 'Na'[source]
                                                                          -Nb = 'Nb'[source]
                                                                          +Nb = 'Nb'[source]
                                                                          -Nd = 'Nd'[source]
                                                                          +Nd = 'Nd'[source]
                                                                          -Ne = 'Ne'[source]
                                                                          +Ne = 'Ne'[source]
                                                                          -Nh = 'Nh'[source]
                                                                          +Nh = 'Nh'[source]
                                                                          -Ni = 'Ni'[source]
                                                                          +Ni = 'Ni'[source]
                                                                          -No = 'No'[source]
                                                                          +No = 'No'[source]
                                                                          -Np = 'Np'[source]
                                                                          +Np = 'Np'[source]
                                                                          -O = 'O'[source]
                                                                          +O = 'O'[source]
                                                                          -Og = 'Og'[source]
                                                                          +Og = 'Og'[source]
                                                                          -Os = 'Os'[source]
                                                                          +Os = 'Os'[source]
                                                                          -P = 'P'[source]
                                                                          +P = 'P'[source]
                                                                          -Pa = 'Pa'[source]
                                                                          +Pa = 'Pa'[source]
                                                                          -Pb = 'Pb'[source]
                                                                          +Pb = 'Pb'[source]
                                                                          -Pd = 'Pd'[source]
                                                                          +Pd = 'Pd'[source]
                                                                          -Pm = 'Pm'[source]
                                                                          +Pm = 'Pm'[source]
                                                                          -Po = 'Po'[source]
                                                                          +Po = 'Po'[source]
                                                                          -Pr = 'Pr'[source]
                                                                          +Pr = 'Pr'[source]
                                                                          -Pt = 'Pt'[source]
                                                                          +Pt = 'Pt'[source]
                                                                          -Pu = 'Pu'[source]
                                                                          +Pu = 'Pu'[source]
                                                                          -Ra = 'Ra'[source]
                                                                          +Ra = 'Ra'[source]
                                                                          -Rb = 'Rb'[source]
                                                                          +Rb = 'Rb'[source]
                                                                          -Re = 'Re'[source]
                                                                          +Re = 'Re'[source]
                                                                          -Rf = 'Rf'[source]
                                                                          +Rf = 'Rf'[source]
                                                                          -Rg = 'Rg'[source]
                                                                          +Rg = 'Rg'[source]
                                                                          -Rh = 'Rh'[source]
                                                                          +Rh = 'Rh'[source]
                                                                          -Rn = 'Rn'[source]
                                                                          +Rn = 'Rn'[source]
                                                                          -Ru = 'Ru'[source]
                                                                          +Ru = 'Ru'[source]
                                                                          -S = 'S'[source]
                                                                          +S = 'S'[source]
                                                                          -Sb = 'Sb'[source]
                                                                          +Sb = 'Sb'[source]
                                                                          -Sc = 'Sc'[source]
                                                                          +Sc = 'Sc'[source]
                                                                          -Se = 'Se'[source]
                                                                          +Se = 'Se'[source]
                                                                          -Sg = 'Sg'[source]
                                                                          +Sg = 'Sg'[source]
                                                                          -Si = 'Si'[source]
                                                                          +Si = 'Si'[source]
                                                                          -Sm = 'Sm'[source]
                                                                          +Sm = 'Sm'[source]
                                                                          -Sn = 'Sn'[source]
                                                                          +Sn = 'Sn'[source]
                                                                          -Sr = 'Sr'[source]
                                                                          +Sr = 'Sr'[source]
                                                                          -T = 'T'[source]
                                                                          +T = 'T'[source]
                                                                          -Ta = 'Ta'[source]
                                                                          +Ta = 'Ta'[source]
                                                                          -Tb = 'Tb'[source]
                                                                          +Tb = 'Tb'[source]
                                                                          -Tc = 'Tc'[source]
                                                                          +Tc = 'Tc'[source]
                                                                          -Te = 'Te'[source]
                                                                          +Te = 'Te'[source]
                                                                          -Th = 'Th'[source]
                                                                          +Th = 'Th'[source]
                                                                          -Ti = 'Ti'[source]
                                                                          +Ti = 'Ti'[source]
                                                                          -Tl = 'Tl'[source]
                                                                          +Tl = 'Tl'[source]
                                                                          -Tm = 'Tm'[source]
                                                                          +Tm = 'Tm'[source]
                                                                          -Ts = 'Ts'[source]
                                                                          +Ts = 'Ts'[source]
                                                                          -U = 'U'[source]
                                                                          +U = 'U'[source]
                                                                          -V = 'V'[source]
                                                                          +V = 'V'[source]
                                                                          -W = 'W'[source]
                                                                          +W = 'W'[source]
                                                                          -Xe = 'Xe'[source]
                                                                          +Xe = 'Xe'[source]
                                                                          -Y = 'Y'[source]
                                                                          +Y = 'Y'[source]
                                                                          -Yb = 'Yb'[source]
                                                                          +Yb = 'Yb'[source]
                                                                          -Zn = 'Zn'[source]
                                                                          +Zn = 'Zn'[source]
                                                                          -Zr = 'Zr'[source]
                                                                          +Zr = 'Zr'[source]

                                                                          -class ElementBase(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                          +class ElementBase(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                          Bases: Enum

                                                                          Element class defined without any enum values so it can be subclassed.

                                                                          This class provides a basic, immutable representation of an element, including @@ -8166,7 +8178,7 @@

                                                                          Submodules
                                                                          -Z[source]
                                                                          +Z[source]

                                                                          Atomic number of the element.

                                                                          Type:
                                                                          @@ -8177,7 +8189,7 @@

                                                                          Submodules
                                                                          -symbol[source]
                                                                          +symbol[source]

                                                                          Element symbol (e.g., “H”, “Fe”).

                                                                          Type:
                                                                          @@ -8188,7 +8200,7 @@

                                                                          Submodules
                                                                          -long_name[source]
                                                                          +long_name[source]

                                                                          Full name of the element (e.g., “Hydrogen”).

                                                                          Type:
                                                                          @@ -8199,7 +8211,7 @@

                                                                          Submodules
                                                                          -A[source]
                                                                          +A[source]

                                                                          Atomic mass number (sum of protons and neutrons).

                                                                          Type:
                                                                          @@ -8210,7 +8222,7 @@

                                                                          Submodules
                                                                          -atomic_radius_calculated[source]
                                                                          +atomic_radius_calculated[source]

                                                                          Calculated atomic radius (Å).

                                                                          Type:
                                                                          @@ -8221,7 +8233,7 @@

                                                                          Submodules
                                                                          -van_der_waals_radius[source]
                                                                          +van_der_waals_radius[source]

                                                                          Van der Waals radius (Å).

                                                                          Type:
                                                                          @@ -8232,7 +8244,7 @@

                                                                          Submodules
                                                                          -mendeleev_no[source]
                                                                          +mendeleev_no[source]

                                                                          Mendeleev number based on crystal-structure maps.

                                                                          Type:
                                                                          @@ -8243,7 +8255,7 @@

                                                                          Submodules
                                                                          -electrical_resistivity[source]
                                                                          +electrical_resistivity[source]

                                                                          Electrical resistivity (Ω·m).

                                                                          Type:
                                                                          @@ -8254,7 +8266,7 @@

                                                                          Submodules
                                                                          -velocity_of_sound[source]
                                                                          +velocity_of_sound[source]

                                                                          Velocity of sound (m/s).

                                                                          Type:
                                                                          @@ -8265,7 +8277,7 @@

                                                                          Submodules
                                                                          -reflectivity[source]
                                                                          +reflectivity[source]

                                                                          Reflectivity (%).

                                                                          Type:
                                                                          @@ -8276,7 +8288,7 @@

                                                                          Submodules
                                                                          -refractive_index[source]
                                                                          +refractive_index[source]

                                                                          Refractive index.

                                                                          Type:
                                                                          @@ -8287,7 +8299,7 @@

                                                                          Submodules
                                                                          -poissons_ratio[source]
                                                                          +poissons_ratio[source]

                                                                          Poisson’s ratio.

                                                                          Type:
                                                                          @@ -8298,7 +8310,7 @@

                                                                          Submodules
                                                                          -molar_volume[source]
                                                                          +molar_volume[source]

                                                                          Molar volume (cm³/mol).

                                                                          Type:
                                                                          @@ -8309,7 +8321,7 @@

                                                                          Submodules
                                                                          -electronic_structure[source]
                                                                          +electronic_structure[source]

                                                                          Electronic structure (e.g., “[Ar].3d6.4s2”).

                                                                          Type:
                                                                          @@ -8320,7 +8332,7 @@

                                                                          Submodules
                                                                          -atomic_orbitals[source]
                                                                          +atomic_orbitals[source]

                                                                          Orbital energies (Hartree units).

                                                                          Type:
                                                                          @@ -8331,7 +8343,7 @@

                                                                          Submodules
                                                                          -atomic_orbitals_eV[source]
                                                                          +atomic_orbitals_eV[source]

                                                                          Orbital energies in electron volts (eV).

                                                                          Type:
                                                                          @@ -8342,7 +8354,7 @@

                                                                          Submodules
                                                                          -thermal_conductivity[source]
                                                                          +thermal_conductivity[source]

                                                                          Thermal conductivity (W/m·K).

                                                                          Type:
                                                                          @@ -8353,7 +8365,7 @@

                                                                          Submodules
                                                                          -boiling_point[source]
                                                                          +boiling_point[source]

                                                                          Boiling point (K).

                                                                          Type:
                                                                          @@ -8364,7 +8376,7 @@

                                                                          Submodules
                                                                          -melting_point[source]
                                                                          +melting_point[source]

                                                                          Melting point (K).

                                                                          Type:
                                                                          @@ -8375,7 +8387,7 @@

                                                                          Submodules
                                                                          -critical_temperature[source]
                                                                          +critical_temperature[source]

                                                                          Critical temperature (K).

                                                                          Type:
                                                                          @@ -8386,7 +8398,7 @@

                                                                          Submodules
                                                                          -superconduction_temperature[source]
                                                                          +superconduction_temperature[source]

                                                                          Superconducting transition temperature (K).

                                                                          Type:
                                                                          @@ -8397,7 +8409,7 @@

                                                                          Submodules
                                                                          -liquid_range[source]
                                                                          +liquid_range[source]

                                                                          Temperature range for liquid phase (K).

                                                                          Type:
                                                                          @@ -8408,7 +8420,7 @@

                                                                          Submodules
                                                                          -bulk_modulus[source]
                                                                          +bulk_modulus[source]

                                                                          Bulk modulus (GPa).

                                                                          Type:
                                                                          @@ -8419,7 +8431,7 @@

                                                                          Submodules
                                                                          -youngs_modulus[source]
                                                                          +youngs_modulus[source]

                                                                          Young’s modulus (GPa).

                                                                          Type:
                                                                          @@ -8430,7 +8442,7 @@

                                                                          Submodules
                                                                          -brinell_hardness[source]
                                                                          +brinell_hardness[source]

                                                                          Brinell hardness (MPa).

                                                                          Type:
                                                                          @@ -8441,7 +8453,7 @@

                                                                          Submodules
                                                                          -rigidity_modulus[source]
                                                                          +rigidity_modulus[source]

                                                                          Rigidity modulus (GPa).

                                                                          Type:
                                                                          @@ -8452,7 +8464,7 @@

                                                                          Submodules
                                                                          -mineral_hardness[source]
                                                                          +mineral_hardness[source]

                                                                          Mohs hardness.

                                                                          Type:
                                                                          @@ -8463,7 +8475,7 @@

                                                                          Submodules
                                                                          -vickers_hardness[source]
                                                                          +vickers_hardness[source]

                                                                          Vickers hardness (MPa).

                                                                          Type:
                                                                          @@ -8474,7 +8486,7 @@

                                                                          Submodules
                                                                          -density_of_solid[source]
                                                                          +density_of_solid[source]

                                                                          Density in solid phase (g/cm³).

                                                                          Type:
                                                                          @@ -8485,7 +8497,7 @@

                                                                          Submodules
                                                                          -coefficient_of_linear_thermal_expansion[source]
                                                                          +coefficient_of_linear_thermal_expansion[source]

                                                                          Thermal expansion coefficient (K⁻¹).

                                                                          Type:
                                                                          @@ -8496,7 +8508,7 @@

                                                                          Submodules
                                                                          -ground_level[source]
                                                                          +ground_level[source]

                                                                          Ground energy level of the element.

                                                                          Type:
                                                                          @@ -8507,7 +8519,7 @@

                                                                          Submodules
                                                                          -ionization_energies[source]
                                                                          +ionization_energies[source]

                                                                          Ionization energies (kJ/mol), indexed from 0.

                                                                          Type:
                                                                          @@ -8552,34 +8564,34 @@

                                                                          Submodules
                                                                          -property X: float[source]
                                                                          +property X: float[source]

                                                                          Pauling electronegativity of element. Note that if an element does not have an Pauling electronegativity, a NaN float is returned.

                                                                          -as_dict() → dict[Literal['element', '@module', '@class'], str][source]
                                                                          +as_dict() → dict[Literal['element', '@module', '@class'], str][source]

                                                                          Serialize to MSONable dict representation e.g. to write to disk as JSON.

                                                                          -property atomic_mass: FloatWithUnit[source]
                                                                          +property atomic_mass: FloatWithUnit[source]

                                                                          Returns: float: The atomic mass of the element in amu.

                                                                          -property atomic_mass_number: FloatWithUnit | None[source]
                                                                          +property atomic_mass_number: FloatWithUnit | None[source]

                                                                          Returns: float: The atomic mass of the element in amu.

                                                                          -property atomic_orbitals_eV: dict[str, float][source]
                                                                          +property atomic_orbitals_eV: dict[str, float][source]

                                                                          The LDA energies in eV for neutral atoms, by orbital.

                                                                          This property contains the same info as self.atomic_orbitals, but uses eV for units, per matsci issue https://matsci.org/t/unit-of-atomic-orbitals-energy/54325 @@ -8589,7 +8601,7 @@

                                                                          Submodules
                                                                          -property atomic_radius: FloatWithUnit | None[source]
                                                                          +property atomic_radius: FloatWithUnit | None[source]

                                                                          Returns: float | None: The atomic radius of the element in Ångstroms. Can be None for some elements like noble gases.

                                                                          @@ -8597,7 +8609,7 @@

                                                                          Submodules
                                                                          -property average_anionic_radius: FloatWithUnit[source]
                                                                          +property average_anionic_radius: FloatWithUnit[source]

                                                                          Average anionic radius for element (with units). The average is taken over all negative oxidation states of the element for which data is present.

                                                                          @@ -8605,7 +8617,7 @@

                                                                          Submodules
                                                                          -property average_cationic_radius: FloatWithUnit[source]
                                                                          +property average_cationic_radius: FloatWithUnit[source]

                                                                          Average cationic radius for element (with units). The average is taken over all positive oxidation states of the element for which data is present.

                                                                          @@ -8613,38 +8625,38 @@

                                                                          Submodules
                                                                          -property average_ionic_radius: FloatWithUnit[source]
                                                                          +property average_ionic_radius: FloatWithUnit[source]

                                                                          Average ionic radius for element (with units). The average is taken over all oxidation states of the element for which data is present.

                                                                          -property block: str[source]
                                                                          +property block: str[source]

                                                                          The block character “s, p, d, f”.

                                                                          -property common_oxidation_states: tuple[int, ...][source]
                                                                          +property common_oxidation_states: tuple[int, ...][source]

                                                                          Tuple of common oxidation states.

                                                                          -property data: dict[str, Any][source]
                                                                          +property data: dict[str, Any][source]

                                                                          Dict of data for element.

                                                                          -property electron_affinity: float[source]
                                                                          +property electron_affinity: float[source]

                                                                          The amount of energy released when an electron is attached to a neutral atom.

                                                                          -property electronic_structure: str[source]
                                                                          +property electronic_structure: str[source]

                                                                          Electronic structure as string, with only valence electrons. The electrons are listed in order of increasing prinicpal quantum number

                                                                          @@ -8661,7 +8673,7 @@

                                                                          Submodules
                                                                          -static from_Z(Z: int, A: int | None = None) → Element[source]
                                                                          +static from_Z(Z: int, A: int | None = None) → Element[source]

                                                                          Get an element from an atomic number.

                                                                          Parameters:
                                                                          @@ -8678,13 +8690,13 @@

                                                                          Submodules
                                                                          -static from_dict(dct: dict) → Element[source]
                                                                          +static from_dict(dct: dict) → Element[source]

                                                                          Deserialize from MSONable dict representation.

                                                                          -static from_name(name: str) → Element[source]
                                                                          +static from_name(name: str) → Element[source]

                                                                          Get an element from its long name.

                                                                          Parameters:
                                                                          @@ -8698,7 +8710,7 @@

                                                                          Submodules
                                                                          -static from_row_and_group(row: int, group: int) → Element[source]
                                                                          +static from_row_and_group(row: int, group: int) → Element[source]

                                                                          Get an element from a row and group number.

                                                                          Important Note: For lanthanoids and actinoids, the row number must be 8 and 9, respectively, and the group number must be @@ -8725,142 +8737,161 @@

                                                                          Submodules
                                                                          -property full_electronic_structure: list[tuple[int, str, int]][source]
                                                                          -

                                                                          Full electronic structure as list of tuples, in order of increasing +property full_electronic_structure: list[tuple[int, str, int]][source] +

                                                                          Full electronic structure in order of increasing energy level (according to the Madelung rule). Therefore, the final element in the list gives the electronic structure of the valence shell.

                                                                          -

                                                                          For example, the electronic structure for Fe is represented as: -[(1, “s”, 2), (2, “s”, 2), (2, “p”, 6), (3, “s”, 2), (3, “p”, 6), +

                                                                          +
                                                                          For example, the full electronic structure for Fe is:

                                                                          [(1, “s”, 2), (2, “s”, 2), (2, “p”, 6), (3, “s”, 2), (3, “p”, 6), (4, “s”, 2), (3, “d”, 6)].

                                                                          +
                                                                          +

                                                                          References

                                                                          Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024, June 3]. National Institute of Standards and Technology, Gaithersburg, MD. DOI: https://doi.org/10.18434/T4W30F

                                                                          +
                                                                          +
                                                                          Returns:
                                                                          +

                                                                          A list of tuples representing each subshell, +where each tuple contains:

                                                                          +
                                                                          +
                                                                            +

                                                                          • n (int): Principal quantum number.

                                                                            • +

                                                                          • orbital_type (str): Orbital type (e.g., “s”, “p”, “d”, “f”).

                                                                            • +

                                                                          • electron_count (int): Number of electrons in the subshell.

                                                                            • +
                                                                          +
                                                                          +

                                                                          +
                                                                          +
                                                                          Return type:
                                                                          +

                                                                          list[tuple[int, str, int]]

                                                                          +
                                                                          +

                                                                          -property ground_state_term_symbol: str[source]
                                                                          +property ground_state_term_symbol: str[source]

                                                                          Ground state term symbol. Selected based on Hund’s Rule.

                                                                          -property group: int[source]
                                                                          +property group: int[source]

                                                                          The periodic table group of the element. Note: For lanthanoids and actinoids, the group is always 3.

                                                                          -property icsd_oxidation_states: tuple[int, ...][source]
                                                                          +property icsd_oxidation_states: tuple[int, ...][source]

                                                                          Tuple of all oxidation states with at least 10 instances in ICSD database AND at least 1% of entries for that element.

                                                                          -property ionic_radii: dict[int, FloatWithUnit][source]
                                                                          +property ionic_radii: dict[int, FloatWithUnit][source]

                                                                          All ionic radii of the element as a dict of {oxidation state: ionic radii}. Radii are given in angstrom.

                                                                          -property ionization_energy: float | None[source]
                                                                          +property ionization_energy: float | None[source]

                                                                          First ionization energy of element.

                                                                          -property is_actinoid: bool[source]
                                                                          +property is_actinoid: bool[source]

                                                                          True if element is a actinoid.

                                                                          -property is_alkali: bool[source]
                                                                          +property is_alkali: bool[source]

                                                                          True if element is an alkali metal.

                                                                          -property is_alkaline: bool[source]
                                                                          +property is_alkaline: bool[source]

                                                                          True if element is an alkaline earth metal (group II).

                                                                          -property is_chalcogen: bool[source]
                                                                          +property is_chalcogen: bool[source]

                                                                          True if element is a chalcogen.

                                                                          -property is_halogen: bool[source]
                                                                          +property is_halogen: bool[source]

                                                                          True if element is a halogen.

                                                                          -property is_lanthanoid: bool[source]
                                                                          +property is_lanthanoid: bool[source]

                                                                          True if element is a lanthanoid.

                                                                          -property is_metal: bool[source]
                                                                          +property is_metal: bool[source]

                                                                          True if is a metal.

                                                                          -property is_metalloid: bool[source]
                                                                          +property is_metalloid: bool[source]

                                                                          True if element is a metalloid.

                                                                          -property is_noble_gas: bool[source]
                                                                          +property is_noble_gas: bool[source]

                                                                          True if element is noble gas.

                                                                          -property is_post_transition_metal: bool[source]
                                                                          +property is_post_transition_metal: bool[source]

                                                                          True if element is a post-transition or poor metal.

                                                                          -property is_quadrupolar: bool[source]
                                                                          +property is_quadrupolar: bool[source]

                                                                          Check if this element can be quadrupolar.

                                                                          -property is_radioactive: bool[source]
                                                                          +property is_radioactive: bool[source]

                                                                          True if element is radioactive.

                                                                          -property is_rare_earth: bool[source]
                                                                          +property is_rare_earth: bool[source]

                                                                          True if element is a rare earth element, including Lanthanides (La) series, Actinides (Ac) series, Scandium (Sc) and Yttrium (Y).

                                                                          -property is_transition_metal: bool[source]
                                                                          +property is_transition_metal: bool[source]

                                                                          True if element is a transition metal.

                                                                          -static is_valid_symbol(symbol: str) → bool[source]
                                                                          +static is_valid_symbol(symbol: str) → bool[source]

                                                                          Check if symbol (e.g., “H”) is a valid element symbol.

                                                                          Parameters:
                                                                          @@ -8877,7 +8908,7 @@

                                                                          Submodules
                                                                          -property iupac_ordering: int[source]
                                                                          +property iupac_ordering: int[source]

                                                                          Ordering according to Table VI of “Nomenclature of Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering effectively follows the groups and rows of the periodic table, except the Lanthanides, Actinides @@ -8886,44 +8917,44 @@

                                                                          Submodules
                                                                          -property max_oxidation_state: float[source]
                                                                          +property max_oxidation_state: float[source]

                                                                          Maximum oxidation state for element.

                                                                          -property min_oxidation_state: float[source]
                                                                          +property min_oxidation_state: float[source]

                                                                          Minimum oxidation state for element.

                                                                          -property n_electrons: int[source]
                                                                          +property n_electrons: int[source]

                                                                          Total number of electrons in the Element.

                                                                          -property nmr_quadrupole_moment: dict[str, FloatWithUnit][source]
                                                                          +property nmr_quadrupole_moment: dict[str, FloatWithUnit][source]

                                                                          A dictionary the nuclear electric quadrupole moment in units of e*millibarns for various isotopes.

                                                                          -property number: int[source]
                                                                          +property number: int[source]

                                                                          Alternative attribute for atomic number Z.

                                                                          -property oxidation_states: tuple[int, ...][source]
                                                                          +property oxidation_states: tuple[int, ...][source]

                                                                          Tuple of all known oxidation states.

                                                                          -static print_periodic_table(filter_function: Callable | None = None) → None[source]
                                                                          +static print_periodic_table(filter_function: Callable | None = None) → None[source]

                                                                          A pretty ASCII printer for the periodic table, based on some filter_function.

                                                                          @@ -8938,7 +8969,7 @@

                                                                          Submodules
                                                                          -property row: int[source]
                                                                          +property row: int[source]

                                                                          The periodic table row of the element. Note: For lanthanoids and actinoids, the row is always 6 or 7, respectively.

                                                                          @@ -8946,14 +8977,14 @@

                                                                          Submodules
                                                                          -property term_symbols: list[list[str]][source]
                                                                          +property term_symbols: list[list[str]][source]

                                                                          All possible Russell-Saunders term symbol of the Element. eg. L = 1, n_e = 2 (s2) returns [[‘1D2’], [‘3P0’, ‘3P1’, ‘3P2’], [‘1S0’]].

                                                                          -property valence: tuple[int | np.nan, int][source]
                                                                          +property valence: tuple[int | np.nan, int][source]

                                                                          Valence subshell angular moment (L) and number of valence e- (v_e), obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d, and f orbitals, respectively.

                                                                          @@ -8963,104 +8994,104 @@

                                                                          Submodules
                                                                          -class ElementType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                          +class ElementType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                          Bases: Enum

                                                                          Enum for element types.

                                                                          -actinoid = 'actinoid'[source]
                                                                          +actinoid = 'actinoid'[source]
                                                                          -alkali = 'alkali'[source]
                                                                          +alkali = 'alkali'[source]
                                                                          -alkaline = 'alkaline'[source]
                                                                          +alkaline = 'alkaline'[source]
                                                                          -chalcogen = 'chalcogen'[source]
                                                                          +chalcogen = 'chalcogen'[source]
                                                                          -d_block = 'd-block'[source]
                                                                          +d_block = 'd-block'[source]
                                                                          -f_block = 'f-block'[source]
                                                                          +f_block = 'f-block'[source]
                                                                          -halogen = 'halogen'[source]
                                                                          +halogen = 'halogen'[source]
                                                                          -lanthanoid = 'lanthanoid'[source]
                                                                          +lanthanoid = 'lanthanoid'[source]
                                                                          -metal = 'metal'[source]
                                                                          +metal = 'metal'[source]
                                                                          -metalloid = 'metalloid'[source]
                                                                          +metalloid = 'metalloid'[source]
                                                                          -noble_gas = 'noble_gas'[source]
                                                                          +noble_gas = 'noble_gas'[source]
                                                                          -p_block = 'p-block'[source]
                                                                          +p_block = 'p-block'[source]
                                                                          -post_transition_metal = 'post_transition_metal'[source]
                                                                          +post_transition_metal = 'post_transition_metal'[source]
                                                                          -quadrupolar = 'quadrupolar'[source]
                                                                          +quadrupolar = 'quadrupolar'[source]
                                                                          -radioactive = 'radioactive'[source]
                                                                          +radioactive = 'radioactive'[source]
                                                                          -rare_earth_metal = 'rare_earth_metal'[source]
                                                                          +rare_earth_metal = 'rare_earth_metal'[source]
                                                                          -s_block = 's-block'[source]
                                                                          +s_block = 's-block'[source]
                                                                          -transition_metal = 'transition_metal'[source]
                                                                          +transition_metal = 'transition_metal'[source]

                                                                          -class Specie(symbol: SpeciesLike, oxidation_state: float | None = None, spin: float | None = None)[source]
                                                                          +class Specie(symbol: SpeciesLike, oxidation_state: float | None = None, spin: float | None = None)[source]

                                                                          Bases: Species

                                                                          This maps the historical grammatically inaccurate Specie to Species to maintain backwards compatibility.

                                                                          @@ -9082,7 +9113,7 @@

                                                                          Submodules
                                                                          -class Species(symbol: SpeciesLike, oxidation_state: float | None = None, spin: float | None = None)[source]
                                                                          +class Species(symbol: SpeciesLike, oxidation_state: float | None = None, spin: float | None = None)[source]

                                                                          Bases: MSONable, Stringify

                                                                          An extension of Element with optional oxidation state and spin. Properties associated with Species should be “idealized” values, not calculated values. For example, @@ -9105,18 +9136,18 @@

                                                                          Submodules
                                                                          -STRING_MODE = 'SUPERSCRIPT'[source]
                                                                          +STRING_MODE = 'SUPERSCRIPT'[source]

                                                                          -as_dict() → dict[source]
                                                                          +as_dict() → dict[source]

                                                                          JSON-able dictionary representation.

                                                                          -property electronic_structure: str[source]
                                                                          +property electronic_structure: str[source]

                                                                          Electronic structure as string, with only valence electrons. The electrons are listed in order of increasing prinicpal quantum number

                                                                          @@ -9133,13 +9164,13 @@

                                                                          Submodules
                                                                          -property element: Element[source]
                                                                          +property element: Element[source]

                                                                          Underlying element object.

                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]
                                                                          Parameters:

                                                                          dct (dict) – Dict representation.

                                                                          @@ -9152,7 +9183,7 @@

                                                                          Submodules
                                                                          -classmethod from_str(species_string: str) → Self[source]
                                                                          +classmethod from_str(species_string: str) → Self[source]

                                                                          Get a Species from a string representation.

                                                                          Parameters:
                                                                          @@ -9170,23 +9201,42 @@

                                                                          Submodules
                                                                          -property full_electronic_structure: list[tuple[int, str, int]][source]
                                                                          -

                                                                          Full electronic structure as list of tuples, in order of increasing +property full_electronic_structure: list[tuple[int, str, int]][source] +

                                                                          Full electronic structure in order of increasing energy level (according to the Madelung rule). Therefore, the final element in the list gives the electronic structure of the valence shell.

                                                                          -

                                                                          For example, the electronic structure for Fe+2 is represented as: -[(1, “s”, 2), (2, “s”, 2), (2, “p”, 6), (3, “s”, 2), (3, “p”, 6), -(3, “d”, 6)].

                                                                          +
                                                                          +
                                                                          For example, the full electronic structure for Fe is:

                                                                          [(1, “s”, 2), (2, “s”, 2), (2, “p”, 6), (3, “s”, 2), (3, “p”, 6), +(4, “s”, 2), (3, “d”, 6)].

                                                                          +
                                                                          +

                                                                          References

                                                                          Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024, June 3]. National Institute of Standards and Technology, Gaithersburg, MD. DOI: https://doi.org/10.18434/T4W30F

                                                                          +
                                                                          +
                                                                          Returns:
                                                                          +

                                                                          A list of tuples representing each subshell, +where each tuple contains:

                                                                          +
                                                                          +
                                                                            +

                                                                          • n (int): Principal quantum number.

                                                                            • +

                                                                          • orbital_type (str): Orbital type (e.g., “s”, “p”, “d”, “f”).

                                                                            • +

                                                                          • electron_count (int): Number of electrons in the subshell.

                                                                            • +
                                                                          +
                                                                          +

                                                                          +
                                                                          +
                                                                          Return type:
                                                                          +

                                                                          list[tuple[int, str, int]]

                                                                          +
                                                                          +

                                                                          -get_crystal_field_spin(coordination: Literal['oct', 'tet'] = 'oct', spin_config: Literal['low', 'high'] = 'high') → float[source]
                                                                          +get_crystal_field_spin(coordination: Literal['oct', 'tet'] = 'oct', spin_config: Literal['low', 'high'] = 'high') → float[source]

                                                                          Calculate the crystal field spin based on coordination and spin configuration. Only works for transition metal species.

                                                                          @@ -9213,7 +9263,7 @@

                                                                          Submodules
                                                                          -get_nmr_quadrupole_moment(isotope: str | None = None) → float[source]
                                                                          +get_nmr_quadrupole_moment(isotope: str | None = None) → float[source]

                                                                          Get the nuclear electric quadrupole moment in units of e * millibarns.

                                                                          Parameters:
                                                                          @@ -9225,7 +9275,7 @@

                                                                          Submodules
                                                                          -get_shannon_radius(cn: str, spin: Literal['', 'Low Spin', 'High Spin'] = '', radius_type: Literal['ionic', 'crystal'] = 'ionic') → float[source]
                                                                          +get_shannon_radius(cn: str, spin: Literal['', 'Low Spin', 'High Spin'] = '', radius_type: Literal['ionic', 'crystal'] = 'ionic') → float[source]

                                                                          Get the local environment specific ionic radius for species.

                                                                          Parameters:
                                                                          @@ -9248,37 +9298,37 @@

                                                                          Submodules
                                                                          -property ionic_radius: float | None[source]
                                                                          +property ionic_radius: float | None[source]

                                                                          Ionic radius of specie. Returns None if data is not present.

                                                                          -property n_electrons: int[source]
                                                                          +property n_electrons: int[source]

                                                                          Total number of electrons in the Species.

                                                                          -property oxi_state: float | None[source]
                                                                          +property oxi_state: float | None[source]

                                                                          Oxidation state of Species.

                                                                          -property spin: float | None[source]
                                                                          +property spin: float | None[source]

                                                                          Spin of Species.

                                                                          -to_pretty_string() → str[source]
                                                                          +to_pretty_string() → str[source]

                                                                          String without properties.

                                                                          -property valence: tuple[int | np.nan, int][source]
                                                                          +property valence: tuple[int | np.nan, int][source]

                                                                          Valence subshell angular moment (L) and number of valence e- (v_e), obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d, and f orbitals, respectively.

                                                                          @@ -9288,7 +9338,7 @@

                                                                          Submodules
                                                                          -get_el_sp(obj: int) → Element[source]
                                                                          +get_el_sp(obj: int) → Element[source]
                                                                          get_el_sp(obj: SpeciesLike) → Element | Species | DummySpecies

                                                                          Utility function to get an Element, Species or DummySpecies from any input.

                                                                          @@ -9325,7 +9375,7 @@

                                                                          Submodules
                                                                          -class PeriodicSite(species: SpeciesLike | CompositionLike, coords: ArrayLike, lattice: Lattice, to_unit_cell: bool = False, coords_are_cartesian: bool = False, properties: dict | None = None, label: str | None = None, skip_checks: bool = False)[source]
                                                                          +class PeriodicSite(species: SpeciesLike | CompositionLike, coords: ArrayLike, lattice: Lattice, to_unit_cell: bool = False, coords_are_cartesian: bool = False, properties: dict | None = None, label: str | None = None, skip_checks: bool = False)[source]

                                                                          Bases: Site, MSONable

                                                                          Extension of generic Site object to periodic systems. PeriodicSite includes a lattice system.

                                                                          @@ -9365,13 +9415,13 @@

                                                                          Submodules
                                                                          -property a: float[source]
                                                                          +property a: float[source]

                                                                          Fractional a coordinate.

                                                                          -as_dict(verbosity: int = 0) → dict[source]
                                                                          +as_dict(verbosity: int = 0) → dict[source]

                                                                          JSON-serializable dict representation of PeriodicSite.

                                                                          Parameters:
                                                                          @@ -9383,25 +9433,25 @@

                                                                          Submodules
                                                                          -property b: float[source]
                                                                          +property b: float[source]

                                                                          Fractional b coordinate.

                                                                          -property c: float[source]
                                                                          +property c: float[source]

                                                                          Fractional c coordinate.

                                                                          -property coords: ndarray[source]
                                                                          +property coords: ndarray[source]

                                                                          Cartesian coordinates.

                                                                          -distance(other: Self, jimage: ArrayLike | None = None) → float[source]
                                                                          +distance(other: Self, jimage: ArrayLike | None = None) → float[source]

                                                                          Get distance between two sites assuming periodic boundary conditions.

                                                                          Parameters:
                                                                          @@ -9424,7 +9474,7 @@

                                                                          Submodules
                                                                          -distance_and_image(other: Self, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]
                                                                          +distance_and_image(other: Self, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]

                                                                          Get distance and instance between two sites assuming periodic boundary conditions. If the index jimage of two sites atom j is not specified it selects the j image nearest to the i atom and returns the distance and @@ -9456,7 +9506,7 @@

                                                                          Submodules
                                                                          -distance_and_image_from_frac_coords(fcoords: ArrayLike, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]
                                                                          +distance_and_image_from_frac_coords(fcoords: ArrayLike, jimage: ArrayLike | None = None) → tuple[float, np.ndarray][source]

                                                                          Get distance between site and a fractional coordinate assuming periodic boundary conditions. If the index jimage of two sites atom j is not specified it selects the j image nearest to the i atom and @@ -9489,13 +9539,13 @@

                                                                          Submodules
                                                                          -property frac_coords: ndarray[source]
                                                                          +property frac_coords: ndarray[source]

                                                                          Fractional coordinates.

                                                                          -classmethod from_dict(dct: dict, lattice: Lattice | None = None) → Self[source]
                                                                          +classmethod from_dict(dct: dict, lattice: Lattice | None = None) → Self[source]

                                                                          Create PeriodicSite from dict representation.

                                                                          Parameters:
                                                                          @@ -9514,7 +9564,7 @@

                                                                          Submodules
                                                                          -is_periodic_image(other: Self, tolerance: float = 1e-08, check_lattice: bool = True) → bool[source]
                                                                          +is_periodic_image(other: Self, tolerance: float = 1e-08, check_lattice: bool = True) → bool[source]

                                                                          Check if sites are periodic images of each other.

                                                                          Parameters:
                                                                          @@ -9536,31 +9586,31 @@

                                                                          Submodules
                                                                          -property lattice: Lattice[source]
                                                                          +property lattice: Lattice[source]

                                                                          Lattice associated with PeriodicSite.

                                                                          -to_unit_cell(in_place: bool = False) → Self | None[source]
                                                                          +to_unit_cell(in_place: bool = False) → Self | None[source]

                                                                          Move frac coords to within the unit cell.

                                                                          -property x: float[source]
                                                                          +property x: float[source]

                                                                          Cartesian x coordinate.

                                                                          -property y: float[source]
                                                                          +property y: float[source]

                                                                          Cartesian y coordinate.

                                                                          -property z: float[source]
                                                                          +property z: float[source]

                                                                          Cartesian z coordinate.

                                                                          @@ -9568,7 +9618,7 @@

                                                                          Submodules
                                                                          -class Site(species: SpeciesLike | CompositionLike, coords: ArrayLike, properties: dict | None = None, label: str | None = None, skip_checks: bool = False)[source]
                                                                          +class Site(species: SpeciesLike | CompositionLike, coords: ArrayLike, properties: dict | None = None, label: str | None = None, skip_checks: bool = False)[source]

                                                                          Bases: Hashable, MSONable

                                                                          A generalized non-periodic site. This is essentially a composition at a point in space, with some optional properties associated with it. A @@ -9604,13 +9654,13 @@

                                                                          Submodules
                                                                          -as_dict() → dict[source]
                                                                          +as_dict() → dict[source]

                                                                          JSON-serializable dict representation for Site.

                                                                          -distance(other: Site) → float[source]
                                                                          +distance(other: Site) → float[source]

                                                                          Get distance between two sites.

                                                                          Parameters:
                                                                          @@ -9627,7 +9677,7 @@

                                                                          Submodules
                                                                          -distance_from_point(pt: Vector3D) → float[source]
                                                                          +distance_from_point(pt: Vector3D) → float[source]

                                                                          Get distance between the site and a point in space.

                                                                          Parameters:
                                                                          @@ -9644,31 +9694,31 @@

                                                                          Submodules
                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]

                                                                          Create Site from dict representation.

                                                                          -property is_ordered: bool[source]
                                                                          +property is_ordered: bool[source]

                                                                          True if site is an ordered site, i.e., with a single species with occupancy 1.

                                                                          -property label: str[source]
                                                                          +property label: str[source]

                                                                          Site label.

                                                                          -position_atol = 1e-05[source]
                                                                          +position_atol = 1e-05[source]
                                                                          -property specie: Element | Species | DummySpecies[source]
                                                                          +property specie: Element | Species | DummySpecies[source]

                                                                          The Species/Element at the site. Only works for ordered sites. Otherwise an AttributeError is raised. Use this property sparingly. Robust design should make use of the property species instead. Note that the @@ -9683,31 +9733,31 @@

                                                                          Submodules
                                                                          -property species: Composition[source]
                                                                          +property species: Composition[source]

                                                                          The species on the site as a composition, e.g. Fe0.5Mn0.5.

                                                                          -property species_string: str[source]
                                                                          +property species_string: str[source]

                                                                          String representation of species on the site.

                                                                          -property x: float[source]
                                                                          +property x: float[source]

                                                                          Cartesian x coordinate.

                                                                          -property y: float[source]
                                                                          +property y: float[source]

                                                                          Cartesian y coordinate.

                                                                          -property z: float[source]
                                                                          +property z: float[source]

                                                                          Cartesian z coordinate.

                                                                          @@ -9720,7 +9770,7 @@

                                                                          Submodules
                                                                          -class Spectrum(x: NDArray, y: NDArray, *args, **kwargs)[source]
                                                                          +class Spectrum(x: NDArray, y: NDArray, *args, **kwargs)[source]

                                                                          Bases: MSONable

                                                                          Base class for any type of XAS, essentially just x, y values. Examples include XRD patterns, XANES, EXAFS, NMR, DOS, etc.

                                                                          @@ -9745,17 +9795,17 @@

                                                                          Submodules
                                                                          -XLABEL = 'x'[source]
                                                                          +XLABEL = 'x'[source]

                                                                          -YLABEL = 'y'[source]
                                                                          +YLABEL = 'y'[source]
                                                                          -copy() → Self[source]
                                                                          +copy() → Self[source]
                                                                          Returns:

                                                                          Copy of Spectrum object.

                                                                          @@ -9765,7 +9815,7 @@

                                                                          Submodules
                                                                          -get_interpolated_value(x: float) → float | list[float][source]
                                                                          +get_interpolated_value(x: float) → float | list[float][source]

                                                                          Get an interpolated y value for a particular x value.

                                                                          Parameters:
                                                                          @@ -9779,7 +9829,7 @@

                                                                          Submodules
                                                                          -normalize(mode: Literal['max', 'sum'] = 'max', value: float = 1.0) → None[source]
                                                                          +normalize(mode: Literal['max', 'sum'] = 'max', value: float = 1.0) → None[source]

                                                                          Normalize the spectrum with respect to the sum of intensity.

                                                                          Parameters:
                                                                          @@ -9795,7 +9845,7 @@

                                                                          Submodules
                                                                          -smear(sigma: float = 0.0, func: Literal['gaussian', 'lorentzian'] | Callable = 'gaussian') → None[source]
                                                                          +smear(sigma: float = 0.0, func: Literal['gaussian', 'lorentzian'] | Callable = 'gaussian') → None[source]

                                                                          Apply Gaussian/Lorentzian smearing to spectrum y value.

                                                                          Parameters:
                                                                          @@ -9812,7 +9862,7 @@

                                                                          Submodules
                                                                          -lorentzian(x: NDArray, x_0: float = 0, sigma: float = 1.0) → NDArray[source]
                                                                          +lorentzian(x: NDArray, x_0: float = 0, sigma: float = 1.0) → NDArray[source]

                                                                          The Lorentzian smearing function.

                                                                          Parameters:
                                                                          @@ -9836,7 +9886,7 @@

                                                                          Submodules
                                                                          -class IMolecule(species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float = 0.0, spin_multiplicity: int | None = None, validate_proximity: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, charge_spin_check: bool = True, properties: dict | None = None)[source]
                                                                          +class IMolecule(species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float = 0.0, spin_multiplicity: int | None = None, validate_proximity: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, charge_spin_check: bool = True, properties: dict | None = None)[source]

                                                                          Bases: SiteCollection, MSONable

                                                                          Basic immutable Molecule object without periodicity. Essentially a sequence of sites. IMolecule is made to be immutable so that they can @@ -9878,13 +9928,13 @@

                                                                          Submodules
                                                                          -as_dict() → dict[source]
                                                                          +as_dict() → dict[source]

                                                                          JSON-serializable dict representation of Molecule.

                                                                          -break_bond(ind1: int, ind2: int, tol: float = 0.2) → tuple[Self, Self][source]
                                                                          +break_bond(ind1: int, ind2: int, tol: float = 0.2) → tuple[Self, Self][source]

                                                                          Get two molecules based on breaking the bond between atoms at index ind1 and ind2.

                                                                          @@ -9908,19 +9958,19 @@

                                                                          Submodules
                                                                          -property center_of_mass: NDArray[source]
                                                                          +property center_of_mass: NDArray[source]

                                                                          Center of mass of molecule.

                                                                          -property charge: float[source]
                                                                          +property charge: float[source]

                                                                          Charge of molecule.

                                                                          -copy() → Self[source]
                                                                          +copy() → Self[source]

                                                                          Convenience method to get a copy of the molecule.

                                                                          Returns:
                                                                          @@ -9931,7 +9981,7 @@

                                                                          Submodules
                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]

                                                                          Reconstitute a Molecule object from a dict representation created using as_dict().

                                                                          Parameters:
                                                                          @@ -9945,7 +9995,7 @@

                                                                          Submodules
                                                                          -classmethod from_file(filename: PathLike) → Self | None[source]
                                                                          +classmethod from_file(filename: PathLike) → Self | None[source]

                                                                          Read a molecule from a file. Supported formats include xyz, gaussian input (gjf|g03|g09|com|inp), Gaussian output (.out|and pymatgen’s JSON-serialized molecules. Using openbabel, @@ -9963,7 +10013,7 @@

                                                                          Submodules
                                                                          -classmethod from_sites(sites: Sequence[Site], charge: float = 0, spin_multiplicity: int | None = None, validate_proximity: bool = False, charge_spin_check: bool = True, properties: dict | None = None) → Self[source]
                                                                          +classmethod from_sites(sites: Sequence[Site], charge: float = 0, spin_multiplicity: int | None = None, validate_proximity: bool = False, charge_spin_check: bool = True, properties: dict | None = None) → Self[source]

                                                                          Convenience constructor to make a Molecule from a list of sites.

                                                                          Parameters:
                                                                          @@ -9992,7 +10042,7 @@

                                                                          Submodules
                                                                          -classmethod from_str(input_string: str, fmt: Literal['xyz', 'gjf', 'g03', 'g09', 'com', 'inp', 'json', 'yaml']) → Self | Molecule[source]
                                                                          +classmethod from_str(input_string: str, fmt: Literal['xyz', 'gjf', 'g03', 'g09', 'com', 'inp', 'json', 'yaml']) → Self | Molecule[source]

                                                                          Reads the molecule from a string.

                                                                          Parameters:
                                                                          @@ -10013,7 +10063,7 @@

                                                                          Submodules
                                                                          -get_boxed_structure(a: float, b: float, c: float, images: ArrayLike = (1, 1, 1), random_rotation: bool = False, min_dist: float = 1.0, cls=None, offset: ArrayLike | None = None, no_cross: bool = False, reorder: bool = True) → IStructure | Structure[source]
                                                                          +get_boxed_structure(a: float, b: float, c: float, images: ArrayLike = (1, 1, 1), random_rotation: bool = False, min_dist: float = 1.0, cls=None, offset: ArrayLike | None = None, no_cross: bool = False, reorder: bool = True) → IStructure | Structure[source]

                                                                          Create a Structure from a Molecule by putting the Molecule in the center of a orthorhombic box. Useful for creating Structure for calculating molecules using periodic codes.

                                                                          @@ -10050,7 +10100,7 @@

                                                                          Submodules
                                                                          -get_centered_molecule() → Self[source]
                                                                          +get_centered_molecule() → Self[source]

                                                                          Get a Molecule centered at the center of mass.

                                                                          Returns:
                                                                          @@ -10061,7 +10111,7 @@

                                                                          Submodules
                                                                          -get_covalent_bonds(tol: float = 0.2) → list[CovalentBond][source]
                                                                          +get_covalent_bonds(tol: float = 0.2) → list[CovalentBond][source]

                                                                          Determine the covalent bonds in a molecule.

                                                                          Parameters:
                                                                          @@ -10076,7 +10126,7 @@

                                                                          Submodules
                                                                          -get_distance(i: int, j: int) → float[source]
                                                                          +get_distance(i: int, j: int) → float[source]

                                                                          Get distance between site i and j.

                                                                          Parameters:
                                                                          @@ -10093,7 +10143,7 @@

                                                                          Submodules
                                                                          -get_neighbors(site: Site, r: float) → list[Neighbor][source]
                                                                          +get_neighbors(site: Site, r: float) → list[Neighbor][source]

                                                                          Get all neighbors to a site within a sphere of radius r. Excludes the site itself.

                                                                          @@ -10111,7 +10161,7 @@

                                                                          Submodules
                                                                          -get_neighbors_in_shell(origin: ArrayLike, r: float, dr: float) → list[Neighbor][source]
                                                                          +get_neighbors_in_shell(origin: ArrayLike, r: float, dr: float) → list[Neighbor][source]

                                                                          Get all sites in a shell centered on origin (coords) between radii r-dr and r+dr.

                                                                          @@ -10130,7 +10180,7 @@

                                                                          Submodules
                                                                          -get_sites_in_sphere(pt: ArrayLike, r: float) → list[Neighbor][source]
                                                                          +get_sites_in_sphere(pt: ArrayLike, r: float) → list[Neighbor][source]

                                                                          Find all sites within a sphere from a point.

                                                                          Parameters:
                                                                          @@ -10147,25 +10197,25 @@

                                                                          Submodules
                                                                          -get_zmatrix() → str[source]
                                                                          +get_zmatrix() → str[source]

                                                                          Get a z-matrix representation of the molecule.

                                                                          -property nelectrons: float[source]
                                                                          +property nelectrons: float[source]

                                                                          Number of electrons in the molecule.

                                                                          -property spin_multiplicity: float[source]
                                                                          +property spin_multiplicity: float[source]

                                                                          Spin multiplicity of molecule.

                                                                          -to(filename: str = '', fmt: str = '') → str | None[source]
                                                                          +to(filename: str = '', fmt: str = '') → str | None[source]

                                                                          Outputs the molecule to a file or string.

                                                                          Parameters:
                                                                          @@ -10197,7 +10247,7 @@

                                                                          Submodules
                                                                          -class IStructure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]
                                                                          +class IStructure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]

                                                                          Bases: SiteCollection, MSONable

                                                                          Basic immutable Structure object with periodicity. Essentially a sequence of PeriodicSites having a common lattice. IStructure is made to be @@ -10253,13 +10303,13 @@

                                                                          Submodules
                                                                          -CellType[source]
                                                                          +CellType[source]

                                                                          alias of Literal[‘primitive’, ‘conventional’]

                                                                          -as_dataframe() → pd.DataFrame[source]
                                                                          +as_dataframe() → pd.DataFrame[source]

                                                                          Create a Pandas DataFrame of the sites. Structure-level attributes are stored in DataFrame.attrs.

                                                                          Example

                                                                          @@ -10270,7 +10320,7 @@

                                                                          Submodules
                                                                          -as_dict(verbosity: int = 1, fmt: Literal['abivars'] | None = None, **kwargs) → dict[str, Any][source]
                                                                          +as_dict(verbosity: int = 1, fmt: Literal['abivars'] | None = None, **kwargs) → dict[str, Any][source]

                                                                          Dict representation of Structure.

                                                                          Parameters:
                                                                          @@ -10297,13 +10347,13 @@

                                                                          Submodules
                                                                          -property charge: float[source]
                                                                          +property charge: float[source]

                                                                          Overall charge of the structure.

                                                                          -copy(site_properties: dict[str, Any] | None = None, sanitize: bool = False, properties: dict[str, Any] | None = None) → Self[source]
                                                                          +copy(site_properties: dict[str, Any] | None = None, sanitize: bool = False, properties: dict[str, Any] | None = None) → Self[source]

                                                                          Convenience method to get a copy of the structure, with options to add site properties.

                                                                          @@ -10332,26 +10382,26 @@

                                                                          Submodules
                                                                          -property density: float[source]
                                                                          +property density: float[source]

                                                                          The density in units of g/cm^3.

                                                                          -property distance_matrix: ndarray[source]
                                                                          +property distance_matrix: ndarray[source]

                                                                          The distance matrix between all sites in the structure. For periodic structures, this should return the nearest image distance.

                                                                          -property frac_coords[source]
                                                                          +property frac_coords[source]

                                                                          Fractional coordinates as a Nx3 numpy array.

                                                                          -classmethod from_dict(dct: dict[str, Any], fmt: Literal['abivars'] | None = None) → Self[source]
                                                                          +classmethod from_dict(dct: dict[str, Any], fmt: Literal['abivars'] | None = None) → Self[source]

                                                                          Reconstitute a Structure from a dict representation of Structure created using as_dict().

                                                                          @@ -10369,7 +10419,7 @@

                                                                          Submodules
                                                                          -classmethod from_file(filename: PathLike, primitive: bool = False, sort: bool = False, merge_tol: float = 0.0, **kwargs) → Structure | Self[source]
                                                                          +classmethod from_file(filename: PathLike, primitive: bool = False, sort: bool = False, merge_tol: float = 0.0, **kwargs) → Structure | Self[source]

                                                                          Read a structure from a file. For example, anything ending in a “cif” is assumed to be a Crystallographic Information Format file. Supported formats include CIF, POSCAR/CONTCAR, CHGCAR, LOCPOT, @@ -10394,7 +10444,7 @@

                                                                          Submodules
                                                                          -classmethod from_id(id_: str, source: Literal['Materials Project', 'COD'] = 'Materials Project', **kwargs) → Structure[source]
                                                                          +classmethod from_id(id_: str, source: Literal['Materials Project', 'COD'] = 'Materials Project', **kwargs) → Structure[source]

                                                                          Load a structure file based on an id, usually from an online source.

                                                                          Parameters:
                                                                          @@ -10409,7 +10459,7 @@

                                                                          Submodules
                                                                          -classmethod from_magnetic_spacegroup(msg: str | MagneticSpaceGroup, lattice: list | np.ndarray | Lattice, species: Sequence[str | Element | Species | DummySpecies | Composition], coords: Sequence[Sequence[float]], site_properties: dict[str, Sequence], coords_are_cartesian: bool = False, tol: float = 1e-05, labels: Sequence[str | None] | None = None) → Self[source]
                                                                          +classmethod from_magnetic_spacegroup(msg: str | MagneticSpaceGroup, lattice: list | np.ndarray | Lattice, species: Sequence[str | Element | Species | DummySpecies | Composition], coords: Sequence[Sequence[float]], site_properties: dict[str, Sequence], coords_are_cartesian: bool = False, tol: float = 1e-05, labels: Sequence[str | None] | None = None) → Self[source]

                                                                          Generate a structure using a magnetic spacegroup. Note that only symmetrically distinct species, coords and magmoms should be provided.] All equivalent sites are generated from the spacegroup operations.

                                                                          @@ -10468,7 +10518,7 @@

                                                                          Submodules
                                                                          -classmethod from_sites(sites: list[PeriodicSite], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, properties: dict | None = None) → Self[source]
                                                                          +classmethod from_sites(sites: list[PeriodicSite], charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, properties: dict | None = None) → Self[source]

                                                                          Convenience constructor to make a IStructure from a list of sites.

                                                                          Parameters:
                                                                          @@ -10499,7 +10549,7 @@

                                                                          Submodules
                                                                          -classmethod from_spacegroup(sg: str | int, lattice: list | np.ndarray | Lattice, species: Sequence[str | Element | Species | DummySpecies | Composition], coords: Sequence[Sequence[float]], site_properties: dict[str, Sequence] | None = None, coords_are_cartesian: bool = False, tol: float = 1e-05, labels: Sequence[str | None] | None = None) → Self[source]
                                                                          +classmethod from_spacegroup(sg: str | int, lattice: list | np.ndarray | Lattice, species: Sequence[str | Element | Species | DummySpecies | Composition], coords: Sequence[Sequence[float]], site_properties: dict[str, Sequence] | None = None, coords_are_cartesian: bool = False, tol: float = 1e-05, labels: Sequence[str | None] | None = None) → Self[source]

                                                                          Generate a structure using a spacegroup. Note that only symmetrically distinct species and coords should be provided. All equivalent sites are generated from the spacegroup operations.

                                                                          @@ -10550,7 +10600,7 @@

                                                                          Submodules
                                                                          -classmethod from_str(input_string: str, fmt: FileFormats, primitive: bool = False, sort: bool = False, merge_tol: float = 0.0, **kwargs) → Structure | Self[source]
                                                                          +classmethod from_str(input_string: str, fmt: FileFormats, primitive: bool = False, sort: bool = False, merge_tol: float = 0.0, **kwargs) → Structure | Self[source]

                                                                          Read a structure from a string.

                                                                          Parameters:
                                                                          @@ -10576,7 +10626,7 @@

                                                                          Submodules
                                                                          -get_all_neighbors(r: float, include_index: bool = False, include_image: bool = False, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08) → list[list[PeriodicNeighbor]][source]
                                                                          +get_all_neighbors(r: float, include_index: bool = False, include_image: bool = False, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08) → list[list[PeriodicNeighbor]][source]

                                                                          Get neighbors for each atom in the unit cell, out to a distance r. Use this method if you are planning on looping over all sites in the crystal. If you only want neighbors for a particular site, use the @@ -10625,7 +10675,7 @@

                                                                          Submodules
                                                                          -get_all_neighbors_old(r: float, include_index: bool = False, include_image: bool = False, include_site: bool = True)[source]
                                                                          +get_all_neighbors_old(r: float, include_index: bool = False, include_image: bool = False, include_site: bool = True)[source]

                                                                          Get neighbors for each atom in the unit cell, out to a distance r. Use this method if you are planning on looping over all sites in the crystal. If you only want neighbors for a particular site, use the @@ -10663,7 +10713,7 @@

                                                                          Submodules
                                                                          -get_all_neighbors_py(r: float, include_index: bool = False, include_image: bool = False, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08) → list[list[PeriodicNeighbor]][source]
                                                                          +get_all_neighbors_py(r: float, include_index: bool = False, include_image: bool = False, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08) → list[list[PeriodicNeighbor]][source]

                                                                          Get neighbors for each atom in the unit cell, out to a distance r. Use this method if you are planning on looping over all sites in the crystal. If you only want neighbors for a particular site, use the @@ -10708,7 +10758,7 @@

                                                                          Submodules
                                                                          -get_distance(i: int, j: int, jimage=None) → float[source]
                                                                          +get_distance(i: int, j: int, jimage=None) → float[source]

                                                                          Get distance between site i and j assuming periodic boundary conditions. If the index jimage of two sites atom j is not specified it selects the jimage nearest to the i atom and returns the distance and @@ -10732,7 +10782,7 @@

                                                                          Submodules
                                                                          -get_miller_index_from_site_indexes(site_ids: list[int], round_dp: int = 4, verbose: bool = True) → MillerIndex[source]
                                                                          +get_miller_index_from_site_indexes(site_ids: list[int], round_dp: int = 4, verbose: bool = True) → MillerIndex[source]

                                                                          Get the Miller index of a plane from a set of sites indexes.

                                                                          A minimum of 3 sites are required. If more than 3 sites are given the best plane that minimises the distance to all points will be @@ -10760,7 +10810,7 @@

                                                                          Submodules
                                                                          -get_neighbor_list(r: float, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08, exclude_self: bool = True) → tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray][source]
                                                                          +get_neighbor_list(r: float, sites: Sequence[PeriodicSite] | None = None, numerical_tol: float = 1e-08, exclude_self: bool = True) → tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray][source]

                                                                          Get neighbor lists using numpy array representations without constructing Neighbor objects. If the cython extension is installed, this method will be orders of magnitude faster than get_all_neighbors_old and 2-3x faster @@ -10798,7 +10848,7 @@

                                                                          Submodules
                                                                          -get_neighbors(site: PeriodicSite, r: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]
                                                                          +get_neighbors(site: PeriodicSite, r: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]

                                                                          Get all neighbors to a site within a sphere of radius r. Excludes the site itself.

                                                                          @@ -10820,7 +10870,7 @@

                                                                          Submodules
                                                                          -get_neighbors_in_shell(origin: ArrayLike, r: float, dr: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]
                                                                          +get_neighbors_in_shell(origin: ArrayLike, r: float, dr: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]

                                                                          Get all sites in a shell centered on origin (coords) between radii r-dr and r+dr.

                                                                          @@ -10844,7 +10894,7 @@

                                                                          Submodules
                                                                          -get_neighbors_old(site, r, include_index=False, include_image=False)[source]
                                                                          +get_neighbors_old(site, r, include_index=False, include_image=False)[source]

                                                                          Get all neighbors to a site within a sphere of radius r. Excludes the site itself.

                                                                          @@ -10866,7 +10916,7 @@

                                                                          Submodules
                                                                          -get_orderings(mode: Literal['enum', 'sqs'] = 'enum', **kwargs) → list[Structure][source]
                                                                          +get_orderings(mode: Literal['enum', 'sqs'] = 'enum', **kwargs) → list[Structure][source]

                                                                          Get list of orderings for a disordered structure. If structure does not contain disorder, the default structure is returned.

                                                                          @@ -10892,7 +10942,7 @@

                                                                          Submodules
                                                                          -get_primitive_structure(tolerance: float = 0.25, use_site_props: bool = False, constrain_latt: list | dict | None = None) → Self[source]
                                                                          +get_primitive_structure(tolerance: float = 0.25, use_site_props: bool = False, constrain_latt: list | dict | None = None) → Self[source]

                                                                          Find a smaller unit cell than the input. Sometimes it doesn’t find the smallest possible one, so this method is recursively called until it is unable to find a smaller cell.

                                                                          @@ -10921,7 +10971,7 @@

                                                                          Submodules
                                                                          -get_reduced_structure(reduction_algo: Literal['niggli', 'LLL'] = 'niggli') → Self[source]
                                                                          +get_reduced_structure(reduction_algo: Literal['niggli', 'LLL'] = 'niggli') → Self[source]

                                                                          Get a reduced structure.

                                                                          Parameters:
                                                                          @@ -10939,7 +10989,7 @@

                                                                          Submodules
                                                                          -get_sites_in_sphere(pt: ArrayLike, r: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]
                                                                          +get_sites_in_sphere(pt: ArrayLike, r: float, include_index: bool = False, include_image: bool = False) → list[PeriodicNeighbor][source]

                                                                          Find all sites within a sphere from the point, including a site (if any) sitting on the point itself. This includes sites in other periodic images.

                                                                          Algorithm:

                                                                          @@ -10972,7 +11022,7 @@

                                                                          Submodules
                                                                          -get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Self | Structure[source]
                                                                          +get_sorted_structure(key: Callable | None = None, reverse: bool = False) → Self | Structure[source]

                                                                          Get a sorted copy of the structure. The parameters have the same meaning as in list.sort. By default, sites are sorted by the electronegativity of the species.

                                                                          @@ -10991,7 +11041,7 @@

                                                                          Submodules
                                                                          -get_space_group_info(symprec: float = 0.01, angle_tolerance: float = 5.0) → tuple[str, int][source]
                                                                          +get_space_group_info(symprec: float = 0.01, angle_tolerance: float = 5.0) → tuple[str, int][source]

                                                                          Get the spacegroup of a structure.

                                                                          Parameters:
                                                                          @@ -11017,7 +11067,7 @@

                                                                          Submodules
                                                                          -get_symmetric_neighbor_list(r: float, sg: str | None, unique: bool = False, numerical_tol: float = 1e-08, exclude_self: bool = True) → tuple[ndarray, ...][source]
                                                                          +get_symmetric_neighbor_list(r: float, sg: str | None, unique: bool = False, numerical_tol: float = 1e-08, exclude_self: bool = True) → tuple[ndarray, ...][source]

                                                                          Similar to ‘get_neighbor_list’ with sites=None, but the neighbors are grouped by symmetry. The returned values are a tuple of numpy arrays (center_indices, points_indices, offset_vectors, distances, symmetry_indices). @@ -11064,9 +11114,48 @@

                                                                          Submodules +
                                                                          +get_symmetry_dataset(backend: Literal['moyopy'], **kwargs) → moyopy.MoyoDataset[source]
                                                                          +
                                                                          +get_symmetry_dataset(backend: Literal['spglib'], **kwargs) → spglib.SpglibDataset
                                                                          +

                                                                          Get a symmetry dataset from the structure using either moyopy or spglib backend.

                                                                          +

                                                                          If using the spglib backend (default), please cite:

                                                                          +

                                                                          Togo, A., Shinohara, K., & Tanaka, I. (2024). Spglib: a software library for crystal +symmetry search. Science and Technology of Advanced Materials: Methods, 4(1), 2384822-2384836. +https://doi.org/10.1080/27660400.2024.2384822

                                                                          +
                                                                          +
                                                                          Parameters:
                                                                          +
                                                                            +

                                                                          • backend ("moyopy" | "spglib") – Which symmetry analysis backend to use. +Defaults to “spglib”.

                                                                            • +

                                                                          • return_raw_dataset (bool) – Whether to return the raw Dataset object from the backend. The default is +False, which returns a dict with a common subset of the data present in both datasets. If you use the +raw Dataset object, we do not guarantee that the format of the output is not going to change.

                                                                            • +

                                                                          • symprec (float) – Tolerance for symmetry determination. Defaults to 0.01 A.

                                                                            • +

                                                                          • **kwargs – Additional arguments passed to the respective backend’s constructor. +For spglib, these are passed to SpacegroupAnalyzer (e.g. symprec, angle_tolerance). +For moyopy, these are passed to MoyoDataset constructor.

                                                                            • +
                                                                          +
                                                                          +
                                                                          Returns:
                                                                          +

                                                                          Symmetry dataset from the chosen backend.

                                                                          +
                                                                          +
                                                                          Return type:
                                                                          +

                                                                          MoyoDataset | SpglibDataset

                                                                          +
                                                                          +
                                                                          Raises:
                                                                          +
                                                                            +

                                                                          • ImportError – If the requested backend is not installed.

                                                                            • +

                                                                          • ValueError – If an invalid backend is specified.

                                                                            • +
                                                                          +
                                                                          +
                                                                          +

                                                                          +
                                                                          -interpolate(end_structure: Self | Structure, nimages: int | Iterable = 10, interpolate_lattices: bool = False, pbc: bool = True, autosort_tol: float = 0, end_amplitude: float = 1) → list[Self][source]
                                                                          +interpolate(end_structure: Self | Structure, nimages: int | Iterable = 10, interpolate_lattices: bool = False, pbc: bool = True, autosort_tol: float = 0, end_amplitude: float = 1) → list[Self][source]

                                                                          Interpolate between this structure and end_structure. Useful for construction of NEB inputs. To obtain useful results, the cell setting and order of sites must consistent across the start and end structures.

                                                                          @@ -11107,19 +11196,19 @@

                                                                          Submodules
                                                                          -property is_3d_periodic: bool[source]
                                                                          +property is_3d_periodic: bool[source]

                                                                          Whether the Lattice is periodic in all directions.

                                                                          -property lattice: Lattice[source]
                                                                          +property lattice: Lattice[source]

                                                                          Lattice of the structure.

                                                                          -matches(other: Self | Structure, anonymous: bool = False, **kwargs) → bool[source]
                                                                          +matches(other: Self | Structure, anonymous: bool = False, **kwargs) → bool[source]

                                                                          Check whether this structure is similar to another structure. Basically a convenience method to call structure matching.

                                                                          @@ -11143,20 +11232,20 @@

                                                                          Submodules
                                                                          -property pbc: PbcLike[source]
                                                                          +property pbc: PbcLike[source]

                                                                          The periodicity of the structure.

                                                                          -property properties: dict[source]
                                                                          +property properties: dict[source]

                                                                          Properties associated with the whole Structure. Note that this information is only guaranteed to be saved if serializing to native pymatgen output formats (JSON/YAML).

                                                                          -to(filename: PathLike = '', fmt: FileFormats = '', **kwargs) → str[source]
                                                                          +to(filename: PathLike = '', fmt: FileFormats = '', **kwargs) → str[source]

                                                                          Output the structure to a file or string.

                                                                          Parameters:
                                                                          @@ -11190,7 +11279,7 @@

                                                                          Submodules
                                                                          -to_cell(cell_type: Literal['primitive', 'conventional'], **kwargs) → Structure[source]
                                                                          +to_cell(cell_type: Literal['primitive', 'conventional'], **kwargs) → Structure[source]

                                                                          Get a cell based on the current structure.

                                                                          Parameters:
                                                                          @@ -11211,7 +11300,7 @@

                                                                          Submodules
                                                                          -to_conventional(**kwargs) → Structure[source]
                                                                          +to_conventional(**kwargs) → Structure[source]

                                                                          Get a conventional cell based on the current structure.

                                                                          Parameters:
                                                                          @@ -11229,7 +11318,7 @@

                                                                          Submodules
                                                                          -to_primitive(**kwargs) → Structure[source]
                                                                          +to_primitive(**kwargs) → Structure[source]

                                                                          Get a primitive cell based on the current structure.

                                                                          Parameters:
                                                                          @@ -11247,13 +11336,13 @@

                                                                          Submodules
                                                                          -unset_charge() → None[source]
                                                                          +unset_charge() → None[source]

                                                                          Reset the charge to None. E.g. to compute it dynamically based on oxidation states.

                                                                          -property volume: float[source]
                                                                          +property volume: float[source]

                                                                          The volume of the structure in Angstrom^3.

                                                                          @@ -11261,7 +11350,7 @@

                                                                          Submodules
                                                                          -class Molecule(species: Sequence[SpeciesLike], coords: Sequence[ArrayLike], charge: float = 0.0, spin_multiplicity: int | None = None, validate_proximity: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, charge_spin_check: bool = True, properties: dict | None = None)[source]
                                                                          +class Molecule(species: Sequence[SpeciesLike], coords: Sequence[ArrayLike], charge: float = 0.0, spin_multiplicity: int | None = None, validate_proximity: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, charge_spin_check: bool = True, properties: dict | None = None)[source]

                                                                          Bases: IMolecule, MutableSequence

                                                                          Mutable Molecule. It has all the methods in IMolecule, and allows a user to perform edits on the molecule.

                                                                          @@ -11299,7 +11388,7 @@

                                                                          Submodules
                                                                          -append(species: CompositionLike, coords: ArrayLike, validate_proximity: bool = False, properties: dict | None = None) → Self[source]
                                                                          +append(species: CompositionLike, coords: ArrayLike, validate_proximity: bool = False, properties: dict | None = None) → Self[source]

                                                                          Append a site to the molecule.

                                                                          Parameters:
                                                                          @@ -11319,7 +11408,7 @@

                                                                          Submodules
                                                                          -apply_operation(symm_op: SymmOp) → Self[source]
                                                                          +apply_operation(symm_op: SymmOp) → Self[source]

                                                                          Apply a symmetry operation to the molecule.

                                                                          Parameters:
                                                                          @@ -11336,7 +11425,7 @@

                                                                          Submodules
                                                                          -calculate(calculator: Literal['gfn2-xtb'] | Calculator = 'gfn2-xtb', verbose: bool = False) → Calculator[source]
                                                                          +calculate(calculator: Literal['gfn2-xtb'] | Calculator = 'gfn2-xtb', verbose: bool = False) → Calculator[source]

                                                                          Perform an ASE calculation.

                                                                          Parameters:
                                                                          @@ -11356,7 +11445,7 @@

                                                                          Submodules
                                                                          -insert(idx: int, species: CompositionLike, coords: ArrayLike, validate_proximity: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]
                                                                          +insert(idx: int, species: CompositionLike, coords: ArrayLike, validate_proximity: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]

                                                                          Insert a site to the molecule.

                                                                          Parameters:
                                                                          @@ -11378,7 +11467,7 @@

                                                                          Submodules
                                                                          -perturb(distance: float) → Self[source]
                                                                          +perturb(distance: float) → Self[source]

                                                                          Perform a random perturbation of the sites in a structure to break symmetries.

                                                                          @@ -11396,7 +11485,7 @@

                                                                          Submodules
                                                                          -relax(calculator: str | Calculator = 'gfn2-xtb', optimizer: str | Optimizer = 'FIRE', steps: int = 500, fmax: float = 0.1, opt_kwargs: dict | None = None, return_trajectory: bool = False, verbose: bool = False) → Self | tuple[Self, TrajectoryObserver][source]
                                                                          +relax(calculator: str | Calculator = 'gfn2-xtb', optimizer: str | Optimizer = 'FIRE', steps: int = 500, fmax: float = 0.1, opt_kwargs: dict | None = None, return_trajectory: bool = False, verbose: bool = False) → Self | tuple[Self, TrajectoryObserver][source]

                                                                          Perform a molecule relaxation using an ASE calculator.

                                                                          Parameters:
                                                                          @@ -11428,7 +11517,7 @@

                                                                          Submodules
                                                                          -remove_sites(indices: Sequence[int]) → Self[source]
                                                                          +remove_sites(indices: Sequence[int]) → Self[source]

                                                                          Delete sites with at indices.

                                                                          Parameters:
                                                                          @@ -11445,7 +11534,7 @@

                                                                          Submodules
                                                                          -remove_species(species: Sequence[SpeciesLike]) → Self[source]
                                                                          +remove_species(species: Sequence[SpeciesLike]) → Self[source]

                                                                          Remove all occurrences of a species from a molecule.

                                                                          Parameters:
                                                                          @@ -11462,14 +11551,13 @@

                                                                          Submodules
                                                                          -rotate_sites(indices: Sequence[int] | None = None, theta: float = 0.0, axis: ArrayLike | None = None, anchor: ArrayLike | None = None) → Self[source]
                                                                          +rotate_sites(indices: Sequence[int] | None = None, theta: float = 0.0, axis: ArrayLike | None = None, anchor: ArrayLike | None = None) → Self[source]

                                                                          Rotate specific sites by some angle around vector at anchor.

                                                                          Parameters:
                                                                            -

                                                                          • indices (list) – List of site indices on which to perform the -translation.

                                                                            • -

                                                                          • theta (float) – Angle in radians

                                                                            • +

                                                                          • indices (list) – Site indices on which to perform the rotation.

                                                                            • +

                                                                          • theta (float) – Angle in radians.

                                                                          • axis (3x1 array) – Rotation axis vector.

                                                                          • anchor (3x1 array) – Point of rotation.

                                                                          @@ -11485,7 +11573,7 @@

                                                                          Submodules
                                                                          -set_charge_and_spin(charge: float, spin_multiplicity: int | None = None) → Self[source]
                                                                          +set_charge_and_spin(charge: float, spin_multiplicity: int | None = None) → Self[source]

                                                                          Set the charge and spin multiplicity.

                                                                          Parameters:
                                                                          @@ -11508,7 +11596,7 @@

                                                                          Submodules
                                                                          -substitute(index: int, func_group: IMolecule | Self | str, bond_order: int = 1) → Self[source]
                                                                          +substitute(index: int, func_group: IMolecule | Self | str, bond_order: int = 1) → Self[source]

                                                                          Substitute atom at index with a functional group.

                                                                          Parameters:
                                                                          @@ -11545,7 +11633,7 @@

                                                                          Submodules
                                                                          -translate_sites(indices: Sequence[int] | None = None, vector: ArrayLike | None = None) → Self[source]
                                                                          +translate_sites(indices: Sequence[int] | None = None, vector: ArrayLike | None = None) → Self[source]

                                                                          Translate specific sites by some vector, keeping the sites within the unit cell.

                                                                          @@ -11569,7 +11657,7 @@

                                                                          Submodules
                                                                          -class Neighbor(species: Composition, coords: NDArray, properties: dict | None = None, nn_distance: float = 0.0, index: int = 0, label: str | None = None)[source]
                                                                          +class Neighbor(species: Composition, coords: NDArray, properties: dict | None = None, nn_distance: float = 0.0, index: int = 0, label: str | None = None)[source]

                                                                          Bases: Site

                                                                          Simple Site subclass to contain a neighboring atom that skips all the unnecessary checks for speed. Can be used as a fixed-length tuple of size 3 to retain backwards compatibility with past use cases.

                                                                          @@ -11591,13 +11679,13 @@

                                                                          Submodules
                                                                          -as_dict() → dict[source]
                                                                          +as_dict() → dict[source]

                                                                          Note that method calls the super of Site, which is MSONable itself.

                                                                          -classmethod from_dict(dct: dict) → Site[source]
                                                                          +classmethod from_dict(dct: dict) → Site[source]

                                                                          Get a Neighbor from a dict.

                                                                          Parameters:
                                                                          @@ -11613,7 +11701,7 @@

                                                                          Submodules
                                                                          -class PeriodicNeighbor(species: Composition, coords: NDArray, lattice: Lattice, properties: dict | None = None, nn_distance: float = 0.0, index: int = 0, image: tuple = (0, 0, 0), label: str | None = None)[source]
                                                                          +class PeriodicNeighbor(species: Composition, coords: NDArray, lattice: Lattice, properties: dict | None = None, nn_distance: float = 0.0, index: int = 0, image: tuple = (0, 0, 0), label: str | None = None)[source]

                                                                          Bases: PeriodicSite

                                                                          Simple PeriodicSite subclass to contain a neighboring atom that skips all the unnecessary checks for speed. Can be used as a fixed-length tuple of @@ -11639,19 +11727,19 @@

                                                                          Submodules
                                                                          -as_dict() → dict[source]
                                                                          +as_dict() → dict[source]

                                                                          Note that method calls the super of Site, which is MSONable itself.

                                                                          -property coords: NDArray[source]
                                                                          +property coords: NDArray[source]

                                                                          Cartesian coords.

                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                          +classmethod from_dict(dct: dict) → Self[source]

                                                                          Get a PeriodicNeighbor from a dict.

                                                                          Parameters:
                                                                          @@ -11667,7 +11755,7 @@

                                                                          Submodules
                                                                          -class SiteCollection[source]
                                                                          +class SiteCollection[source]

                                                                          Bases: Sequence, ABC

                                                                          Basic SiteCollection. Essentially a sequence of Sites or PeriodicSites. This serves as a base class for Molecule (a collection of Site, i.e., no @@ -11676,12 +11764,12 @@

                                                                          Submodules
                                                                          -DISTANCE_TOLERANCE: ClassVar[float] = 0.5[source]
                                                                          +DISTANCE_TOLERANCE: ClassVar[float] = 0.5[source]

                                                                          -add_oxidation_state_by_element(oxidation_states: dict[str, float]) → Self[source]
                                                                          +add_oxidation_state_by_element(oxidation_states: dict[str, float]) → Self[source]

                                                                          Add oxidation states.

                                                                          Parameters:
                                                                          @@ -11702,7 +11790,7 @@

                                                                          Submodules
                                                                          -add_oxidation_state_by_guess(**kwargs) → Self[source]
                                                                          +add_oxidation_state_by_guess(**kwargs) → Self[source]

                                                                          Decorates the structure with oxidation state, guessing using Composition.oxi_state_guesses(). If multiple guesses are found we take the first one.

                                                                          @@ -11715,7 +11803,7 @@

                                                                          Submodules
                                                                          -add_oxidation_state_by_site(oxidation_states: list[float]) → Self[source]
                                                                          +add_oxidation_state_by_site(oxidation_states: list[float]) → Self[source]

                                                                          Add oxidation states to a structure by site.

                                                                          Parameters:
                                                                          @@ -11736,7 +11824,7 @@

                                                                          Submodules
                                                                          -add_site_property(property_name: str, values: Sequence | np.ndarray) → Self[source]
                                                                          +add_site_property(property_name: str, values: Sequence | np.ndarray) → Self[source]

                                                                          Add a property to a site. Note: This is the preferred method for adding magnetic moments, selective dynamics, and related site-specific properties to a structure/molecule object.

                                                                          @@ -11765,7 +11853,7 @@

                                                                          Submodules
                                                                          -add_spin_by_element(spins: dict[str, float]) → Self[source]
                                                                          +add_spin_by_element(spins: dict[str, float]) → Self[source]

                                                                          Add spin states to structure.

                                                                          Parameters:
                                                                          @@ -11777,7 +11865,7 @@

                                                                          Submodules
                                                                          -add_spin_by_site(spins: Sequence[float]) → Self[source]
                                                                          +add_spin_by_site(spins: Sequence[float]) → Self[source]

                                                                          Add spin states to structure by site.

                                                                          Parameters:
                                                                          @@ -11788,58 +11876,58 @@

                                                                          Submodules
                                                                          -property alphabetical_formula: str[source]
                                                                          +property alphabetical_formula: str[source]

                                                                          The formula as a string.

                                                                          -property atomic_numbers: tuple[int, ...][source]
                                                                          +property atomic_numbers: tuple[int, ...][source]

                                                                          Tuple of atomic numbers.

                                                                          -property cart_coords: ndarray[source]
                                                                          +property cart_coords: ndarray[source]

                                                                          An np.array of the Cartesian coordinates of sites in the structure.

                                                                          -property charge: float[source]
                                                                          +property charge: float[source]

                                                                          The net charge of the structure based on oxidation states. If Elements are found, a charge of 0 is assumed.

                                                                          -property chemical_system: str[source]
                                                                          +property chemical_system: str[source]

                                                                          The chemical system of the structure.

                                                                          -property chemical_system_set: set[str][source]
                                                                          +property chemical_system_set: set[str][source]

                                                                          The set of chemical systems in the structure. E.g. {“Al”, “Ga”, “In”, “N”} for a AlGaInN quaternary.

                                                                          -property composition: Composition[source]
                                                                          +property composition: Composition[source]

                                                                          The structure’s corresponding Composition object.

                                                                          -abstract copy() → Self[source]
                                                                          +abstract copy() → Self[source]

                                                                          Get a copy of itself. Concrete subclasses should implement this method.

                                                                          -property distance_matrix: ndarray[source]
                                                                          +property distance_matrix: ndarray[source]

                                                                          The distance matrix between all sites in the structure. For periodic structures, this is overwritten to return the nearest image distance.

                                                                          @@ -11847,13 +11935,13 @@

                                                                          Submodules
                                                                          -property elements: list[Element | Species | DummySpecies][source]
                                                                          +property elements: list[Element | Species | DummySpecies][source]

                                                                          The elements in the structure as a list of Element objects.

                                                                          -extract_cluster(target_sites: list[Site], **kwargs) → list[Site][source]
                                                                          +extract_cluster(target_sites: list[Site], **kwargs) → list[Site][source]

                                                                          Extract a cluster of atoms based on bond lengths.

                                                                          Parameters:
                                                                          @@ -11870,13 +11958,13 @@

                                                                          Submodules
                                                                          -property formula: str[source]
                                                                          +property formula: str[source]

                                                                          The formula as a string.

                                                                          -from_ase_atoms(**kwargs) → Structure[source]
                                                                          +from_ase_atoms(**kwargs) → Structure[source]

                                                                          Convert ase.Atoms to pymatgen Structure.

                                                                          Parameters:
                                                                          @@ -11890,19 +11978,19 @@

                                                                          Submodules
                                                                          -abstract classmethod from_file(filename: str) → None[source]
                                                                          +abstract classmethod from_file(filename: str) → None[source]

                                                                          Read in SiteCollection from a filename.

                                                                          -abstract classmethod from_str(input_string: str, fmt: Any) → None[source]
                                                                          +abstract classmethod from_str(input_string: str, fmt: Any) → None[source]

                                                                          Read in SiteCollection from a string.

                                                                          -get_angle(i: int, j: int, k: int) → float[source]
                                                                          +get_angle(i: int, j: int, k: int) → float[source]

                                                                          Get angle specified by three sites.

                                                                          Parameters:
                                                                          @@ -11920,7 +12008,7 @@

                                                                          Submodules
                                                                          -get_dihedral(i: int, j: int, k: int, l: int) → float[source]
                                                                          +get_dihedral(i: int, j: int, k: int, l: int) → float[source]

                                                                          Get dihedral angle specified by four sites.

                                                                          Parameters:
                                                                          @@ -11939,7 +12027,7 @@

                                                                          Submodules
                                                                          -abstract get_distance(i: int, j: int) → float[source]
                                                                          +abstract get_distance(i: int, j: int) → float[source]

                                                                          Get distance between sites at index i and j.

                                                                          Parameters:
                                                                          @@ -11956,27 +12044,27 @@

                                                                          Submodules
                                                                          -group_by_types() → Iterator[Site | PeriodicSite][source]
                                                                          +group_by_types() → Iterator[Site | PeriodicSite][source]

                                                                          Iterate over species grouped by type.

                                                                          -indices_from_symbol(symbol: str) → tuple[int, ...][source]
                                                                          +indices_from_symbol(symbol: str) → tuple[int, ...][source]

                                                                          Get a tuple with the sequential indices of the sites that contain an element with the given chemical symbol.

                                                                          -property is_ordered: bool[source]
                                                                          +property is_ordered: bool[source]

                                                                          Check if structure is ordered, meaning no partial occupancies in any of the sites.

                                                                          -is_valid(tol: float = 0.5) → bool[source]
                                                                          +is_valid(tol: float = 0.5) → bool[source]

                                                                          True if SiteCollection does not contain atoms that are too close together. Note that the distance definition is based on type of SiteCollection. Cartesian distances are used for non-periodic @@ -11996,37 +12084,37 @@

                                                                          Submodules
                                                                          -property labels: list[str | None][source]
                                                                          +property labels: list[str | None][source]

                                                                          Site labels as a list.

                                                                          -property n_elems: int[source]
                                                                          +property n_elems: int[source]

                                                                          Number of types of atoms.

                                                                          -property ntypesp: int[source]
                                                                          +property ntypesp: int[source]

                                                                          Number of types of atoms.

                                                                          -property num_sites: int[source]
                                                                          +property num_sites: int[source]

                                                                          Number of sites.

                                                                          -property reduced_formula: str[source]
                                                                          +property reduced_formula: str[source]

                                                                          The reduced formula as a string.

                                                                          -relabel_sites(ignore_uniq: bool = False) → Self[source]
                                                                          +relabel_sites(ignore_uniq: bool = False) → Self[source]

                                                                          Relabel sites to ensure they are unique.

                                                                          Site labels are updated in-place, and relabeled by suffixing _1, _2, …, _n for duplicates. Call Structure.copy().relabel_sites() to avoid modifying the original structure.

                                                                          @@ -12046,13 +12134,13 @@

                                                                          Submodules
                                                                          -remove_oxidation_states() → Self[source]
                                                                          +remove_oxidation_states() → Self[source]

                                                                          Removes oxidation states from a structure.

                                                                          -remove_site_property(property_name: str) → Self[source]
                                                                          +remove_site_property(property_name: str) → Self[source]

                                                                          Removes a property to a site.

                                                                          Parameters:
                                                                          @@ -12069,13 +12157,13 @@

                                                                          Submodules
                                                                          -remove_spin() → Self[source]
                                                                          +remove_spin() → Self[source]

                                                                          Remove spin states from structure.

                                                                          -replace_species(species_mapping: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]], in_place: bool = True) → Self[source]
                                                                          +replace_species(species_mapping: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]], in_place: bool = True) → Self[source]

                                                                          Replace species.

                                                                          Note that this resets the label of any affected site to species_string.

                                                                          @@ -12100,20 +12188,20 @@

                                                                          Submodules
                                                                          -property site_properties: dict[str, Sequence][source]
                                                                          +property site_properties: dict[str, Sequence][source]

                                                                          The site properties as a dict of sequences. E.g. {“magmom”: (5, -5), “charge”: (-4, 4)}.

                                                                          -property sites: list[PeriodicSite] | tuple[PeriodicSite, ...][source]
                                                                          +property sites: list[PeriodicSite] | tuple[PeriodicSite, ...][source]

                                                                          The sites in the Structure.

                                                                          -property species: list[Element | Species][source]
                                                                          +property species: list[Element | Species][source]

                                                                          Only works for ordered structures.

                                                                          Raises:
                                                                          @@ -12130,27 +12218,27 @@

                                                                          Submodules
                                                                          -property species_and_occu: list[Composition][source]
                                                                          +property species_and_occu: list[Composition][source]

                                                                          List of species and occupancies at each site of the structure.

                                                                          -property symbol_set: tuple[str, ...][source]
                                                                          +property symbol_set: tuple[str, ...][source]

                                                                          Tuple with the set of chemical symbols. Note that len(symbol_set) == len(types_of_specie).

                                                                          -abstract to(filename: str = '', fmt: Literal['cif', 'poscar', 'cssr', 'json', 'yaml', 'yml', 'xsf', 'mcsqs', 'res', 'pwmat', 'aims', ''] = '') → str | None[source]
                                                                          +abstract to(filename: str = '', fmt: Literal['cif', 'poscar', 'cssr', 'json', 'yaml', 'yml', 'xsf', 'mcsqs', 'res', 'pwmat', 'aims', ''] = '') → str | None[source]

                                                                          Generate string representations (cif, json, poscar, ….) of SiteCollections (e.g., molecules / structures). Should return str or None if written to a file.

                                                                          -to_ase_atoms(**kwargs) → Atoms[source]
                                                                          +to_ase_atoms(**kwargs) → Atoms[source]

                                                                          Convert the structure/molecule to an ase.Atoms object.

                                                                          Parameters:
                                                                          @@ -12164,19 +12252,19 @@

                                                                          Submodules
                                                                          -to_file(filename: str = '', fmt: Literal['cif', 'poscar', 'cssr', 'json', 'yaml', 'yml', 'xsf', 'mcsqs', 'res', 'pwmat', 'aims', ''] = '') → str | None[source]
                                                                          +to_file(filename: str = '', fmt: Literal['cif', 'poscar', 'cssr', 'json', 'yaml', 'yml', 'xsf', 'mcsqs', 'res', 'pwmat', 'aims', ''] = '') → str | None[source]

                                                                          A more intuitive alias for .to().

                                                                          -property types_of_specie: tuple[Element | Species | DummySpecies, ...][source]
                                                                          +property types_of_specie: tuple[Element | Species | DummySpecies, ...][source]

                                                                          Specie -> Species rename, to maintain backwards compatibility.

                                                                          -property types_of_species: tuple[Element | Species | DummySpecies, ...][source]
                                                                          +property types_of_species: tuple[Element | Species | DummySpecies, ...][source]

                                                                          Tuple of types of species.

                                                                          @@ -12184,7 +12272,7 @@

                                                                          Submodules
                                                                          -class Structure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike] | np.ndarray, charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]
                                                                          +class Structure(lattice: ArrayLike | Lattice, species: Sequence[CompositionLike], coords: Sequence[ArrayLike] | np.ndarray, charge: float | None = None, validate_proximity: bool = False, to_unit_cell: bool = False, coords_are_cartesian: bool = False, site_properties: dict | None = None, labels: Sequence[str | None] | None = None, properties: dict | None = None)[source]

                                                                          Bases: IStructure, MutableSequence

                                                                          Mutable version of structure.

                                                                          Create a periodic structure.

                                                                          @@ -12233,7 +12321,7 @@

                                                                          Submodules
                                                                          -append(species: CompositionLike, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, properties: dict | None = None) → Self[source]
                                                                          +append(species: CompositionLike, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, properties: dict | None = None) → Self[source]

                                                                          Append a site to the structure.

                                                                          Parameters:
                                                                          @@ -12255,7 +12343,7 @@

                                                                          Submodules
                                                                          -apply_operation(symm_op: SymmOp, fractional: bool = False) → Self[source]
                                                                          +apply_operation(symm_op: SymmOp, fractional: bool = False) → Self[source]

                                                                          Apply a symmetry operation to the structure in place and return the modified structure. The lattice is operated on by the rotation matrix only. Coords are operated in full and then transformed to the new lattice.

                                                                          @@ -12279,7 +12367,7 @@

                                                                          Submodules
                                                                          -apply_strain(strain: ArrayLike, inplace: bool = True) → Self[source]
                                                                          +apply_strain(strain: ArrayLike, inplace: bool = True) → Self[source]

                                                                          Apply a strain to the lattice.

                                                                          Parameters:
                                                                          @@ -12304,7 +12392,7 @@

                                                                          Submodules
                                                                          -calculate(calculator: str | Calculator = 'm3gnet', verbose: bool = False) → Calculator[source]
                                                                          +calculate(calculator: str | Calculator = 'm3gnet', verbose: bool = False) → Calculator[source]

                                                                          Perform an ASE calculation.

                                                                          Parameters:
                                                                          @@ -12325,7 +12413,7 @@

                                                                          Submodules
                                                                          -classmethod from_prototype(prototype: str, species: Sequence, **kwargs) → Self[source]
                                                                          +classmethod from_prototype(prototype: str, species: Sequence, **kwargs) → Self[source]

                                                                          Rapidly construct common prototype structures.

                                                                          Parameters:
                                                                          @@ -12347,7 +12435,7 @@

                                                                          Submodules
                                                                          -insert(idx: int, species: CompositionLike, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]
                                                                          +insert(idx: int, species: CompositionLike, coords: ArrayLike, coords_are_cartesian: bool = False, validate_proximity: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]

                                                                          Insert a site to the structure.

                                                                          Parameters:
                                                                          @@ -12371,13 +12459,13 @@

                                                                          Submodules
                                                                          -property lattice: Lattice[source]
                                                                          +property lattice: Lattice[source]

                                                                          Lattice associated with structure.

                                                                          -make_supercell(scaling_matrix: ArrayLike, to_unit_cell: bool = True, in_place: bool = True) → Self[source]
                                                                          +make_supercell(scaling_matrix: ArrayLike, to_unit_cell: bool = True, in_place: bool = True) → Self[source]

                                                                          Create a supercell.

                                                                          Parameters:
                                                                          @@ -12414,7 +12502,7 @@

                                                                          Submodules
                                                                          -merge_sites(tol: float = 0.01, mode: Literal['sum', 'delete', 'average'] = 'sum') → Self[source]
                                                                          +merge_sites(tol: float = 0.01, mode: Literal['sum', 'delete', 'average'] = 'sum') → Self[source]
                                                                          Merges sites (by adding occupancies) within tolerance and removes

                                                                          site properties in “sum/delete” modes.

                                                                          @@ -12440,7 +12528,7 @@

                                                                          Submodules
                                                                          -perturb(distance: float, min_distance: float | None = None) → Self[source]
                                                                          +perturb(distance: float, min_distance: float | None = None, seed: int = 0) → Self[source]

                                                                          Perform a random perturbation of the sites in a structure to break symmetries. Modifies the structure in place.

                                                                          @@ -12448,9 +12536,9 @@

                                                                          Submodules

                                                                          • distance (float) – Distance in angstroms by which to perturb each site.

                                                                          • min_distance (None, int, or float) – if None, all displacements will -be equal amplitude. If int or float, perturb each site a -distance drawn from the uniform distribution between -‘min_distance’ and ‘distance’.

                                                                            • +be equal amplitude. If int or float, perturb each site a distance drawn +from the uniform distribution between ‘min_distance’ and ‘distance’.

                                                                            +

                                                                          • seed (int) – Seed for the random number generator. Defaults to 0.

                                                                          Returns:
                                                                          @@ -12464,7 +12552,7 @@

                                                                          Submodules
                                                                          -relax(calculator: str | Calculator = 'm3gnet', relax_cell: bool = True, optimizer: str | Optimizer = 'FIRE', steps: int = 500, fmax: float = 0.1, stress_weight: float = 0.01, opt_kwargs: dict | None = None, return_trajectory: bool = False, verbose: bool = False) → Structure | tuple[Structure, TrajectoryObserver | Trajectory][source]
                                                                          +relax(calculator: str | Calculator = 'm3gnet', relax_cell: bool = True, optimizer: str | Optimizer = 'FIRE', steps: int = 500, fmax: float = 0.1, stress_weight: float = 0.01, opt_kwargs: dict | None = None, return_trajectory: bool = False, verbose: bool = False) → Structure | tuple[Structure, TrajectoryObserver | Trajectory][source]

                                                                          Perform a crystal structure relaxation using an ASE calculator.

                                                                          Parameters:
                                                                          @@ -12499,7 +12587,7 @@

                                                                          Submodules
                                                                          -remove_sites(indices: Sequence[int | None]) → Self[source]
                                                                          +remove_sites(indices: Sequence[int | None]) → Self[source]

                                                                          Delete sites with at indices.

                                                                          Parameters:
                                                                          @@ -12516,7 +12604,7 @@

                                                                          Submodules
                                                                          -remove_species(species: Sequence[SpeciesLike]) → Self[source]
                                                                          +remove_species(species: Sequence[SpeciesLike]) → Self[source]

                                                                          Remove all occurrences of several species from a structure.

                                                                          Parameters:
                                                                          @@ -12533,7 +12621,7 @@

                                                                          Submodules
                                                                          -replace(idx: int, species: CompositionLike, coords: ArrayLike | None = None, coords_are_cartesian: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]
                                                                          +replace(idx: int, species: CompositionLike, coords: ArrayLike | None = None, coords_are_cartesian: bool = False, properties: dict | None = None, label: str | None = None) → Self[source]

                                                                          Replace a single site. Takes either a species or a dict of species and occupations.

                                                                          @@ -12560,15 +12648,14 @@

                                                                          Submodules
                                                                          -rotate_sites(indices: list[int] | None = None, theta: float = 0.0, axis: ArrayLike | None = None, anchor: ArrayLike | None = None, to_unit_cell: bool = True) → Self[source]
                                                                          +rotate_sites(indices: list[int] | None = None, theta: float = 0.0, axis: ArrayLike | None = None, anchor: ArrayLike | None = None, to_unit_cell: bool = True) → Self[source]

                                                                          Rotate specific sites by some angle around vector at anchor. Modifies the structure in place.

                                                                          Parameters:
                                                                            -

                                                                          • indices (list) – List of site indices on which to perform the -translation.

                                                                            • -

                                                                          • theta (float) – Angle in radians

                                                                            • +

                                                                          • indices (list) – Site indices on which to perform the rotation.

                                                                            • +

                                                                          • theta (float) – Angle in radians.

                                                                          • axis (3x1 array) – Rotation axis vector.

                                                                          • anchor (3x1 array) – Point of rotation.

                                                                          • to_unit_cell (bool) – Whether new sites are transformed to unit cell

                                                                            • @@ -12585,7 +12672,7 @@

                                                                            Submodules
                                                                            -scale_lattice(volume: float) → Self[source]
                                                                            +scale_lattice(volume: float) → Self[source]

                                                                            Perform scaling of the lattice vectors so that length proportions and angles are preserved.

                                                                            @@ -12603,7 +12690,7 @@

                                                                            Submodules
                                                                            -set_charge(new_charge: float = 0.0) → Self[source]
                                                                            +set_charge(new_charge: float = 0.0) → Self[source]

                                                                            Set the overall structure charge.

                                                                            Parameters:
                                                                            @@ -12620,7 +12707,7 @@

                                                                            Submodules
                                                                            -sort(key: Callable | None = None, reverse: bool = False) → Self[source]
                                                                            +sort(key: Callable | None = None, reverse: bool = False) → Self[source]

                                                                            Sort a structure in place. The parameters have the same meaning as in list.sort(). By default, sites are sorted by the electronegativity of the species. The difference between this method and @@ -12647,7 +12734,7 @@

                                                                            Submodules
                                                                            -substitute(index: int, func_group: IMolecule | Molecule | str, bond_order: int = 1) → Self[source]
                                                                            +substitute(index: int, func_group: IMolecule | Molecule | str, bond_order: int = 1) → Self[source]

                                                                            Substitute atom at index with a functional group.

                                                                            Parameters:
                                                                            @@ -12684,7 +12771,7 @@

                                                                            Submodules
                                                                            -translate_sites(indices: int | Sequence[int], vector: ArrayLike, frac_coords: bool = True, to_unit_cell: bool = True) → Self[source]
                                                                            +translate_sites(indices: int | Sequence[int], vector: ArrayLike, frac_coords: bool = True, to_unit_cell: bool = True) → Self[source]

                                                                            Translate specific sites by some vector, keeping the sites within the unit cell. Modifies the structure in place.

                                                                            @@ -12712,7 +12799,7 @@

                                                                            Submodules
                                                                            -exception StructureError[source]
                                                                            +exception StructureError[source]

                                                                            Bases: Exception

                                                                            Exception class for Structure. Raised when the structure has problems, e.g. atoms that are too close.

                                                                            @@ -12736,7 +12823,7 @@

                                                                            Submodules
                                                                            -class ReconstructionGenerator(initial_structure: Structure, min_slab_size: float, min_vacuum_size: float, reconstruction_name: str)[source]
                                                                            +class ReconstructionGenerator(initial_structure: Structure, min_slab_size: float, min_vacuum_size: float, reconstruction_name: str)[source]

                                                                            Bases: object

                                                                            Build a reconstructed Slab from a given initial Structure.

                                                                            This class needs a pre-defined dictionary specifying the parameters @@ -12744,7 +12831,7 @@

                                                                            Submodules
                                                                            -slabgen_params[source]
                                                                            +slabgen_params[source]

                                                                            Parameters for the SlabGenerator.

                                                                            Type:
                                                                            @@ -12755,7 +12842,7 @@

                                                                            Submodules
                                                                            -trans_matrix[source]
                                                                            +trans_matrix[source]

                                                                            A 3x3 transformation matrix to generate the reconstructed slab. Only the a and b lattice vectors are actually changed while the c vector remains the same. @@ -12769,7 +12856,7 @@

                                                                            Submodules
                                                                            -reconstruction_json[source]
                                                                            +reconstruction_json[source]

                                                                            The full JSON or dictionary containing the instructions for building the slab.

                                                                            @@ -12882,7 +12969,7 @@

                                                                            Submodules
                                                                            -build_slabs() → list[Slab][source]
                                                                            +build_slabs() → list[Slab][source]
                                                                            Build reconstructed Slabs by:

                                                                            1. Obtaining the unreconstructed Slab using the specified @@ -12905,7 +12992,7 @@

                                                                              Submodules
                                                                              -get_unreconstructed_slabs() → list[Slab][source]
                                                                              +get_unreconstructed_slabs() → list[Slab][source]

                                                                              Generate the unreconstructed (super) Slabs.

                                                                              TODO (@DanielYang59): this should be a private method.

                                                                            @@ -12914,7 +13001,7 @@

                                                                            Submodules
                                                                            -class Slab(lattice: Lattice | np.ndarray, species: Sequence[Any], coords: np.ndarray, miller_index: MillerIndex, oriented_unit_cell: Structure, shift: float, scale_factor: np.ndarray, reorient_lattice: bool = True, validate_proximity: bool = False, to_unit_cell: bool = False, reconstruction: str | None = None, coords_are_cartesian: bool = False, site_properties: dict | None = None, energy: float | None = None)[source]
                                                                            +class Slab(lattice: Lattice | np.ndarray, species: Sequence[Any], coords: np.ndarray, miller_index: MillerIndex, oriented_unit_cell: Structure, shift: float, scale_factor: np.ndarray, reorient_lattice: bool = True, validate_proximity: bool = False, to_unit_cell: bool = False, reconstruction: str | None = None, coords_are_cartesian: bool = False, site_properties: dict | None = None, energy: float | None = None)[source]

                                                                            Bases: Structure

                                                                            Hold information for a Slab, with additional attributes pertaining to slabs, but the init method does not @@ -12975,7 +13062,7 @@

                                                                            Submodules
                                                                            -add_adsorbate_atom(indices: list[int], species: str | Element | Species, distance: float, specie: Species | Element | str | None = None) → Self[source]
                                                                            +add_adsorbate_atom(indices: list[int], species: str | Element | Species, distance: float, specie: Species | Element | str | None = None) → Self[source]

                                                                            Add adsorbate onto the Slab, along the c lattice vector.

                                                                            Parameters:
                                                                            @@ -12999,19 +13086,19 @@

                                                                            Submodules
                                                                            -as_dict(**kwargs) → dict[source]
                                                                            +as_dict(**kwargs) → dict[source]

                                                                            MSONable dict.

                                                                            -property center_of_mass: ndarray[source]
                                                                            +property center_of_mass: ndarray[source]

                                                                            The center of mass of the Slab in fractional coordinates.

                                                                            -copy(site_properties: dict[str, Any] | None = None) → Self[source]
                                                                            +copy(site_properties: dict[str, Any] | None = None) → Self[source]

                                                                            Get a copy of the Slab, with options to update site properties.

                                                                            Parameters:
                                                                            @@ -13027,7 +13114,7 @@

                                                                            Submodules
                                                                            -property dipole: ndarray[source]
                                                                            +property dipole: ndarray[source]

                                                                            The dipole moment of the Slab in the direction of the surface normal.

                                                                            Note that the Slab must be oxidation state decorated for this to work properly. Otherwise, the Slab will always have a dipole moment of 0.

                                                                            @@ -13035,7 +13122,7 @@

                                                                            Submodules
                                                                            -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                            +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                            Parameters:

                                                                            dct – dict.

                                                                            @@ -13051,7 +13138,7 @@

                                                                            Submodules
                                                                            -get_orthogonal_c_slab() → Self[source]
                                                                            +get_orthogonal_c_slab() → Self[source]

                                                                            Generate a Slab where the normal (c lattice vector) is forced to be orthogonal to the surface a and b lattice vectors.

                                                                            Note that this breaks inherent symmetries in the slab.

                                                                            @@ -13063,7 +13150,7 @@

                                                                            Submodules
                                                                            -get_sorted_structure(key=None, reverse: bool = False) → Self[source]
                                                                            +get_sorted_structure(key=None, reverse: bool = False) → Self[source]

                                                                            Get a sorted copy of the structure. The parameters have the same meaning as in list.sort. By default, sites are sorted by the electronegativity of the species. Note that Slab has to override this @@ -13083,7 +13170,7 @@

                                                                            Submodules
                                                                            -get_surface_sites(tag: bool = False) → dict[str, list][source]
                                                                            +get_surface_sites(tag: bool = False) → dict[str, list][source]

                                                                            Get the surface sites and their indices in a dictionary. Useful for analysis involving broken bonds and for finding adsorption sites.

                                                                            The oriented unit cell of the slab will determine the @@ -13109,7 +13196,7 @@

                                                                            Submodules
                                                                            -get_symmetric_site(point: ArrayLike, cartesian: bool = False) → ArrayLike[source]
                                                                            +get_symmetric_site(point: ArrayLike, cartesian: bool = False) → ArrayLike[source]

                                                                            Use symmetry operations to find an equivalent site on the other side of the slab. Works mainly for slabs with Laue symmetry.

                                                                            This is useful for retaining the non-polar and @@ -13137,7 +13224,7 @@

                                                                            Submodules
                                                                            -get_tasker2_slabs(tol: float = 0.01, same_species_only: bool = True) → list[Self][source]
                                                                            +get_tasker2_slabs(tol: float = 0.01, same_species_only: bool = True) → list[Self][source]

                                                                            Get a list of slabs that have been Tasker 2 corrected.

                                                                            Parameters:
                                                                            @@ -13160,7 +13247,7 @@

                                                                            Submodules
                                                                            -is_polar(tol_dipole_per_unit_area: float = 0.001) → bool[source]
                                                                            +is_polar(tol_dipole_per_unit_area: float = 0.001) → bool[source]

                                                                            Check if the Slab is polar by computing the normalized dipole per unit area. Normalized dipole per unit area is used as it is more reliable than using the absolute value, which varies with surface area.

                                                                            @@ -13176,7 +13263,7 @@

                                                                            Submodules
                                                                            -is_symmetric(symprec: float = 0.1) → bool[source]
                                                                            +is_symmetric(symprec: float = 0.1) → bool[source]
                                                                            Check if Slab is symmetric, i.e., contains inversion, mirror on (hkl) plane,

                                                                            or screw axis (rotation and translation) about [hkl].

                                                                            @@ -13196,19 +13283,19 @@

                                                                            Submodules
                                                                            -property normal: ndarray[source]
                                                                            +property normal: ndarray[source]

                                                                            The surface normal vector of the Slab, normalized to unit length.

                                                                            -property surface_area: float[source]
                                                                            +property surface_area: float[source]

                                                                            The surface area of the Slab.

                                                                            -symmetrically_add_atom(species: str | Element | Species, point: ArrayLike, specie: str | Element | Species | None = None, coords_are_cartesian: bool = False) → None[source]
                                                                            +symmetrically_add_atom(species: str | Element | Species, point: ArrayLike, specie: str | Element | Species | None = None, coords_are_cartesian: bool = False) → None[source]

                                                                            Add a species at a selected site in a Slab. Will also add an equivalent site on the other side to maintain symmetry.

                                                                            @@ -13225,7 +13312,7 @@

                                                                            Submodules
                                                                            -symmetrically_remove_atoms(indices: list[int]) → None[source]
                                                                            +symmetrically_remove_atoms(indices: list[int]) → None[source]

                                                                            Remove sites from a list of indices. Will also remove the equivalent site on the other side of the slab to maintain symmetry.

                                                                            @@ -13242,7 +13329,7 @@

                                                                            Submodules
                                                                            -class SlabGenerator(initial_structure: Structure, miller_index: MillerIndex, min_slab_size: float, min_vacuum_size: float, lll_reduce: bool = False, center_slab: bool = False, in_unit_planes: bool = False, primitive: bool = True, max_normal_search: int | None = None, reorient_lattice: bool = True)[source]
                                                                            +class SlabGenerator(initial_structure: Structure, miller_index: MillerIndex, min_slab_size: float, min_vacuum_size: float, lll_reduce: bool = False, center_slab: bool = False, in_unit_planes: bool = False, primitive: bool = True, max_normal_search: int | None = None, reorient_lattice: bool = True)[source]

                                                                            Bases: object

                                                                            Generate different slabs using shift values determined by where a unique termination can be found, along with other criteria such as where a @@ -13250,7 +13337,7 @@

                                                                            Submodules
                                                                            -oriented_unit_cell[source]
                                                                            +oriented_unit_cell[source]

                                                                            An oriented unit cell of the parent structure.

                                                                            Type:
                                                                            @@ -13261,7 +13348,7 @@

                                                                            Submodules
                                                                            -parent[source]
                                                                            +parent[source]

                                                                            Parent structure from which Slab was derived.

                                                                            Type:
                                                                            @@ -13272,7 +13359,7 @@

                                                                            Submodules
                                                                            -lll_reduce[source]
                                                                            +lll_reduce[source]

                                                                            Whether the slabs will be orthogonalized.

                                                                            Type:
                                                                            @@ -13283,7 +13370,7 @@

                                                                            Submodules
                                                                            -center_slab[source]
                                                                            +center_slab[source]

                                                                            Whether the slabs will be centered in the slab-vacuum system.

                                                                            Type:
                                                                            @@ -13294,7 +13381,7 @@

                                                                            Submodules
                                                                            -slab_scale_factor[source]
                                                                            +slab_scale_factor[source]

                                                                            Scale factor that brings the parent cell to the surface cell.

                                                                            @@ -13306,7 +13393,7 @@

                                                                            Submodules
                                                                            -miller_index[source]
                                                                            +miller_index[source]

                                                                            Miller index of plane parallel to surface.

                                                                            Type:
                                                                            @@ -13317,7 +13404,7 @@

                                                                            Submodules
                                                                            -min_slab_size[source]
                                                                            +min_slab_size[source]

                                                                            Minimum size of layers containing atoms, in angstroms.

                                                                            Type:
                                                                            @@ -13328,7 +13415,7 @@

                                                                            Submodules
                                                                            -min_vac_size[source]
                                                                            +min_vac_size[source]

                                                                            Minimum vacuum layer size, in angstroms.

                                                                            Type:
                                                                            @@ -13387,7 +13474,7 @@

                                                                            Submodules
                                                                            -get_slab(shift: float = 0, tol: float = 0.1, energy: float | None = None) → Slab[source]
                                                                            +get_slab(shift: float = 0, tol: float = 0.1, energy: float | None = None) → Slab[source]
                                                                            [Private method] Generate a slab based on a given termination

                                                                            coordinate along the lattice c direction.

                                                                            @@ -13413,7 +13500,7 @@

                                                                            Submodules
                                                                            -get_slabs(bonds: dict[tuple[Species | Element, Species | Element], float] | None = None, ftol: float = 0.1, tol: float = 0.1, max_broken_bonds: int = 0, symmetrize: bool = False, repair: bool = False, ztol: float = 0, filter_out_sym_slabs: bool = True) → list[Slab][source]
                                                                            +get_slabs(bonds: dict[tuple[Species | Element, Species | Element], float] | None = None, ftol: float = 0.1, tol: float = 0.1, max_broken_bonds: int = 0, symmetrize: bool = False, repair: bool = False, ztol: float = 0, filter_out_sym_slabs: bool = True) → list[Slab][source]

                                                                            Generate slabs with shift values calculated from the internal gen_possible_terminations func. If the user decide to avoid breaking any polyhedral bond (by setting bonds), any shift value that do so @@ -13455,7 +13542,7 @@

                                                                            Submodules
                                                                            -move_to_other_side(init_slab: Slab, index_of_sites: list[int]) → Slab[source]
                                                                            +move_to_other_side(init_slab: Slab, index_of_sites: list[int]) → Slab[source]

                                                                            Move surface sites to the opposite surface of the Slab.

                                                                            If a selected site resides on the top half of the Slab, it would be moved to the bottom side, and vice versa. @@ -13485,7 +13572,7 @@

                                                                            Submodules
                                                                            -nonstoichiometric_symmetrized_slab(init_slab: Slab) → list[Slab][source]
                                                                            +nonstoichiometric_symmetrized_slab(init_slab: Slab) → list[Slab][source]

                                                                            Symmetrize the two surfaces of a Slab, but may break the stoichiometry.

                                                                            How it works:

                                                                            1. Check whether two surfaces of the slab are equivalent. @@ -13511,7 +13598,7 @@

                                                                            Submodules
                                                                            -repair_broken_bonds(slab: Slab, bonds: dict[tuple[Species | Element, Species | Element], float]) → Slab[source]
                                                                            +repair_broken_bonds(slab: Slab, bonds: dict[tuple[Species | Element, Species | Element], float]) → Slab[source]

                                                                            Repair broken bonds (specified by the bonds parameter) due to slab cleaving, and repair them by moving undercoordinated atoms to the other surface.

                                                                            @@ -13544,7 +13631,7 @@

                                                                            Submodules
                                                                            -center_slab(slab: Structure) → Structure[source]
                                                                            +center_slab(slab: Structure) → Structure[source]

                                                                            Relocate the slab to the center such that its center (the slab region) is close to z=0.5.

                                                                            This makes it easier to find surface sites and apply @@ -13575,7 +13662,7 @@

                                                                            Submodules
                                                                            -generate_all_slabs(structure: Structure, max_index: int, min_slab_size: float, min_vacuum_size: float, bonds: dict | None = None, tol: float = 0.1, ftol: float = 0.1, max_broken_bonds: int = 0, lll_reduce: bool = False, center_slab: bool = False, primitive: bool = True, max_normal_search: int | None = None, symmetrize: bool = False, repair: bool = False, include_reconstructions: bool = False, in_unit_planes: bool = False) → list[Slab][source]
                                                                            +generate_all_slabs(structure: Structure, max_index: int, min_slab_size: float, min_vacuum_size: float, bonds: dict | None = None, tol: float = 0.1, ftol: float = 0.1, max_broken_bonds: int = 0, lll_reduce: bool = False, center_slab: bool = False, primitive: bool = True, max_normal_search: int | None = None, symmetrize: bool = False, repair: bool = False, include_reconstructions: bool = False, in_unit_planes: bool = False) → list[Slab][source]

                                                                            Find all unique Slabs up to a given Miller index.

                                                                            Slabs oriented along certain Miller indices may be equivalent to other Miller indices under symmetry operations. To avoid @@ -13642,13 +13729,13 @@

                                                                            Submodules
                                                                            -get_d(slab: Slab) → float[source]
                                                                            +get_d(slab: Slab) → float[source]

                                                                            Determine the z-spacing between the bottom two layers for a Slab.

                                                                            -get_slab_regions(slab: Slab, blength: float = 3.5) → list[tuple[float, float]][source]
                                                                            +get_slab_regions(slab: Slab, blength: float = 3.5) → list[tuple[float, float]][source]

                                                                            Find the z-ranges for the slab region.

                                                                            Useful for discerning where the slab ends and vacuum begins if the slab is not fully within the cell.

                                                                            @@ -13668,7 +13755,7 @@

                                                                            Submodules
                                                                            -get_symmetrically_distinct_miller_indices(structure: Structure, max_index: int, return_hkil: bool = False) → list[source]
                                                                            +get_symmetrically_distinct_miller_indices(structure: Structure, max_index: int, return_hkil: bool = False) → list[source]

                                                                            Find all symmetrically distinct indices below a certain max-index for a given structure. Analysis is based on the symmetry of the reciprocal lattice of the structure.

                                                                            @@ -13688,7 +13775,7 @@

                                                                            Submodules
                                                                            -get_symmetrically_equivalent_miller_indices(structure: Structure, miller_index: tuple[int, ...], return_hkil: bool = True, system: CrystalSystem | None = None) → list[source]
                                                                            +get_symmetrically_equivalent_miller_indices(structure: Structure, miller_index: tuple[int, ...], return_hkil: bool = True, system: CrystalSystem | None = None) → list[source]

                                                                            Get indices for all equivalent sites within a given structure. Analysis is based on the symmetry of its reciprocal lattice.

                                                                            @@ -13707,7 +13794,7 @@

                                                                            Submodules
                                                                            -hkl_transformation(transf: np.ndarray, miller_index: MillerIndex) → Tuple3Ints[source]
                                                                            +hkl_transformation(transf: np.ndarray, miller_index: MillerIndex) → Tuple3Ints[source]

                                                                            Transform the Miller index from setting A to B with a transformation matrix.

                                                                            Parameters:
                                                                            @@ -13721,7 +13808,7 @@

                                                                            Submodules
                                                                            -miller_index_from_sites(lattice: Lattice | ArrayLike, coords: ArrayLike, coords_are_cartesian: bool = True, round_dp: int = 4, verbose: bool = True) → Tuple3Ints[source]
                                                                            +miller_index_from_sites(lattice: Lattice | ArrayLike, coords: ArrayLike, coords_are_cartesian: bool = True, round_dp: int = 4, verbose: bool = True) → Tuple3Ints[source]

                                                                            Get the Miller index of a plane, determined by a given set of coordinates.

                                                                            A minimum of 3 sets of coordinates are required. If more than 3 coordinates are given, the plane that minimises the distance to all @@ -13756,7 +13843,7 @@

                                                                            Submodules
                                                                            -class SquareTensor(input_array: NDArray, vscale: NDArray | None = None)[source]
                                                                            +class SquareTensor(input_array: NDArray, vscale: NDArray | None = None)[source]

                                                                            Bases: Tensor

                                                                            Base class for doing useful general operations on second rank tensors (stress, strain etc.).

                                                                            @@ -13775,13 +13862,13 @@

                                                                            Submodules
                                                                            -property det: Self[source]
                                                                            +property det: Self[source]

                                                                            Shorthand for the determinant of the SquareTensor.

                                                                            -get_scaled(scale_factor: float) → Self[source]
                                                                            +get_scaled(scale_factor: float) → Self[source]

                                                                            Scales the tensor by a certain multiplicative scale factor.

                                                                            Parameters:
                                                                            @@ -13793,13 +13880,13 @@

                                                                            Submodules
                                                                            -property inv: Self[source]
                                                                            +property inv: Self[source]

                                                                            Shorthand for matrix inverse on SquareTensor.

                                                                            -is_rotation(tol: float = 0.001, include_improper: bool = True) → bool[source]
                                                                            +is_rotation(tol: float = 0.001, include_improper: bool = True) → bool[source]

                                                                            Test to see if tensor is a valid rotation matrix, performs a test to check whether the inverse is equal to the transpose and if the determinant is equal to one within the specified @@ -13819,13 +13906,13 @@

                                                                            Submodules
                                                                            -polar_decomposition(side: str = 'right') → tuple[source]
                                                                            +polar_decomposition(side: str = 'right') → tuple[source]

                                                                            Calculate matrices for polar decomposition.

                                                                            -property principal_invariants: NDArray[source]
                                                                            +property principal_invariants: NDArray[source]

                                                                            A list of principal invariants for the tensor, which are the values of the coefficients of the characteristic polynomial for the matrix.

                                                                            @@ -13833,7 +13920,7 @@

                                                                            Submodules
                                                                            -refine_rotation() → Self[source]
                                                                            +refine_rotation() → Self[source]

                                                                            Helper method for refining rotation matrix by ensuring that second and third rows are perpendicular to the first. Gets new y vector from an orthogonal projection of x onto y @@ -13850,7 +13937,7 @@

                                                                            Submodules
                                                                            -property trans: Self[source]
                                                                            +property trans: Self[source]

                                                                            Shorthand for transpose on SquareTensor.

                                                                            @@ -13858,7 +13945,7 @@

                                                                            Submodules
                                                                            -class Tensor(input_array: NDArray, vscale: NDArray | None = None, check_rank: int | None = None)[source]
                                                                            +class Tensor(input_array: NDArray, vscale: NDArray | None = None, check_rank: int | None = None)[source]

                                                                            Bases: ndarray, MSONable

                                                                            Base class for doing useful general operations on Nth order tensors, without restrictions on the type (stress, elastic, strain, piezo, etc.).

                                                                            @@ -13879,7 +13966,7 @@

                                                                            Submodules
                                                                            -as_dict(voigt: bool = False) → dict[source]
                                                                            +as_dict(voigt: bool = False) → dict[source]

                                                                            Serializes the tensor object.

                                                                            Parameters:
                                                                            @@ -13897,7 +13984,7 @@

                                                                            Submodules
                                                                            -average_over_unit_sphere(quad: dict | None = None) → Self[source]
                                                                            +average_over_unit_sphere(quad: dict | None = None) → Self[source]

                                                                            Average the tensor projection over the unit with option for custom quadrature.

                                                                            Parameters:
                                                                            @@ -13913,7 +14000,7 @@

                                                                            Submodules
                                                                            -convert_to_ieee(structure: Structure, initial_fit: bool = True, refine_rotation: bool = True) → Self[source]
                                                                            +convert_to_ieee(structure: Structure, initial_fit: bool = True, refine_rotation: bool = True) → Self[source]

                                                                            Given a structure associated with a tensor, attempts a calculation of the tensor in IEEE format according to the 1987 IEEE standards.

                                                                            @@ -13937,13 +14024,13 @@

                                                                            Submodules
                                                                            -einsum_sequence(other_arrays: NDArray, einsum_string: str | None = None) → NDArray[source]
                                                                            +einsum_sequence(other_arrays: NDArray, einsum_string: str | None = None) → NDArray[source]

                                                                            Calculate the result of an einstein summation expression.

                                                                            -fit_to_structure(structure: Structure, symprec: float = 0.1)[source]
                                                                            +fit_to_structure(structure: Structure, symprec: float = 0.1)[source]

                                                                            Get a tensor that is invariant with respect to symmetry operations corresponding to a structure.

                                                                            @@ -13960,7 +14047,7 @@

                                                                            Submodules
                                                                            -classmethod from_dict(dct: dict) → Self[source]
                                                                            +classmethod from_dict(dct: dict) → Self[source]

                                                                            Instantiate Tensors from dicts (using MSONable API).

                                                                            Returns:
                                                                            @@ -13974,7 +14061,7 @@

                                                                            Submodules
                                                                            -classmethod from_values_indices(values: list[float], indices: NDArray, populate: bool = False, structure: Structure | None = None, voigt_rank: int | None = None, vsym: bool = True, verbose: bool = False) → Self[source]
                                                                            +classmethod from_values_indices(values: list[float], indices: NDArray, populate: bool = False, structure: Structure | None = None, voigt_rank: int | None = None, vsym: bool = True, verbose: bool = False) → Self[source]

                                                                            Create a tensor from values and indices, with options for populating the remainder of the tensor.

                                                                            @@ -14000,7 +14087,7 @@

                                                                            Submodules
                                                                            -classmethod from_voigt(voigt_input: NDArray) → Self[source]
                                                                            +classmethod from_voigt(voigt_input: NDArray) → Self[source]

                                                                            Constructor based on the voigt notation vector or matrix.

                                                                            Parameters:
                                                                            @@ -14011,7 +14098,7 @@

                                                                            Submodules
                                                                            -get_grouped_indices(voigt: bool = False, **kwargs) → list[list][source]
                                                                            +get_grouped_indices(voigt: bool = False, **kwargs) → list[list][source]

                                                                            Get index sets for equivalent tensor values.

                                                                            Parameters:
                                                                            @@ -14040,7 +14127,7 @@

                                                                            Submodules
                                                                            -static get_ieee_rotation(structure: Structure, refine_rotation: bool = True) → SquareTensor[source]
                                                                            +static get_ieee_rotation(structure: Structure, refine_rotation: bool = True) → SquareTensor[source]

                                                                            Given a structure associated with a tensor, determines the rotation matrix for IEEE conversion according to the 1987 IEEE standards.

                                                                            @@ -14058,7 +14145,7 @@

                                                                            Submodules
                                                                            -get_symbol_dict(voigt: bool = True, zero_index: bool = False, **kwargs) → dict[str, NDArray][source]
                                                                            +get_symbol_dict(voigt: bool = True, zero_index: bool = False, **kwargs) → dict[str, NDArray][source]

                                                                            Create a summary dict for tensor with associated symbol.

                                                                            Parameters:
                                                                            @@ -14090,7 +14177,7 @@

                                                                            Submodules
                                                                            -static get_voigt_dict(rank: int) → dict[tuple[int, ...], tuple[int, ...]][source]
                                                                            +static get_voigt_dict(rank: int) → dict[tuple[int, ...], tuple[int, ...]][source]

                                                                            Get a dictionary that maps indices in the tensor to those in a voigt representation based on input rank.

                                                                            @@ -14102,7 +14189,7 @@

                                                                            Submodules
                                                                            -is_fit_to_structure(structure: Structure, tol: float = 0.01) → bool[source]
                                                                            +is_fit_to_structure(structure: Structure, tol: float = 0.01) → bool[source]

                                                                            Test whether a tensor is invariant with respect to the symmetry operations of a particular structure by testing whether the residual of the symmetric portion is below a @@ -14119,7 +14206,7 @@

                                                                            Submodules
                                                                            -is_symmetric(tol: float = 1e-05) → bool[source]
                                                                            +is_symmetric(tol: float = 1e-05) → bool[source]

                                                                            Test whether a tensor is symmetric or not based on the residual with its symmetric part, from self.symmetrized.

                                                                            @@ -14131,7 +14218,7 @@

                                                                            Submodules
                                                                            -is_voigt_symmetric(tol: float = 1e-06) → bool[source]
                                                                            +is_voigt_symmetric(tol: float = 1e-06) → bool[source]

                                                                            Test symmetry of tensor to that necessary for voigt-conversion by grouping indices into pairs and constructing a sequence of possible permutations to be used in a tensor transpose.

                                                                            @@ -14139,7 +14226,7 @@

                                                                            Submodules
                                                                            -populate(structure: Structure, prec: float = 1e-05, maxiter: int = 200, verbose: bool = False, precond: bool = True, vsym: bool = True) → Self[source]
                                                                            +populate(structure: Structure, prec: float = 1e-05, maxiter: int = 200, verbose: bool = False, precond: bool = True, vsym: bool = True) → Self[source]

                                                                            Takes a partially populated tensor, and populates the non-zero entries according to the following procedure, iterated until the desired convergence (specified via prec) is achieved.

                                                                            @@ -14173,7 +14260,7 @@

                                                                            Submodules
                                                                            -project(n: NDArray) → Self[source]
                                                                            +project(n: NDArray) → Self[source]

                                                                            Project a tensor into a vector. Returns the tensor dotted into a unit vector along the input n.

                                                                            @@ -14195,7 +14282,7 @@

                                                                            Submodules
                                                                            -rotate(matrix: NDArray, tol: float = 0.001) → Self[source]
                                                                            +rotate(matrix: NDArray, tol: float = 0.001) → Self[source]

                                                                            Apply a rotation directly, and tests input matrix to ensure a valid rotation.

                                                                            @@ -14210,7 +14297,7 @@

                                                                            Submodules
                                                                            -round(decimals: int = 0) → Self[source]
                                                                            +round(decimals: int = 0) → Self[source]

                                                                            Wrapper around numpy.round to ensure object of same type is returned.

                                                                            @@ -14230,7 +14317,7 @@

                                                                            Submodules
                                                                            -structure_transform(original_structure: Structure, new_structure: Structure, refine_rotation: bool = True) → Self[source]
                                                                            +structure_transform(original_structure: Structure, new_structure: Structure, refine_rotation: bool = True) → Self[source]

                                                                            Transforms a tensor from one basis for an original structure into a new basis defined by a new structure.

                                                                            @@ -14253,12 +14340,12 @@

                                                                            Submodules
                                                                            -symbol = 'T'[source]
                                                                            +symbol = 'T'[source]

                                                                            -property symmetrized: Self[source]
                                                                            +property symmetrized: Self[source]

                                                                            A generally symmetrized tensor, calculated by taking the sum of the tensor and its transpose with respect to all possible permutations of indices.

                                                                            @@ -14266,7 +14353,7 @@

                                                                            Submodules
                                                                            -transform(symm_op: SymmOp) → Self[source]
                                                                            +transform(symm_op: SymmOp) → Self[source]

                                                                            Apply a transformation (via a symmetry operation) to a tensor.

                                                                            Parameters:
                                                                            @@ -14277,20 +14364,20 @@

                                                                            Submodules
                                                                            -property voigt: NDArray[source]
                                                                            +property voigt: NDArray[source]

                                                                            The tensor in Voigt notation.

                                                                            -property voigt_symmetrized: Self[source]
                                                                            +property voigt_symmetrized: Self[source]

                                                                            A “voigt”-symmetrized tensor, i.e. a Voigt-notation tensor such that it is invariant w.r.t. permutation of indices.

                                                                            -zeroed(tol: float = 0.001) → Self[source]
                                                                            +zeroed(tol: float = 0.001) → Self[source]

                                                                            Get the matrix with all entries below a certain threshold (i.e. tol) set to zero.

                                                                            @@ -14298,7 +14385,7 @@

                                                                            Submodules
                                                                            -class TensorCollection(tensor_list: Sequence, base_class=<class 'pymatgen.core.tensors.Tensor'>)[source]
                                                                            +class TensorCollection(tensor_list: Sequence, base_class=<class 'pymatgen.core.tensors.Tensor'>)[source]

                                                                            Bases: Sequence, MSONable

                                                                            A sequence of tensors that can be used for fitting data or for having a tensor expansion.

                                                                            @@ -14312,7 +14399,7 @@

                                                                            Submodules
                                                                            -as_dict(voigt: bool = False) → dict[source]
                                                                            +as_dict(voigt: bool = False) → dict[source]
                                                                            Parameters:

                                                                            voigt – Whether to use Voigt form.

                                                                            @@ -14325,7 +14412,7 @@

                                                                            Submodules
                                                                            -convert_to_ieee(structure: Structure, initial_fit: bool = True, refine_rotation: bool = True) → Self[source]
                                                                            +convert_to_ieee(structure: Structure, initial_fit: bool = True, refine_rotation: bool = True) → Self[source]

                                                                            Convert all tensors to IEEE.

                                                                            Parameters:
                                                                            @@ -14343,7 +14430,7 @@

                                                                            Submodules
                                                                            -fit_to_structure(structure: Structure, symprec: float = 0.1) → Self[source]
                                                                            +fit_to_structure(structure: Structure, symprec: float = 0.1) → Self[source]

                                                                            Fit all tensors to a Structure.

                                                                            Parameters:
                                                                            @@ -14360,7 +14447,7 @@

                                                                            Submodules
                                                                            -classmethod from_dict(dct: dict) → Self[source]
                                                                            +classmethod from_dict(dct: dict) → Self[source]

                                                                            Create TensorCollection from dict.

                                                                            Parameters:
                                                                            @@ -14374,7 +14461,7 @@

                                                                            Submodules
                                                                            -classmethod from_voigt(voigt_input_list: list[Tensor], base_class=<class 'pymatgen.core.tensors.Tensor'>) → Self[source]
                                                                            +classmethod from_voigt(voigt_input_list: list[Tensor], base_class=<class 'pymatgen.core.tensors.Tensor'>) → Self[source]

                                                                            Create TensorCollection from voigt form.

                                                                            Parameters:
                                                                            @@ -14391,7 +14478,7 @@

                                                                            Submodules
                                                                            -is_fit_to_structure(structure: Structure, tol: float = 0.01) → bool[source]
                                                                            +is_fit_to_structure(structure: Structure, tol: float = 0.01) → bool[source]
                                                                            Parameters:
                                                                              @@ -14407,7 +14494,7 @@

                                                                              Submodules
                                                                              -is_symmetric(tol: float = 1e-05) → bool[source]
                                                                              +is_symmetric(tol: float = 1e-05) → bool[source]
                                                                              Parameters:

                                                                              tol – tolerance.

                                                                              @@ -14420,7 +14507,7 @@

                                                                              Submodules
                                                                              -is_voigt_symmetric(tol: float = 1e-06) → bool[source]
                                                                              +is_voigt_symmetric(tol: float = 1e-06) → bool[source]
                                                                              Parameters:

                                                                              tol – tolerance.

                                                                              @@ -14433,13 +14520,13 @@

                                                                              Submodules
                                                                              -property ranks: list[source]
                                                                              +property ranks: list[source]

                                                                              Ranks for all tensors.

                                                                              -rotate(matrix, tol: float = 0.001) → Self[source]
                                                                              +rotate(matrix, tol: float = 0.001) → Self[source]

                                                                              Rotates TensorCollection.

                                                                              Parameters:
                                                                              @@ -14456,7 +14543,7 @@

                                                                              Submodules
                                                                              -round(*args, **kwargs) → Self[source]
                                                                              +round(*args, **kwargs) → Self[source]

                                                                              Round all tensors.

                                                                              Parameters:
                                                                              @@ -14473,13 +14560,13 @@

                                                                              Submodules
                                                                              -property symmetrized: Self[source]
                                                                              +property symmetrized: Self[source]

                                                                              TensorCollection where all tensors are symmetrized.

                                                                              -transform(symm_op: SymmOp) → Self[source]
                                                                              +transform(symm_op: SymmOp) → Self[source]

                                                                              Transforms TensorCollection with a symmetry operation.

                                                                              Parameters:
                                                                              @@ -14493,19 +14580,19 @@

                                                                              Submodules
                                                                              -property voigt: list[NDArray][source]
                                                                              +property voigt: list[NDArray][source]

                                                                              TensorCollection where all tensors are in Voigt form.

                                                                              -property voigt_symmetrized: Self[source]
                                                                              +property voigt_symmetrized: Self[source]

                                                                              TensorCollection where all tensors are voigt symmetrized.

                                                                              -zeroed(tol: float = 0.001) → Self[source]
                                                                              +zeroed(tol: float = 0.001) → Self[source]
                                                                              Parameters:

                                                                              tol – Tolerance.

                                                                              @@ -14520,7 +14607,7 @@

                                                                              Submodules
                                                                              -class TensorMapping(tensors: Sequence[Tensor] = (), values: Sequence = (), tol: float = 1e-05)[source]
                                                                              +class TensorMapping(tensors: Sequence[Tensor] = (), values: Sequence = (), tol: float = 1e-05)[source]

                                                                              Bases: MutableMapping

                                                                              Base class for tensor mappings, which function much like a dictionary, but use numpy routines to determine approximate @@ -14545,13 +14632,13 @@

                                                                              Submodules
                                                                              -items()[source]
                                                                              +items()[source]

                                                                              Items in mapping.

                                                                              -values()[source]
                                                                              +values()[source]

                                                                              Values in mapping.

                                                                              @@ -14559,13 +14646,13 @@

                                                                              Submodules
                                                                              -get_uvec(vec: NDArray) → NDArray[source]
                                                                              +get_uvec(vec: NDArray) → NDArray[source]

                                                                              Get a unit vector parallel to input vector.

                                                                              -symmetry_reduce(tensors, structure: Structure, tol: float = 1e-08, **kwargs) → TensorMapping[source]
                                                                              +symmetry_reduce(tensors, structure: Structure, tol: float = 1e-08, **kwargs) → TensorMapping[source]

                                                                              Convert a list of tensors corresponding to a structure and returns a dictionary consisting of unique tensor keys with SymmOp values corresponding to transformations that will result in derivative @@ -14595,7 +14682,7 @@

                                                                              Submodules
                                                                              -class Trajectory(species: list[str | Element | Species | DummySpecies | Composition], coords: list[list[Vector3D]] | np.ndarray | list[np.ndarray], charge: float | None = None, spin_multiplicity: float | None = None, lattice: Lattice | Matrix3D | list[Lattice] | list[Matrix3D] | np.ndarray | None = None, *, site_properties: SitePropsType | None = None, frame_properties: list[dict] | None = None, constant_lattice: bool | None = True, time_step: float | None = None, coords_are_displacement: bool = False, base_positions: list[list[Vector3D]] | np.ndarray | None = None)[source]
                                                                              +class Trajectory(species: list[str | Element | Species | DummySpecies | Composition], coords: list[list[Vector3D]] | np.ndarray | list[np.ndarray], charge: float | None = None, spin_multiplicity: float | None = None, lattice: Lattice | Matrix3D | list[Lattice] | list[Matrix3D] | np.ndarray | None = None, *, site_properties: SitePropsType | None = None, frame_properties: list[dict] | None = None, constant_lattice: bool | None = True, time_step: float | None = None, coords_are_displacement: bool = False, base_positions: list[list[Vector3D]] | np.ndarray | None = None)[source]

                                                                              Bases: MSONable

                                                                              Trajectory of a geometry optimization or molecular dynamics simulation.

                                                                              Provides basic functions such as slicing trajectory, combining trajectories, and @@ -14664,13 +14751,13 @@

                                                                              Submodules
                                                                              -as_dict() → dict[source]
                                                                              +as_dict() → dict[source]

                                                                              Return the trajectory as a MSONable dict.

                                                                              -extend(trajectory: Self) → None[source]
                                                                              +extend(trajectory: Self) → None[source]

                                                                              Append a trajectory to the current one.

                                                                              The lattice, coords, and all other properties are combined.

                                                                              @@ -14682,7 +14769,7 @@

                                                                              Submodules
                                                                              -classmethod from_ase(trajectory: str | Path | AseTrajectory, constant_lattice: bool | None = None, store_frame_properties: bool = True, property_map: dict[str, str] | None = None, lattice_match_tol: float = 1e-06, additional_fields: Sequence[str] | None = ['temperature', 'velocities']) → Trajectory[source]
                                                                              +classmethod from_ase(trajectory: str | Path | AseTrajectory, constant_lattice: bool | None = None, store_frame_properties: bool = True, property_map: dict[str, str] | None = None, lattice_match_tol: float = 1e-06, additional_fields: Sequence[str] | None = ['temperature', 'velocities']) → Trajectory[source]

                                                                              Convert an ASE trajectory to a pymatgen trajectory.

                                                                              Parameters:
                                                                              @@ -14715,7 +14802,7 @@

                                                                              Submodules
                                                                              -classmethod from_file(filename: str | Path, constant_lattice: bool = True, **kwargs) → Self[source]
                                                                              +classmethod from_file(filename: str | Path, constant_lattice: bool = True, **kwargs) → Self[source]

                                                                              Create trajectory from XDATCAR, vasprun.xml file, or ASE trajectory (.traj) file.

                                                                              Parameters:
                                                                              @@ -14737,7 +14824,7 @@

                                                                              Submodules
                                                                              -classmethod from_molecules(molecules: list[Molecule], **kwargs) → Self[source]
                                                                              +classmethod from_molecules(molecules: list[Molecule], **kwargs) → Self[source]

                                                                              Create trajectory from a list of molecules.

                                                                              Note: Assumes no atoms removed during simulation.

                                                                              @@ -14755,7 +14842,7 @@

                                                                              Submodules
                                                                              -classmethod from_structures(structures: list[Structure], constant_lattice: bool = True, **kwargs) → Self[source]
                                                                              +classmethod from_structures(structures: list[Structure], constant_lattice: bool = True, **kwargs) → Self[source]

                                                                              Create trajectory from a list of structures.

                                                                              Note: Assumes no atoms removed during simulation.

                                                                              @@ -14775,7 +14862,7 @@

                                                                              Submodules
                                                                              -get_molecule(idx: int) → Molecule[source]
                                                                              +get_molecule(idx: int) → Molecule[source]

                                                                              Get molecule at specified index.

                                                                              Parameters:
                                                                              @@ -14789,7 +14876,7 @@

                                                                              Submodules
                                                                              -get_structure(idx: int) → Structure[source]
                                                                              +get_structure(idx: int) → Structure[source]

                                                                              Get structure at specified index.

                                                                              Parameters:
                                                                              @@ -14803,7 +14890,7 @@

                                                                              Submodules
                                                                              -to_ase(property_map: dict[str, str] | None = None, ase_traj_file: str | Path | None = None) → Trajectory[source]
                                                                              +to_ase(property_map: dict[str, str] | None = None, ase_traj_file: str | Path | None = None) → Trajectory[source]

                                                                              Convert a pymatgen .Trajectory to an ASE .Trajectory.

                                                                              Parameters:
                                                                              @@ -14830,7 +14917,7 @@

                                                                              Submodules
                                                                              -to_displacements() → None[source]
                                                                              +to_displacements() → None[source]

                                                                              Convert positions of trajectory into displacements between consecutive frames.

                                                                              base_positions and coords should both be in fractional coords. Does not work for absolute coords because the atoms are to be wrapped into the @@ -14840,7 +14927,7 @@

                                                                              Submodules
                                                                              -to_positions() → None[source]
                                                                              +to_positions() → None[source]

                                                                              Convert displacements between consecutive frames into positions.

                                                                              base_positions and coords should both be in fractional coords or absolute coords.

                                                                              @@ -14849,7 +14936,7 @@

                                                                              Submodules
                                                                              -write_Xdatcar(filename: PathLike = 'XDATCAR', system: str | None = None, significant_figures: int = 6) → None[source]
                                                                              +write_Xdatcar(filename: PathLike = 'XDATCAR', system: str | None = None, significant_figures: int = 6) → None[source]

                                                                              Write to Xdatcar file.

                                                                              The supported kwargs are the same as those for the Xdatcar_from_structs.get_str method and are passed through directly.

                                                                              @@ -14884,7 +14971,7 @@

                                                                              Submodules
                                                                              -class ArrayWithUnit(input_array: NDArray, unit: str | Unit, unit_type: str | None = None)[source]
                                                                              +class ArrayWithUnit(input_array: NDArray, unit: str | Unit, unit_type: str | None = None)[source]

                                                                              Bases: ndarray

                                                                              Subclasses numpy.ndarray to attach a unit type. Typically, you should use the pre-defined unit type subclasses such as EnergyArray, @@ -14904,7 +14991,7 @@

                                                                              Submodules
                                                                              -property as_base_units[source]
                                                                              +property as_base_units[source]

                                                                              This ArrayWithUnit in base SI units, including derived units.

                                                                              Returns:
                                                                              @@ -14915,20 +15002,20 @@

                                                                              Submodules
                                                                              -conversions() → str[source]
                                                                              +conversions() → str[source]

                                                                              Get a string showing the available conversions. Useful tool in interactive mode.

                                                                              -property supported_units: dict[source]
                                                                              +property supported_units: dict[source]

                                                                              Supported units for specific unit type.

                                                                              -to(new_unit: str | Unit) → Self[source]
                                                                              +to(new_unit: str | Unit) → Self[source]

                                                                              Convert to a new unit.

                                                                              Parameters:
                                                                              @@ -14946,13 +15033,13 @@

                                                                              Submodules
                                                                              -property unit: Unit[source]
                                                                              +property unit: Unit[source]

                                                                              The unit, e.g. “eV”.

                                                                              -property unit_type: str | None[source]
                                                                              +property unit_type: str | None[source]

                                                                              The type of unit. Energy, Charge, etc.

                                                                              @@ -14960,7 +15047,7 @@

                                                                              Submodules
                                                                              -Charge = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='charge')[source]
                                                                              +Charge = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='charge')[source]

                                                                              A float with a charge unit.

                                                                              Parameters:
                                                                              @@ -14975,7 +15062,7 @@

                                                                              Submodules
                                                                              -Energy = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='energy')[source]
                                                                              +Energy = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='energy')[source]

                                                                              A float with an energy unit.

                                                                              Parameters:
                                                                              @@ -14989,7 +15076,7 @@

                                                                              Submodules
                                                                              -class FloatWithUnit(val, unit: str | Unit, unit_type: str | None = None)[source]
                                                                              +class FloatWithUnit(val, unit: str | Unit, unit_type: str | None = None)[source]

                                                                              Bases: float

                                                                              Subclasses float to attach a unit type. Typically, you should use the pre-defined unit type subclasses such as Energy, Length, etc. instead of @@ -15024,7 +15111,7 @@

                                                                              Submodules
                                                                              -property as_base_units[source]
                                                                              +property as_base_units[source]

                                                                              This FloatWithUnit in base SI units, including derived units.

                                                                              Returns:
                                                                              @@ -15035,7 +15122,7 @@

                                                                              Submodules
                                                                              -classmethod from_str(string: str) → Self[source]
                                                                              +classmethod from_str(string: str) → Self[source]

                                                                              Convert string to FloatWithUnit.

                                                                              Example usage:

                                                                              Memory.from_str(“1. MB”).

                                                                              @@ -15045,13 +15132,13 @@

                                                                              Submodules
                                                                              -property supported_units: tuple[source]
                                                                              +property supported_units: tuple[source]

                                                                              Supported units for specific unit type.

                                                                              -to(new_unit: str | Unit) → Self[source]
                                                                              +to(new_unit: str | Unit) → Self[source]

                                                                              Convert to a new unit. Right now, only support 1 to 1 mapping of units of each type.

                                                                              @@ -15071,13 +15158,13 @@

                                                                              Submodules
                                                                              -property unit: Unit[source]
                                                                              +property unit: Unit[source]

                                                                              The unit, e.g. “eV”.

                                                                              -property unit_type: str | None[source]
                                                                              +property unit_type: str | None[source]

                                                                              The type of unit. Energy, Charge, etc.

                                                                              @@ -15085,7 +15172,7 @@

                                                                              Submodules
                                                                              -Length = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='length')[source]
                                                                              +Length = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='length')[source]

                                                                              A float with a length unit.

                                                                              Parameters:
                                                                              @@ -15100,7 +15187,7 @@

                                                                              Submodules
                                                                              -Mass = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='mass')[source]
                                                                              +Mass = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='mass')[source]

                                                                              A float with a mass unit.

                                                                              Parameters:
                                                                              @@ -15115,7 +15202,7 @@

                                                                              Submodules
                                                                              -Memory = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='memory')[source]
                                                                              +Memory = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='memory')[source]

                                                                              A float with a memory unit.

                                                                              Parameters:
                                                                              @@ -15130,7 +15217,7 @@

                                                                              Submodules
                                                                              -Temp = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='temperature')[source]
                                                                              +Temp = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='temperature')[source]

                                                                              A float with a temperature unit.

                                                                              Parameters:
                                                                              @@ -15144,7 +15231,7 @@

                                                                              Submodules
                                                                              -Time = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='time')[source]
                                                                              +Time = functools.partial(<class 'pymatgen.core.units.FloatWithUnit'>, unit_type='time')[source]

                                                                              A float with a time unit.

                                                                              Parameters:
                                                                              @@ -15159,7 +15246,7 @@

                                                                              Submodules
                                                                              -class Unit(unit_def: str | dict[str, int])[source]
                                                                              +class Unit(unit_def: str | dict[str, int])[source]

                                                                              Bases: Mapping

                                                                              Represent a unit, e.g. “m” for meters, etc. Supports compound units. Only integer powers are supported.

                                                                              @@ -15174,7 +15261,7 @@

                                                                              Submodules
                                                                              -property as_base_units: tuple[dict, float][source]
                                                                              +property as_base_units: tuple[dict, float][source]

                                                                              Convert all units to base SI units, including derived units.

                                                                              Returns:
                                                                              @@ -15192,7 +15279,7 @@

                                                                              Submodules
                                                                              -get_conversion_factor(new_unit: str | Unit) → float[source]
                                                                              +get_conversion_factor(new_unit: str | Unit) → float[source]

                                                                              Get the conversion factor between this unit and a new unit. Compound units are supported, but must have the same powers in each unit type.

                                                                              @@ -15207,14 +15294,14 @@

                                                                              Submodules
                                                                              -exception UnitError[source]
                                                                              +exception UnitError[source]

                                                                              Bases: BaseException

                                                                              Exception class for unit errors.

                                                                              -obj_with_unit(obj: Any, unit: str) → FloatWithUnit | ArrayWithUnit | dict[str, FloatWithUnit | ArrayWithUnit][source]
                                                                              +obj_with_unit(obj: Any, unit: str) → FloatWithUnit | ArrayWithUnit | dict[str, FloatWithUnit | ArrayWithUnit][source]

                                                                              Get a FloatWithUnit instance if obj is scalar, a dictionary of objects with units if obj is a dict, else an instance of ArrayWithUnit.

                                                                              @@ -15230,7 +15317,7 @@

                                                                              Submodules
                                                                              -unitized(unit)[source]
                                                                              +unitized(unit)[source]

                                                                              Decorator to assign units to the output of a function. You can also use it to standardize the output units of a function that already returns a FloatWithUnit or ArrayWithUnit. For sequences, all values in the sequences @@ -15256,7 +15343,7 @@

                                                                              Submodules
                                                                              -class XcFunc(xc: LibxcFunc | None = None, x: LibxcFunc | None = None, c: LibxcFunc | None = None)[source]
                                                                              +class XcFunc(xc: LibxcFunc | None = None, x: LibxcFunc | None = None, c: LibxcFunc | None = None)[source]

                                                                              Bases: MSONable

                                                                              Store information about the XC correlation functional.

                                                                              Client code usually creates the object by calling the class methods:

                                                                              @@ -15313,84 +15400,84 @@

                                                                              Submodules
                                                                              -abinitixc_to_libxc: ClassVar[dict[int, dict[str, LibxcFunc]]] = {1: {'xc': LibxcFunc(name='LDA_XC_TETER93', kind='EXCHANGE_CORRELATION', family='LDA')}, 2: {'c': LibxcFunc(name='LDA_C_PZ', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 4: {'c': LibxcFunc(name='LDA_C_WIGNER', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 5: {'c': LibxcFunc(name='LDA_C_HL', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 7: {'c': LibxcFunc(name='LDA_C_PW', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 11: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_PBE', kind='EXCHANGE', family='GGA')}, 14: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_PBE_R', kind='EXCHANGE', family='GGA')}, 15: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_RPBE', kind='EXCHANGE', family='GGA')}}[source]
                                                                              +abinitixc_to_libxc: ClassVar[dict[int, dict[str, LibxcFunc]]] = {1: {'xc': LibxcFunc(name='LDA_XC_TETER93', kind='EXCHANGE_CORRELATION', family='LDA')}, 2: {'c': LibxcFunc(name='LDA_C_PZ', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 4: {'c': LibxcFunc(name='LDA_C_WIGNER', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 5: {'c': LibxcFunc(name='LDA_C_HL', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 7: {'c': LibxcFunc(name='LDA_C_PW', kind='CORRELATION', family='LDA'), 'x': LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA')}, 11: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_PBE', kind='EXCHANGE', family='GGA')}, 14: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_PBE_R', kind='EXCHANGE', family='GGA')}, 15: {'c': LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA'), 'x': LibxcFunc(name='GGA_X_RPBE', kind='EXCHANGE', family='GGA')}}[source]

                                                                              -classmethod aliases() → list[str][source]
                                                                              +classmethod aliases() → list[str][source]

                                                                              List of registered names.

                                                                              -as_dict() → dict[source]
                                                                              +as_dict() → dict[source]

                                                                              Serialize to MSONable dict representation e.g. to write to disk as JSON.

                                                                              -classmethod asxc(obj) → Self[source]
                                                                              +classmethod asxc(obj) → Self[source]

                                                                              Convert to XcFunc.

                                                                              -defined_aliases: ClassVar[dict[tuple[LibxcFunc, LibxcFunc], type_name]] = {(LibxcFunc(name='GGA_X_AM05', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_AM05', kind='CORRELATION', family='GGA')): ('GGA', 'AM05'), (LibxcFunc(name='GGA_X_B88', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_LYP', kind='CORRELATION', family='GGA')): ('GGA', 'BLYP'), (LibxcFunc(name='GGA_X_PBE', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'PBE'), (LibxcFunc(name='GGA_X_PBE_R', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'revPBE'), (LibxcFunc(name='GGA_X_PBE_SOL', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE_SOL', kind='CORRELATION', family='GGA')): ('GGA', 'PBEsol'), (LibxcFunc(name='GGA_X_PW91', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PW91', kind='CORRELATION', family='GGA')): ('GGA', 'PW91'), (LibxcFunc(name='GGA_X_RPBE', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'RPBE'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_GL', kind='CORRELATION', family='LDA')): ('LDA', 'GL'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_HL', kind='CORRELATION', family='LDA')): ('LDA', 'HL'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PW', kind='CORRELATION', family='LDA')): ('LDA', 'PW'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PW_MOD', kind='CORRELATION', family='LDA')): ('LDA', 'PW_MOD'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PZ', kind='CORRELATION', family='LDA')): ('LDA', 'PZ'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_VWN', kind='CORRELATION', family='LDA')): ('LDA', 'VWN'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_WIGNER', kind='CORRELATION', family='LDA')): ('LDA', 'W')}[source]
                                                                              +defined_aliases: ClassVar[dict[tuple[LibxcFunc, LibxcFunc], type_name]] = {(LibxcFunc(name='GGA_X_AM05', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_AM05', kind='CORRELATION', family='GGA')): ('GGA', 'AM05'), (LibxcFunc(name='GGA_X_B88', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_LYP', kind='CORRELATION', family='GGA')): ('GGA', 'BLYP'), (LibxcFunc(name='GGA_X_PBE', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'PBE'), (LibxcFunc(name='GGA_X_PBE_R', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'revPBE'), (LibxcFunc(name='GGA_X_PBE_SOL', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE_SOL', kind='CORRELATION', family='GGA')): ('GGA', 'PBEsol'), (LibxcFunc(name='GGA_X_PW91', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PW91', kind='CORRELATION', family='GGA')): ('GGA', 'PW91'), (LibxcFunc(name='GGA_X_RPBE', kind='EXCHANGE', family='GGA'), LibxcFunc(name='GGA_C_PBE', kind='CORRELATION', family='GGA')): ('GGA', 'RPBE'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_GL', kind='CORRELATION', family='LDA')): ('LDA', 'GL'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_HL', kind='CORRELATION', family='LDA')): ('LDA', 'HL'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PW', kind='CORRELATION', family='LDA')): ('LDA', 'PW'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PW_MOD', kind='CORRELATION', family='LDA')): ('LDA', 'PW_MOD'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_PZ', kind='CORRELATION', family='LDA')): ('LDA', 'PZ'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_VWN', kind='CORRELATION', family='LDA')): ('LDA', 'VWN'), (LibxcFunc(name='LDA_X', kind='EXCHANGE', family='LDA'), LibxcFunc(name='LDA_C_WIGNER', kind='CORRELATION', family='LDA')): ('LDA', 'W')}[source]
                                                                              -classmethod from_abinit_ixc(ixc: int) → Self | None[source]
                                                                              +classmethod from_abinit_ixc(ixc: int) → Self | None[source]

                                                                              Build the object from Abinit ixc (integer).

                                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                                              +classmethod from_dict(dct: dict) → Self[source]

                                                                              Deserialize from MSONable dict representation.

                                                                              -classmethod from_name(name: str) → Self[source]
                                                                              +classmethod from_name(name: str) → Self[source]

                                                                              Build the object from one of the registered names.

                                                                              -classmethod from_type_name(typ: str | None, name: str) → Self[source]
                                                                              +classmethod from_type_name(typ: str | None, name: str) → Self[source]

                                                                              Build the object from (type, name).

                                                                              -name()[source]
                                                                              +name()[source]

                                                                              The name of the functional. If the functional is not found in the aliases, the string has the form X_NAME+C_NAME.

                                                                              -type()[source]
                                                                              +type()[source]

                                                                              The type of the functional.

                                                                              -class type_name(type: Literal['LDA', 'GGA'], name: str)[source]
                                                                              +class type_name(type: Literal['LDA', 'GGA'], name: str)[source]

                                                                              Bases: NamedTuple

                                                                              Type and name of the XcFunc.

                                                                              Create new instance of type_name(type, name)

                                                                              -name: str[source]
                                                                              +name: str[source]

                                                                              Alias for field number 1

                                                                              -type: Literal['LDA', 'GGA'][source]
                                                                              +type: Literal['LDA', 'GGA'][source]

                                                                              Alias for field number 0

                                                                              @@ -15398,7 +15485,7 @@

                                                                              Submodules
                                                                              -xcf[source]
                                                                              +xcf[source]

                                                                              alias of LibxcFunc

                                                                              diff --git a/docs/pymatgen.electronic_structure.html b/docs/pymatgen.electronic_structure.html index 3fb0049dff9..91f652e893e 100644 --- a/docs/pymatgen.electronic_structure.html +++ b/docs/pymatgen.electronic_structure.html @@ -1,25 +1,23 @@ + + - pymatgen.electronic_structure package — pymatgen 2025.1.23 documentation + pymatgen.electronic_structure package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                              - 2025.1.23 -
                                                                              @@ -468,7 +463,7 @@

                                                                              Submodules
                                                                              -class BandStructure(kpoints: NDArray, eigenvals: dict[Spin, NDArray], lattice: Lattice, efermi: float, labels_dict: dict[str, Kpoint] | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None, projections: dict[Spin, NDArray] | None = None)[source]
                                                                              +class BandStructure(kpoints: NDArray, eigenvals: dict[Spin, NDArray], lattice: Lattice, efermi: float, labels_dict: dict[str, Kpoint] | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None, projections: dict[Spin, NDArray] | None = None)[source]

                                                                              Bases: object

                                                                              Generic band structure data, defined by a list of Kpoints

                                                                              and corresponding energies for each of them.

                                                                              @@ -476,7 +471,7 @@

                                                                              Submodules
                                                                              -kpoints[source]
                                                                              +kpoints[source]

                                                                              Kpoints in the band structure.

                                                                              Type:
                                                                              @@ -487,7 +482,7 @@

                                                                              Submodules
                                                                              -lattice_rec[source]
                                                                              +lattice_rec[source]

                                                                              The reciprocal lattice of the band structure.

                                                                              Type:
                                                                              @@ -498,7 +493,7 @@

                                                                              Submodules
                                                                              -efermi[source]
                                                                              +efermi[source]

                                                                              The Fermi level.

                                                                              Type:
                                                                              @@ -509,7 +504,7 @@

                                                                              Submodules
                                                                              -is_spin_polarized[source]
                                                                              +is_spin_polarized[source]

                                                                              Whether the band structure is spin-polarized.

                                                                              Type:
                                                                              @@ -520,7 +515,7 @@

                                                                              Submodules
                                                                              -bands[source]
                                                                              +bands[source]

                                                                              The energy eigenvalues. Note that the use of an array is necessary for computational and memory efficiency due to the large amount of numerical data. The indices of the array are (band_index, kpoint_index).

                                                                              @@ -533,7 +528,7 @@

                                                                              Submodules
                                                                              -nb_bands[source]
                                                                              +nb_bands[source]

                                                                              The number of bands in the band structure.

                                                                              Type:
                                                                              @@ -544,7 +539,7 @@

                                                                              Submodules
                                                                              -structure[source]
                                                                              +structure[source]

                                                                              The structure.

                                                                              Type:
                                                                              @@ -555,7 +550,7 @@

                                                                              Submodules
                                                                              -projections[source]
                                                                              +projections[source]

                                                                              The projections. Note that the use of an array is necessary for computational and memory efficiency due to the large amount of numerical data. The indices of the array are (band_index, kpoint_index, @@ -595,13 +590,13 @@

                                                                              Submodules
                                                                              -as_dict() → dict[str, Any][source]
                                                                              +as_dict() → dict[str, Any][source]

                                                                              JSON-serializable dict representation of BandStructure.

                                                                              -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                              +classmethod from_dict(dct: dict[str, Any]) → Self[source]

                                                                              Create from a dict.

                                                                              Parameters:
                                                                              @@ -615,7 +610,7 @@

                                                                              Submodules
                                                                              -classmethod from_old_dict(dct: dict[str, Any]) → Self[source]
                                                                              +classmethod from_old_dict(dct: dict[str, Any]) → Self[source]
                                                                              Parameters:

                                                                              dct (dict) – A dict with all data for a BandStructure object.

                                                                              @@ -628,7 +623,7 @@

                                                                              Submodules
                                                                              -get_band_gap() → dict[str, Any][source]
                                                                              +get_band_gap() → dict[str, Any][source]

                                                                              Get band gap.

                                                                              Returns:
                                                                              @@ -644,7 +639,7 @@

                                                                              Submodules
                                                                              -get_cbm() → dict[str, Any][source]
                                                                              +get_cbm() → dict[str, Any][source]

                                                                              Get data about the conduction band minimum (CBM).

                                                                              Returns:
                                                                              @@ -674,7 +669,7 @@

                                                                              Submodules
                                                                              -get_direct_band_gap() → float[source]
                                                                              +get_direct_band_gap() → float[source]

                                                                              Get the direct band gap.

                                                                              Returns:
                                                                              @@ -688,7 +683,7 @@

                                                                              Submodules
                                                                              -get_direct_band_gap_dict() → dict[Spin, dict[str, Any]][source]
                                                                              +get_direct_band_gap_dict() → dict[Spin, dict[str, Any]][source]

                                                                              Get information about the direct band gap.

                                                                              Returns:
                                                                              @@ -706,7 +701,7 @@

                                                                              Submodules
                                                                              -get_kpoint_degeneracy(kpoint: NDArray, cartesian: bool = False, tol: float = 0.01) → NDArray | None[source]
                                                                              +get_kpoint_degeneracy(kpoint: NDArray, cartesian: bool = False, tol: float = 0.01) → NDArray | None[source]

                                                                              Get degeneracy of a given kpoint based on structure symmetry.

                                                                              Parameters:
                                                                              @@ -727,7 +722,7 @@

                                                                              Submodules
                                                                              -get_projection_on_elements() → dict[Spin, NDArray][source]
                                                                              +get_projection_on_elements() → dict[Spin, NDArray][source]

                                                                              Get projections on elements.

                                                                              Returns:
                                                                              @@ -746,7 +741,7 @@

                                                                              Submodules
                                                                              -get_projections_on_elements_and_orbitals(el_orb_spec: dict[str, list[str]])[source]
                                                                              +get_projections_on_elements_and_orbitals(el_orb_spec: dict[str, list[str]])[source]

                                                                              Get projections on elements and specific orbitals.

                                                                              Parameters:
                                                                              @@ -770,7 +765,7 @@

                                                                              Submodules
                                                                              -get_sym_eq_kpoints(kpoint: NDArray, cartesian: bool = False, tol: float = 0.01) → NDArray[source]
                                                                              +get_sym_eq_kpoints(kpoint: NDArray, cartesian: bool = False, tol: float = 0.01) → NDArray[source]

                                                                              Get unique symmetrically equivalent Kpoints.

                                                                              Parameters:
                                                                              @@ -791,7 +786,7 @@

                                                                              Submodules
                                                                              -get_vbm() → dict[str, Any][source]
                                                                              +get_vbm() → dict[str, Any][source]

                                                                              Get data about the valence band maximum (VBM).

                                                                              Returns:
                                                                              @@ -822,7 +817,7 @@

                                                                              Submodules
                                                                              -is_metal(efermi_tol: float = 0.0001) → bool[source]
                                                                              +is_metal(efermi_tol: float = 0.0001) → bool[source]

                                                                              Check if the band structure indicates a metal, by looking at if the fermi level crosses a band.

                                                                              @@ -839,7 +834,7 @@

                                                                              Submodules
                                                                              -class BandStructureSymmLine(kpoints: NDArray, eigenvals: dict[Spin, list], lattice: Lattice, efermi: float, labels_dict: dict[str, Kpoint], coords_are_cartesian: bool = False, structure: Structure | None = None, projections: dict[Spin, NDArray] | None = None)[source]
                                                                              +class BandStructureSymmLine(kpoints: NDArray, eigenvals: dict[Spin, list], lattice: Lattice, efermi: float, labels_dict: dict[str, Kpoint], coords_are_cartesian: bool = False, structure: Structure | None = None, projections: dict[Spin, NDArray] | None = None)[source]

                                                                              Bases: BandStructure, MSONable

                                                                              Store band structures along selected (symmetry) lines in the Brillouin zone. We call the different symmetry lines (ex: \Gamma to Z) “branches”.

                                                                              @@ -871,7 +866,7 @@

                                                                              Submodules
                                                                              -apply_scissor(new_band_gap: float) → Self[source]
                                                                              +apply_scissor(new_band_gap: float) → Self[source]

                                                                              Apply a scissor operator (shift of the CBM) to fit the given band gap. If it’s a metal, we look for the band crossing the Fermi level and shift this one up. This will not work all the time for metals!

                                                                              @@ -890,13 +885,13 @@

                                                                              Submodules
                                                                              -as_dict() → dict[str, Any][source]
                                                                              +as_dict() → dict[str, Any][source]

                                                                              JSON-serializable dict representation of BandStructureSymmLine.

                                                                              -get_branch(index: int) → list[dict[str, Any]][source]
                                                                              +get_branch(index: int) → list[dict[str, Any]][source]
                                                                              Get what branch(es) is the kpoint. It takes into account the

                                                                              fact that one kpoint (e.g., Gamma) can be in several branches.

                                                                              @@ -917,7 +912,7 @@

                                                                              Submodules
                                                                              -get_equivalent_kpoints(index: int) → list[int][source]
                                                                              +get_equivalent_kpoints(index: int) → list[int][source]

                                                                              Get kpoint indices equivalent (having the same coords) to the given one.

                                                                              Parameters:
                                                                              @@ -938,7 +933,7 @@

                                                                              Submodules
                                                                              -class Kpoint(coords: NDArray, lattice: Lattice, to_unit_cell: bool = False, coords_are_cartesian: bool = False, label: str | None = None)[source]
                                                                              +class Kpoint(coords: NDArray, lattice: Lattice, to_unit_cell: bool = False, coords_are_cartesian: bool = False, label: str | None = None)[source]

                                                                              Bases: MSONable

                                                                              A kpoint defined with a lattice and frac or Cartesian coordinates, similar to the Site object in pymatgen.core.structure.

                                                                              @@ -958,43 +953,43 @@

                                                                              Submodules
                                                                              -property a: float[source]
                                                                              +property a: float[source]

                                                                              Fractional a coordinate of the kpoint.

                                                                              -as_dict() → dict[str, Any][source]
                                                                              +as_dict() → dict[str, Any][source]

                                                                              JSON-serializable dict representation of the kpoint.

                                                                              -property b: float[source]
                                                                              +property b: float[source]

                                                                              Fractional b coordinate of the kpoint.

                                                                              -property c: float[source]
                                                                              +property c: float[source]

                                                                              Fractional c coordinate of the kpoint.

                                                                              -property cart_coords: NDArray[source]
                                                                              +property cart_coords: NDArray[source]

                                                                              The Cartesian coordinates of the kpoint as a NumPy array.

                                                                              -property frac_coords: NDArray[source]
                                                                              +property frac_coords: NDArray[source]

                                                                              The fractional coordinates of the kpoint as a NumPy array.

                                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                                              +classmethod from_dict(dct: dict) → Self[source]

                                                                              Create from a dict.

                                                                              Parameters:
                                                                              @@ -1008,13 +1003,13 @@

                                                                              Submodules
                                                                              -property label: str | None[source]
                                                                              +property label: str | None[source]

                                                                              The label associated with the kpoint.

                                                                              -property lattice: Lattice[source]
                                                                              +property lattice: Lattice[source]

                                                                              The lattice associated with the kpoint, as a Lattice object.

                                                                              @@ -1022,7 +1017,7 @@

                                                                              Submodules
                                                                              -class LobsterBandStructureSymmLine(kpoints: NDArray, eigenvals: dict[Spin, list], lattice: Lattice, efermi: float, labels_dict: dict[str, Kpoint], coords_are_cartesian: bool = False, structure: Structure | None = None, projections: dict[Spin, NDArray] | None = None)[source]
                                                                              +class LobsterBandStructureSymmLine(kpoints: NDArray, eigenvals: dict[Spin, list], lattice: Lattice, efermi: float, labels_dict: dict[str, Kpoint], coords_are_cartesian: bool = False, structure: Structure | None = None, projections: dict[Spin, NDArray] | None = None)[source]

                                                                              Bases: BandStructureSymmLine

                                                                              LOBSTER subclass of BandStructure with customized functions.

                                                                              @@ -1053,13 +1048,13 @@

                                                                              Submodules
                                                                              -as_dict() → dict[str, Any][source]
                                                                              +as_dict() → dict[str, Any][source]

                                                                              JSON-serializable dict representation of BandStructureSymmLine.

                                                                              -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                              +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                              Parameters:

                                                                              dct (dict) – All data for a LobsterBandStructureSymmLine object.

                                                                              @@ -1072,7 +1067,7 @@

                                                                              Submodules
                                                                              -classmethod from_old_dict(dct: dict[str, Any]) → Self[source]
                                                                              +classmethod from_old_dict(dct: dict[str, Any]) → Self[source]
                                                                              Parameters:

                                                                              dct (dict) – All data for a LobsterBandStructureSymmLine object.

                                                                              @@ -1085,7 +1080,7 @@

                                                                              Submodules
                                                                              -get_projection_on_elements() → dict[Spin, list][source]
                                                                              +get_projection_on_elements() → dict[Spin, list][source]

                                                                              Get projections on elements. It sums over all available orbitals for each element.

                                                                              @@ -1105,7 +1100,7 @@

                                                                              Submodules
                                                                              -get_projections_on_elements_and_orbitals(el_orb_spec: dict[Element, list]) → dict[Spin, list][source]
                                                                              +get_projections_on_elements_and_orbitals(el_orb_spec: dict[Element, list]) → dict[Spin, list][source]

                                                                              Get projections on elements and specific orbitals.

                                                                              Parameters:
                                                                              @@ -1128,7 +1123,7 @@

                                                                              Submodules
                                                                              -get_reconstructed_band_structure(list_bs: list[BandStructure], efermi: float | None = None) → BandStructure[source]
                                                                              +get_reconstructed_band_structure(list_bs: list[BandStructure], efermi: float | None = None) → BandStructure[source]
                                                                              get_reconstructed_band_structure(list_bs: list[BandStructureSymmLine], efermi: float | None = None) → BandStructureSymmLine

                                                                              Merge multiple BandStructure(SymmLine) objects to a single one.

                                                                              @@ -1165,7 +1160,7 @@

                                                                              Submodules
                                                                              -class BoltztrapAnalyzer(gap=None, mu_steps=None, cond=None, seebeck=None, kappa=None, hall=None, doping=None, mu_doping=None, seebeck_doping=None, cond_doping=None, kappa_doping=None, hall_doping=None, intrans=None, dos=None, dos_partial=None, carrier_conc=None, vol=None, warning=None, bz_bands=None, bz_kpoints=None, fermi_surface_data=None)[source]
                                                                              +class BoltztrapAnalyzer(gap=None, mu_steps=None, cond=None, seebeck=None, kappa=None, hall=None, doping=None, mu_doping=None, seebeck_doping=None, cond_doping=None, kappa_doping=None, hall_doping=None, intrans=None, dos=None, dos_partial=None, carrier_conc=None, vol=None, warning=None, bz_bands=None, bz_kpoints=None, fermi_surface_data=None)[source]

                                                                              Bases: object

                                                                              Store all the data from a boltztrap run.

                                                                              Constructor taking directly all the data generated by BoltzTraP. You @@ -1253,13 +1248,13 @@

                                                                              Submodules
                                                                              -as_dict()[source]
                                                                              +as_dict()[source]

                                                                              MSONable dict.

                                                                              -static check_acc_bzt_bands(sbs_bz, sbs_ref, warn_thr=(0.03, 0.03))[source]
                                                                              +static check_acc_bzt_bands(sbs_bz, sbs_ref, warn_thr=(0.03, 0.03))[source]

                                                                              Compare sbs_bz BandStructureSymmLine calculated with boltztrap with the sbs_ref BandStructureSymmLine as reference (from MP for instance), computing correlation and energy difference for eight bands @@ -1292,7 +1287,7 @@

                                                                              Submodules
                                                                              -classmethod from_dict(data: dict) → Self[source]
                                                                              +classmethod from_dict(data: dict) → Self[source]
                                                                              Parameters:

                                                                              data – Dict representation.

                                                                              @@ -1305,7 +1300,7 @@

                                                                              Submodules
                                                                              -classmethod from_files(path_dir: str, dos_spin: Literal[-1, 1] = 1) → Self[source]
                                                                              +classmethod from_files(path_dir: str, dos_spin: Literal[-1, 1] = 1) → Self[source]

                                                                              Get a BoltztrapAnalyzer object from a set of files.

                                                                              Parameters:
                                                                              @@ -1322,7 +1317,7 @@

                                                                              Submodules
                                                                              -get_average_eff_mass(output='eigs', doping_levels=True)[source]
                                                                              +get_average_eff_mass(output='eigs', doping_levels=True)[source]

                                                                              Get the average effective mass tensor. We call it average because it takes into account all the bands and regions in the Brillouin zone. This is different than the standard @@ -1376,7 +1371,7 @@

                                                                              Submodules
                                                                              -get_carrier_concentration()[source]
                                                                              +get_carrier_concentration()[source]

                                                                              Get the carrier concentration (in cm^-3).

                                                                              Returns:
                                                                              @@ -1392,7 +1387,7 @@

                                                                              Submodules
                                                                              -get_complete_dos(structure: Structure, analyzer_for_second_spin=None)[source]
                                                                              +get_complete_dos(structure: Structure, analyzer_for_second_spin=None)[source]

                                                                              Get a CompleteDos object with the DOS from the interpolated projected band structure.

                                                                              Parameters:
                                                                              @@ -1411,16 +1406,16 @@

                                                                              Submodules
                                                                              -get_complexity_factor(output: Literal['average', 'tensor'] = 'average', temp=300, doping_levels=False, Lambda=0.5)[source]
                                                                              +get_complexity_factor(output: Literal['average', 'tensor'] = 'average', temp=300, doping_levels=False, Lambda=0.5)[source]

                                                                              Fermi surface complexity factor respect to calculated as explained in Ref. Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor from ab initio band structure calculations. @@ -1454,7 +1449,7 @@

                                                                              Submodules
                                                                              -get_conductivity(output='eigs', doping_levels=True, relaxation_time=1e-14)[source]
                                                                              +get_conductivity(output='eigs', doping_levels=True, relaxation_time=1e-14)[source]

                                                                              Get the conductivity (1/Ohm*m) in either a full 3x3 tensor form, as 3 eigenvalues, or as the average value (trace/3.0) If doping_levels=True, the results are given at @@ -1497,35 +1492,40 @@

                                                                              Submodules
                                                                              -get_extreme(target_prop, maximize=True, min_temp=None, max_temp=None, min_doping=None, max_doping=None, isotropy_tolerance=0.05, use_average=True)[source]
                                                                              +get_extreme(target_prop: Literal['seebeck', 'power factor', 'conductivity', 'kappa', 'zt'], maximize: bool = True, min_temp: float | None = None, max_temp: float | None = None, min_doping: float | None = None, max_doping: float | None = None, isotropy_tolerance: float = 0.05, use_average: bool = True) → dict[Literal['p', 'n', 'best'], dict[str, Any]][source]

                                                                              Use eigenvalues over a range of carriers, temperatures, and doping levels, to estimate the “best” value that can be achieved for the given target_property. Note that this method searches the doping dict only, not the full mu dict.

                                                                              Parameters:
                                                                                -

                                                                              • target_prop – target property, i.e. “seebeck”, “power factor”, “conductivity”, “kappa”, or “zt”

                                                                                • -

                                                                              • maximize – True to maximize, False to minimize (e.g. kappa)

                                                                                • -

                                                                              • min_temp – minimum temperature allowed

                                                                                • -

                                                                              • max_temp – maximum temperature allowed

                                                                                • -

                                                                              • min_doping – minimum doping allowed (e.g., 1E18)

                                                                                • -

                                                                              • max_doping – maximum doping allowed (e.g., 1E20)

                                                                                • -

                                                                              • isotropy_tolerance – tolerance for isotropic (0.05 = 5%)

                                                                                • -

                                                                              • use_average – True for avg of eigenval, False for max eigenval

                                                                                • +

                                                                              • target_prop ("seebeck", "power factor", "conductivity", "kappa", "zt") – target property.

                                                                                • +

                                                                              • maximize (bool) – True to maximize, False to minimize (e.g. kappa)

                                                                                • +

                                                                              • min_temp (float) – minimum temperature allowed

                                                                                • +

                                                                              • max_temp (float) – maximum temperature allowed

                                                                                • +

                                                                              • min_doping (float) – minimum doping allowed (e.g., 1E18)

                                                                                • +

                                                                              • max_doping (float) – maximum doping allowed (e.g., 1E20)

                                                                                • +

                                                                              • isotropy_tolerance (float) – tolerance for isotropic (0.05 = 5%)

                                                                                • +

                                                                              • use_average (bool) – True for average of eigenval, False for max eigenval.

                                                                              Returns:
                                                                              -

                                                                              {“value”, “temperature”, “doping”, “isotropic”}

                                                                              +

                                                                              {“p”, “n”, “best”}. +Each key maps to a sub-dictionary with the following keys:

                                                                              +
                                                                              +

                                                                              {“value”, “temperature”, “doping”, “isotropic”, “carrier_type”}.

                                                                              +
                                                                              +

                                                                              Return type:
                                                                              -

                                                                              A dictionary with keys {“p”, “n”, “best”} with sub-keys

                                                                              +

                                                                              A dictionary with the following keys

                                                                              -get_hall_carrier_concentration()[source]
                                                                              +get_hall_carrier_concentration()[source]

                                                                              Get the Hall carrier concentration (in cm^-3). This is the trace of the Hall tensor (see BoltzTraP source code) Hall carrier concentration are not always exactly the same than carrier concentration.

                                                                              @@ -1543,7 +1543,7 @@

                                                                              Submodules
                                                                              -get_mu_bounds(temp=300)[source]
                                                                              +get_mu_bounds(temp=300)[source]
                                                                              Parameters:

                                                                              temp – Temperature.

                                                                              @@ -1556,7 +1556,7 @@

                                                                              Submodules
                                                                              -get_power_factor(output='eigs', doping_levels=True, relaxation_time=1e-14)[source]
                                                                              +get_power_factor(output='eigs', doping_levels=True, relaxation_time=1e-14)[source]

                                                                              Get the power factor (Seebeck^2 * conductivity) in units microW/(m*K^2) in either a full 3x3 tensor form, as 3 eigenvalues, or as the average value (trace/3.0) If @@ -1600,7 +1600,7 @@

                                                                              Submodules
                                                                              -get_seebeck(output='eigs', doping_levels=True)[source]
                                                                              +get_seebeck(output='eigs', doping_levels=True)[source]

                                                                              Get the seebeck coefficient (microV/K) in either a full 3x3 tensor form, as 3 eigenvalues, or as the average value (trace/3.0) If doping_levels=True, the results are given at @@ -1641,7 +1641,7 @@

                                                                              Submodules
                                                                              -get_seebeck_eff_mass(output='average', temp=300, doping_levels=False, Lambda=0.5)[source]
                                                                              +get_seebeck_eff_mass(output='average', temp=300, doping_levels=False, Lambda=0.5)[source]

                                                                              Seebeck effective mass calculated as explained in Ref. Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor from ab initio band structure calculations. @@ -1675,7 +1675,7 @@

                                                                              Submodules
                                                                              -get_symm_bands(structure: Structure, efermi, kpt_line=None, labels_dict=None)[source]
                                                                              +get_symm_bands(structure: Structure, efermi, kpt_line=None, labels_dict=None)[source]

                                                                              Useful to read bands from BoltzTraP output and get a BandStructureSymmLine object comparable with that one from a DFT calculation (if the same kpt_line is provided). Default kpt_line and labels_dict is the standard path of high symmetry @@ -1687,7 +1687,7 @@

                                                                              Submodules
                                                                              -get_thermal_conductivity(output='eigs', doping_levels=True, k_el=True, relaxation_time=1e-14)[source]
                                                                              +get_thermal_conductivity(output='eigs', doping_levels=True, k_el=True, relaxation_time=1e-14)[source]

                                                                              Get the electronic part of the thermal conductivity in either a full 3x3 tensor form, as 3 eigenvalues, or as the average value (trace/3.0) If @@ -1732,7 +1732,7 @@

                                                                              Submodules
                                                                              -get_zt(output='eigs', doping_levels=True, relaxation_time=1e-14, k_l=1)[source]
                                                                              +get_zt(output='eigs', doping_levels=True, relaxation_time=1e-14, k_l=1)[source]

                                                                              Get the ZT coefficient (S^2*cond*T/thermal cond) in either a full 3x3 tensor form, as 3 eigenvalues, or as the average value (trace/3.0) If @@ -1777,7 +1777,7 @@

                                                                              Submodules
                                                                              -static parse_cond_and_hall(path_dir, doping_levels=None)[source]
                                                                              +static parse_cond_and_hall(path_dir, doping_levels=None)[source]

                                                                              Parse the conductivity and Hall tensors.

                                                                              Parameters:
                                                                              @@ -1796,7 +1796,7 @@

                                                                              Submodules
                                                                              -static parse_intrans(path_dir)[source]
                                                                              +static parse_intrans(path_dir)[source]

                                                                              Parse boltztrap.intrans mainly to extract the value of scissor applied to the bands or some other inputs.

                                                                              @@ -1814,7 +1814,7 @@

                                                                              Submodules
                                                                              -static parse_outputtrans(path_dir)[source]
                                                                              +static parse_outputtrans(path_dir)[source]

                                                                              Parse .outputtrans file.

                                                                              Parameters:
                                                                              @@ -1828,7 +1828,7 @@

                                                                              Submodules
                                                                              -static parse_struct(path_dir)[source]
                                                                              +static parse_struct(path_dir)[source]

                                                                              Parse boltztrap.struct file (only the volume).

                                                                              Parameters:
                                                                              @@ -1845,7 +1845,7 @@

                                                                              Submodules
                                                                              -static parse_transdos(path_dir, efermi, dos_spin=1, trim_dos=False)[source]
                                                                              +static parse_transdos(path_dir, efermi, dos_spin=1, trim_dos=False)[source]

                                                                              Parse .transdos (total DOS) and .transdos_x_y (partial DOS) files.

                                                                              Parameters:
                                                                              @@ -1866,7 +1866,7 @@

                                                                              Submodules
                                                                              -exception BoltztrapError[source]
                                                                              +exception BoltztrapError[source]

                                                                              Bases: Exception

                                                                              Exception class for boltztrap. Raised when the boltztrap gives an error.

                                                                              @@ -1874,7 +1874,7 @@

                                                                              Submodules
                                                                              -class BoltztrapRunner(bs, nelec, dos_type='HISTO', energy_grid=0.005, lpfac=10, run_type='BOLTZ', band_nb=None, tauref=0, tauexp=0, tauen=0, soc=False, doping=None, energy_span_around_fermi=1.5, scissor=0.0, kpt_line=None, spin=None, cond_band=False, tmax=1300, tgrid=50, symprec=0.001, cb_cut=10, timeout=7200)[source]
                                                                              +class BoltztrapRunner(bs, nelec, dos_type='HISTO', energy_grid=0.005, lpfac=10, run_type='BOLTZ', band_nb=None, tauref=0, tauexp=0, tauen=0, soc=False, doping=None, energy_span_around_fermi=1.5, scissor=0.0, kpt_line=None, spin=None, cond_band=False, tmax=1300, tgrid=50, symprec=0.001, cb_cut=10, timeout=7200)[source]

                                                                              Bases: MSONable

                                                                              This class is used to run BoltzTraP on a band structure object.

                                                                              @@ -1949,25 +1949,25 @@

                                                                              Submodules
                                                                              -as_dict()[source]
                                                                              +as_dict()[source]

                                                                              MSONable dict.

                                                                              -property bs[source]
                                                                              +property bs[source]

                                                                              The BandStructure.

                                                                              -property nelec[source]
                                                                              +property nelec[source]

                                                                              Number of electrons.

                                                                              -run(path_dir=None, convergence=True, write_input=True, clear_dir=False, max_lpfac=150, min_egrid=5e-05)[source]
                                                                              +run(path_dir=None, convergence=True, write_input=True, clear_dir=False, max_lpfac=150, min_egrid=5e-05)[source]

                                                                              Write inputs (optional), run BoltzTraP, and ensure convergence (optional).

                                                                              @@ -1991,7 +1991,7 @@

                                                                              Submodules
                                                                              -write_def(output_file) → None[source]
                                                                              +write_def(output_file) → None[source]

                                                                              Write the def to an output file.

                                                                              Parameters:
                                                                              @@ -2002,7 +2002,7 @@

                                                                              Submodules
                                                                              -write_energy(output_file) → None[source]
                                                                              +write_energy(output_file) → None[source]

                                                                              Write the energy to an output file.

                                                                              Parameters:
                                                                              @@ -2013,7 +2013,7 @@

                                                                              Submodules
                                                                              -write_input(output_dir) → None[source]
                                                                              +write_input(output_dir) → None[source]

                                                                              Write the input files.

                                                                              Parameters:
                                                                              @@ -2024,7 +2024,7 @@

                                                                              Submodules
                                                                              -write_intrans(output_file) → None[source]
                                                                              +write_intrans(output_file) → None[source]

                                                                              Write the intrans to an output file.

                                                                              Parameters:
                                                                              @@ -2035,7 +2035,7 @@

                                                                              Submodules
                                                                              -write_proj(output_file_proj: str, output_file_def: str) → None[source]
                                                                              +write_proj(output_file_proj: str, output_file_def: str) → None[source]

                                                                              Write the projections to an output file.

                                                                              Parameters:
                                                                              @@ -2049,7 +2049,7 @@

                                                                              Submodules
                                                                              -write_struct(output_file) → None[source]
                                                                              +write_struct(output_file) → None[source]

                                                                              Write the structure to an output file.

                                                                              Parameters:
                                                                              @@ -2062,7 +2062,7 @@

                                                                              Submodules
                                                                              -compare_sym_bands(bands_obj, bands_ref_obj, nb=None)[source]
                                                                              +compare_sym_bands(bands_obj, bands_ref_obj, nb=None)[source]

                                                                              Compute the mean of correlation between bzt and vasp bandstructure on sym line, for all bands and locally (for each branches) the difference squared (%) if nb is specified.

                                                                              @@ -2070,7 +2070,7 @@

                                                                              Submodules
                                                                              -eta_from_seebeck(seeb, Lambda) → float[source]
                                                                              +eta_from_seebeck(seeb, Lambda) → float[source]

                                                                              It takes a value of seebeck and adjusts the analytic seebeck until it’s equal.

                                                                              Returns:
                                                                              @@ -2084,7 +2084,7 @@

                                                                              Submodules
                                                                              -read_cube_file(filename)[source]
                                                                              +read_cube_file(filename)[source]
                                                                              Parameters:

                                                                              filename – Cube filename.

                                                                              @@ -2097,14 +2097,14 @@

                                                                              Submodules
                                                                              -seebeck_eff_mass_from_carr(eta, n, T, Lambda) → float[source]
                                                                              +seebeck_eff_mass_from_carr(eta, n, T, Lambda) → float[source]

                                                                              Calculate seebeck effective mass at a certain carrier concentration eta in kB*T units, n in cm-3, T in K, returns mass in m0 units.

                                                                              -seebeck_eff_mass_from_seebeck_carr(seeb, n, T, Lambda) → float[source]
                                                                              +seebeck_eff_mass_from_seebeck_carr(seeb, n, T, Lambda) → float[source]

                                                                              Find the chemical potential where analytic and calculated seebeck are identical and then calculate the seebeck effective mass at that chemical potential and a certain carrier concentration n.

                                                                              @@ -2112,7 +2112,7 @@

                                                                              Submodules
                                                                              -seebeck_spb(eta, Lambda=0.5)[source]
                                                                              +seebeck_spb(eta, Lambda=0.5)[source]

                                                                              Seebeck analytic formula in the single parabolic model.

                                                                              @@ -2137,7 +2137,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -class Cohp(efermi: float, energies: Sequence[float], cohp: dict[Spin, NDArray], are_coops: bool = False, are_cobis: bool = False, are_multi_center_cobis: bool = False, icohp: dict[Spin, NDArray] | None = None)[source]
                                                                              +class Cohp(efermi: float, energies: Sequence[float], cohp: dict[Spin, NDArray], are_coops: bool = False, are_cobis: bool = False, are_multi_center_cobis: bool = False, icohp: dict[Spin, NDArray] | None = None)[source]

                                                                              Bases: MSONable

                                                                              Basic COHP object.

                                                                              @@ -2155,19 +2155,19 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -as_dict() → dict[str, Any][source]
                                                                              +as_dict() → dict[str, Any][source]

                                                                              JSON-serializable dict representation of COHP.

                                                                              -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                              +classmethod from_dict(dct: dict[str, Any]) → Self[source]

                                                                              Generate Cohp from a dict representation.

                                                                              -get_cohp(spin: SpinLike | None = None, integrated: bool = False) → dict[Spin, NDArray] | None[source]
                                                                              +get_cohp(spin: SpinLike | None = None, integrated: bool = False) → dict[Spin, NDArray] | None[source]

                                                                              Get the COHP or ICOHP for a particular spin.

                                                                              Parameters:
                                                                              @@ -2188,13 +2188,13 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -get_icohp(spin: SpinLike | None = None) → dict[Spin, NDArray] | None[source]
                                                                              +get_icohp(spin: SpinLike | None = None) → dict[Spin, NDArray] | None[source]

                                                                              Convenient wrapper to get the ICOHP for a particular spin.

                                                                              -get_interpolated_value(energy: float, integrated: bool = False) → dict[Spin, float][source]
                                                                              +get_interpolated_value(energy: float, integrated: bool = False) → dict[Spin, float][source]

                                                                              Get the interpolated COHP for a particular energy.

                                                                              Parameters:
                                                                              @@ -2208,7 +2208,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -has_antibnd_states_below_efermi(spin: SpinLike | None = None, limit: float = 0.01) → dict[Spin, bool] | None[source]
                                                                              +has_antibnd_states_below_efermi(spin: SpinLike | None = None, limit: float = 0.01) → dict[Spin, bool] | None[source]

                                                                              Get dict of antibonding states below the Fermi level for the spin.

                                                                              Parameters:
                                                                              @@ -2224,12 +2224,12 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -class CompleteCohp(structure: Structure, avg_cohp: Cohp, cohp_dict: dict[str, Cohp], bonds: dict[str, Any] | None = None, are_coops: bool = False, are_cobis: bool = False, are_multi_center_cobis: bool = False, orb_res_cohp: dict[str, dict] | None = None)[source]
                                                                              +class CompleteCohp(structure: Structure, avg_cohp: Cohp, cohp_dict: dict[str, Cohp], bonds: dict[str, Any] | None = None, are_coops: bool = False, are_cobis: bool = False, are_multi_center_cobis: bool = False, orb_res_cohp: dict[str, dict] | None = None)[source]

                                                                              Bases: Cohp

                                                                              A wrapper that defines an average COHP, and individual COHPs.

                                                                              -are_coops[source]
                                                                              +are_coops[source]

                                                                              Whether the object consists of COOPs.

                                                                              Type:
                                                                              @@ -2240,7 +2240,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -are_cobis[source]
                                                                              +are_cobis[source]

                                                                              Whether the object consists of COBIs.

                                                                              Type:
                                                                              @@ -2251,7 +2251,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -efermi[source]
                                                                              +efermi[source]

                                                                              The Fermi level.

                                                                              Type:
                                                                              @@ -2262,7 +2262,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -energies[source]
                                                                              +energies[source]

                                                                              Sequence of energies.

                                                                              Type:
                                                                              @@ -2273,7 +2273,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -structure[source]
                                                                              +structure[source]

                                                                              Structure associated with the COHPs.

                                                                              Type:
                                                                              @@ -2284,7 +2284,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -cohp[source]
                                                                              +cohp[source]

                                                                              The average COHP.

                                                                              Type:
                                                                              @@ -2295,7 +2295,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -icohp[source]
                                                                              +icohp[source]

                                                                              The average ICOHP.

                                                                              Type:
                                                                              @@ -2306,7 +2306,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -all_cohps[source]
                                                                              +all_cohps[source]

                                                                              COHPs for individual bonds of the form {label: COHP}.

                                                                              Type:
                                                                              @@ -2317,7 +2317,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -orb_res_cohp[source]
                                                                              +orb_res_cohp[source]

                                                                              Orbital-resolved COHPs.

                                                                              Type:
                                                                              @@ -2350,20 +2350,20 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -as_dict() → dict[str, Any][source]
                                                                              +as_dict() → dict[str, Any][source]

                                                                              JSON-serializable dict representation of CompleteCohp.

                                                                              -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                              +classmethod from_dict(dct: dict[str, Any]) → Self[source]

                                                                              Get CompleteCohp object from a dict representation.

                                                                              TODO: Clean this up.

                                                                              -classmethod from_file(fmt: Literal['LMTO', 'LOBSTER'], filename: PathLike | None = None, structure_file: PathLike | None = None, are_coops: bool = False, are_cobis: bool = False, are_multi_center_cobis: bool = False) → Self[source]
                                                                              +classmethod from_file(fmt: Literal['LMTO', 'LOBSTER'], filename: PathLike | None = None, structure_file: PathLike | None = None, are_coops: bool = False, are_cobis: bool = False, are_multi_center_cobis: bool = False) → Self[source]

                                                                              Create CompleteCohp from an output file of a COHP calculation.

                                                                              Parameters:
                                                                              @@ -2389,7 +2389,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -get_cohp_by_label(label: str, summed_spin_channels: bool = False) → Cohp[source]
                                                                              +get_cohp_by_label(label: str, summed_spin_channels: bool = False) → Cohp[source]

                                                                              Get specific Cohp by the label, to simplify plotting.

                                                                              Parameters:
                                                                              @@ -2406,7 +2406,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -get_orbital_resolved_cohp(label: str, orbitals: str | list[tuple[str, Orbital]] | tuple[tuple[str, Orbital], ...], summed_spin_channels: bool = False) → Cohp | None[source]
                                                                              +get_orbital_resolved_cohp(label: str, orbitals: str | list[tuple[str, Orbital]] | tuple[tuple[str, Orbital], ...], summed_spin_channels: bool = False) → Cohp | None[source]

                                                                              Get orbital-resolved COHP.

                                                                              Parameters:
                                                                              @@ -2435,7 +2435,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -get_summed_cohp_by_label_and_orbital_list(label_list: list[str], orbital_list: list[str], divisor: float = 1, summed_spin_channels: bool = False) → Cohp[source]
                                                                              +get_summed_cohp_by_label_and_orbital_list(label_list: list[str], orbital_list: list[str], divisor: float = 1, summed_spin_channels: bool = False) → Cohp[source]

                                                                              Get a Cohp object that includes a summed COHP divided by divisor.

                                                                              Parameters:
                                                                              @@ -2455,7 +2455,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -get_summed_cohp_by_label_list(label_list: list[str], divisor: float = 1, summed_spin_channels: bool = False) → Cohp[source]
                                                                              +get_summed_cohp_by_label_list(label_list: list[str], divisor: float = 1, summed_spin_channels: bool = False) → Cohp[source]

                                                                              Get a Cohp object that includes a summed COHP divided by divisor.

                                                                              Parameters:
                                                                              @@ -2475,12 +2475,12 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -class IcohpCollection(list_labels: list[str], list_atom1: list[str], list_atom2: list[str], list_length: list[float], list_translation: list[Vector3D], list_num: list[int], list_icohp: list[dict[Spin, float]], is_spin_polarized: bool, list_orb_icohp: list[dict[str, dict[Literal['icohp', 'orbitals'], Any]]] | None = None, are_coops: bool = False, are_cobis: bool = False)[source]
                                                                              +class IcohpCollection(list_labels: list[str], list_atom1: list[str], list_atom2: list[str], list_length: list[float], list_translation: list[Vector3D], list_num: list[int], list_icohp: list[dict[Spin, float]], is_spin_polarized: bool, list_orb_icohp: list[dict[str, dict[Literal['icohp', 'orbitals'], Any]]] | None = None, are_coops: bool = False, are_cobis: bool = False)[source]

                                                                              Bases: MSONable

                                                                              Collection of IcohpValues.

                                                                              -are_coops[source]
                                                                              +are_coops[source]

                                                                              Whether these are ICOOPs.

                                                                              Type:
                                                                              @@ -2491,7 +2491,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -are_cobis[source]
                                                                              +are_cobis[source]

                                                                              Whether these are ICOOPs.

                                                                              Type:
                                                                              @@ -2502,7 +2502,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -is_spin_polarized[source]
                                                                              +is_spin_polarized[source]

                                                                              Whether the calculation is spin polarized.

                                                                              Type:
                                                                              @@ -2532,19 +2532,19 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -property are_cobis: bool[source]
                                                                              +property are_cobis: bool[source]

                                                                              Whether this is COBI.

                                                                              -property are_coops: bool[source]
                                                                              +property are_coops: bool[source]

                                                                              Whether this is COOP.

                                                                              -extremum_icohpvalue(summed_spin_channels: bool = True, spin: Spin = Spin.up) → float[source]
                                                                              +extremum_icohpvalue(summed_spin_channels: bool = True, spin: Spin = Spin.up) → float[source]

                                                                              Get ICOHP/ICOOP of the strongest bond.

                                                                              Parameters:
                                                                              @@ -2563,7 +2563,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -get_icohp_by_label(label: str, summed_spin_channels: bool = True, spin: Spin = Spin.up, orbitals: str | tuple[Orbital, Orbital] | None = None) → float[source]
                                                                              +get_icohp_by_label(label: str, summed_spin_channels: bool = True, spin: Spin = Spin.up, orbitals: str | tuple[Orbital, Orbital] | None = None) → float[source]

                                                                              Get an ICOHP value for a certain bond indicated by the label.

                                                                              Parameters:
                                                                              @@ -2588,7 +2588,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -get_icohp_dict_by_bondlengths(minbondlength: float = 0.0, maxbondlength: float = 8.0) → dict[str, IcohpValue][source]
                                                                              +get_icohp_dict_by_bondlengths(minbondlength: float = 0.0, maxbondlength: float = 8.0) → dict[str, IcohpValue][source]

                                                                              Get IcohpValues within certain bond length range.

                                                                              Parameters:
                                                                              @@ -2608,7 +2608,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -get_icohp_dict_of_site(site: int, minsummedicohp: float | None = None, maxsummedicohp: float | None = None, minbondlength: float = 0.0, maxbondlength: float = 8.0, only_bonds_to: list[str] | None = None) → dict[str, IcohpValue][source]
                                                                              +get_icohp_dict_of_site(site: int, minsummedicohp: float | None = None, maxsummedicohp: float | None = None, minbondlength: float = 0.0, maxbondlength: float = 8.0, only_bonds_to: list[str] | None = None) → dict[str, IcohpValue][source]

                                                                              Get IcohpValues for a certain site.

                                                                              Parameters:
                                                                              @@ -2632,7 +2632,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -get_summed_icohp_by_label_list(label_list: list[str], divisor: float = 1.0, summed_spin_channels: bool = True, spin: Spin = Spin.up) → float[source]
                                                                              +get_summed_icohp_by_label_list(label_list: list[str], divisor: float = 1.0, summed_spin_channels: bool = True, spin: Spin = Spin.up) → float[source]

                                                                              Get the sum of ICOHP values.

                                                                              Parameters:
                                                                              @@ -2657,7 +2657,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -property is_spin_polarized: bool[source]
                                                                              +property is_spin_polarized: bool[source]

                                                                              Whether this is spin polarized.

                                                                              @@ -2665,12 +2665,12 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -class IcohpValue(label: str, atom1: str, atom2: str, length: float, translation: Vector3D, num: int, icohp: dict[Spin, float], are_coops: bool = False, are_cobis: bool = False, orbitals: dict[str, dict[Literal['icohp', 'orbitals'], Any]] | None = None)[source]
                                                                              +class IcohpValue(label: str, atom1: str, atom2: str, length: float, translation: Vector3D, num: int, icohp: dict[Spin, float], are_coops: bool = False, are_cobis: bool = False, orbitals: dict[str, dict[Literal['icohp', 'orbitals'], Any]] | None = None)[source]

                                                                              Bases: MSONable

                                                                              Information for an ICOHP or ICOOP value.

                                                                              -energies[source]
                                                                              +energies[source]

                                                                              Energy values for the COHP/ICOHP/COOP/ICOOP.

                                                                              Type:
                                                                              @@ -2681,7 +2681,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -densities[source]
                                                                              +densities[source]

                                                                              Density of states for the COHP/ICOHP/COOP/ICOOP.

                                                                              Type:
                                                                              @@ -2692,7 +2692,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -energies_are_cartesian[source]
                                                                              +energies_are_cartesian[source]

                                                                              Whether the energies are cartesian.

                                                                              Type:
                                                                              @@ -2703,7 +2703,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -are_coops[source]
                                                                              +are_coops[source]

                                                                              Whether the object is COOP/ICOOP.

                                                                              Type:
                                                                              @@ -2714,7 +2714,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -are_cobis[source]
                                                                              +are_cobis[source]

                                                                              Whether the object is COBIS/ICOBIS.

                                                                              Type:
                                                                              @@ -2725,7 +2725,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -icohp[source]
                                                                              +icohp[source]

                                                                              The ICOHP/COHP values, whose keys are Spin.up and Spin.down.

                                                                              Type:
                                                                              @@ -2736,7 +2736,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -summed_icohp[source]
                                                                              +summed_icohp[source]

                                                                              The summed ICOHP/COHP values.

                                                                              Type:
                                                                              @@ -2747,7 +2747,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -num_bonds[source]
                                                                              +num_bonds[source]

                                                                              The number of bonds used for the average COHP (for LOBSTER versions <3.0).

                                                                              Type:
                                                                              @@ -2784,7 +2784,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -property are_cobis: bool[source]
                                                                              +property are_cobis: bool[source]

                                                                              Whether these are ICOBIs.

                                                                              Returns:
                                                                              @@ -2795,7 +2795,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -property are_coops: bool[source]
                                                                              +property are_coops: bool[source]

                                                                              Whether these are ICOOPs.

                                                                              Returns:
                                                                              @@ -2806,7 +2806,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -property icohp: dict[Spin, float][source]
                                                                              +property icohp: dict[Spin, float][source]

                                                                              Dict with ICOHPs for spin up and spin down.

                                                                              Returns:
                                                                              @@ -2820,7 +2820,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -icohpvalue(spin: Spin = Spin.up) → float[source]
                                                                              +icohpvalue(spin: Spin = Spin.up) → float[source]
                                                                              Parameters:

                                                                              spin – Spin.up or Spin.down.

                                                                              @@ -2836,7 +2836,7 @@

                                                                              pymatgen.electronic_structure.boltztrap2 module
                                                                              -icohpvalue_orbital(orbitals: tuple[Orbital, Orbital] | str, spin: Spin = Spin.up) → float[source]
                                                                              +icohpvalue_orbital(orbitals: tuple[Orbital, Orbital] | str, spin: Spin = Spin.up) → float[source]
                                                                              Parameters:
                                                                                @@ -2855,7 +2855,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -property is_spin_polarized: bool[source]
                                                                                +property is_spin_polarized: bool[source]

                                                                                Whether this is a spin polarized calculation.

                                                                                Returns:
                                                                                @@ -2866,7 +2866,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -property num_bonds: int[source]
                                                                                +property num_bonds: int[source]

                                                                                The number of bonds for which the ICOHP value is an average.

                                                                                Returns:
                                                                                @@ -2877,7 +2877,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -property summed_icohp: float[source]
                                                                                +property summed_icohp: float[source]

                                                                                Summed ICOHPs of both spin channels if spin polarized.

                                                                                Returns:
                                                                                @@ -2891,7 +2891,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -property summed_orbital_icohp: dict[str, float][source]
                                                                                +property summed_orbital_icohp: dict[str, float][source]

                                                                                Summed orbital-resolved ICOHPs of both spin channels if spin-polarized.

                                                                                Returns:
                                                                                @@ -2907,7 +2907,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_integrated_cohp_in_energy_range(cohp: CompleteCohp, label: str, orbital: str | None = None, energy_range: float | tuple[float, float] | None = None, relative_E_Fermi: bool = True, summed_spin_channels: bool = True) → float | dict[Spin, float][source]
                                                                                +get_integrated_cohp_in_energy_range(cohp: CompleteCohp, label: str, orbital: str | None = None, energy_range: float | tuple[float, float] | None = None, relative_E_Fermi: bool = True, summed_spin_channels: bool = True) → float | dict[Spin, float][source]

                                                                                Integrate CompleteCohps which include data of integrated COHPs (ICOHPs).

                                                                                Parameters:
                                                                                @@ -2943,7 +2943,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class Magmom(moment: MagMomentLike, saxis: Vector3D = (0, 0, 1))[source]
                                                                                +class Magmom(moment: MagMomentLike, saxis: Vector3D = (0, 0, 1))[source]

                                                                                Bases: MSONable

                                                                                In active development. Use with caution, feedback is appreciated.

                                                                                Class to handle magnetic moments. Define the magnetic moment of a @@ -3001,7 +3001,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -static are_collinear(magmoms: Sequence[MagMomentLike]) → bool[source]
                                                                                +static are_collinear(magmoms: Sequence[MagMomentLike]) → bool[source]

                                                                                Check if a list of magnetic moments are collinear with each other.

                                                                                Parameters:
                                                                                @@ -3015,7 +3015,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -classmethod from_global_moment_and_saxis(global_moment: MagMomentLike, saxis: Vector3D) → Self[source]
                                                                                +classmethod from_global_moment_and_saxis(global_moment: MagMomentLike, saxis: Vector3D) → Self[source]

                                                                                Initialize Magmom from a given global magnetic moment, i.e. magnetic moment with saxis=(0, 0, 1), and provided saxis.

                                                                                Method is useful if you do not know the components of your @@ -3032,7 +3032,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -classmethod from_moment_relative_to_crystal_axes(moment: Vector3D, lattice: Lattice) → Self[source]
                                                                                +classmethod from_moment_relative_to_crystal_axes(moment: Vector3D, lattice: Lattice) → Self[source]

                                                                                Obtain a Magmom object from a magnetic moment provided relative to crystal axes.

                                                                                Used for obtaining moments from magCIF file.

                                                                                @@ -3051,7 +3051,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_00t_magmom_with_xyz_saxis() → Self[source]
                                                                                +get_00t_magmom_with_xyz_saxis() → Self[source]

                                                                                For internal implementation reasons, the non-collinear calculations in VASP prefer the following.

                                                                                @@ -3083,7 +3083,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -static get_consistent_set_and_saxis(magmoms: Sequence[MagMomentLike], saxis: Vector3D | None = None) → tuple[list[Magmom], NDArray][source]
                                                                                +static get_consistent_set_and_saxis(magmoms: Sequence[MagMomentLike], saxis: Vector3D | None = None) → tuple[list[Magmom], NDArray][source]

                                                                                Ensure magmoms use the same spin axis.

                                                                                Parameters:
                                                                                @@ -3103,7 +3103,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_moment(saxis: Vector3D = (0, 0, 1)) → NDArray[source]
                                                                                +get_moment(saxis: Vector3D = (0, 0, 1)) → NDArray[source]

                                                                                Get magnetic moment relative to a given spin quantization axis. If no axis is provided, moment will be given relative to the Magmom’s internal spin quantization axis, i.e. equivalent to @@ -3120,7 +3120,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_moment_relative_to_crystal_axes(lattice: Lattice) → Vector3D[source]
                                                                                +get_moment_relative_to_crystal_axes(lattice: Lattice) → Vector3D[source]

                                                                                If scalar magmoms, moments will be given arbitrarily along z.

                                                                                Used for writing moments to magCIF file.

                                                                                @@ -3135,7 +3135,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -static get_suggested_saxis(magmoms: Sequence[MagMomentLike]) → NDArray[source]
                                                                                +static get_suggested_saxis(magmoms: Sequence[MagMomentLike]) → NDArray[source]

                                                                                Get a suggested spin axis for magmoms, taking the largest magnetic moment as the reference. For calculations with collinear spins, this would give a sensible saxis for a NCL calculation.

                                                                                @@ -3151,7 +3151,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_xyz_magmom_with_001_saxis() → Self[source]
                                                                                +get_xyz_magmom_with_001_saxis() → Self[source]

                                                                                Get a Magmom in the default setting of saxis = (0, 0, 1) and the magnetic moment rotated as required.

                                                                                @@ -3163,14 +3163,14 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -property global_moment: NDArray[source]
                                                                                +property global_moment: NDArray[source]

                                                                                The magnetic moment defined in an arbitrary global reference frame, as a np.array of length 3.

                                                                                -static have_consistent_saxis(magmoms: Sequence[MagMomentLike]) → bool[source]
                                                                                +static have_consistent_saxis(magmoms: Sequence[MagMomentLike]) → bool[source]

                                                                                Check whether all Magmoms have a consistent spin quantization axis.

                                                                                To write MAGMOM tags to a VASP INCAR, a consistent global SAXIS value for all magmoms has to be used.

                                                                                @@ -3190,7 +3190,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -property projection: float[source]
                                                                                +property projection: float[source]

                                                                                Project moment along spin quantization axis.

                                                                                Useful for obtaining collinear approximation for slightly non-collinear magmoms.

                                                                                @@ -3207,138 +3207,138 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class Orbital(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                +class Orbital(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                Bases: Enum

                                                                                Enum type for specific orbitals. The indices are the order in which the orbitals are reported in VASP and has no special meaning.

                                                                                -dx2 = 8[source]
                                                                                +dx2 = 8[source]
                                                                                -dxy = 4[source]
                                                                                +dxy = 4[source]
                                                                                -dxz = 7[source]
                                                                                +dxz = 7[source]
                                                                                -dyz = 5[source]
                                                                                +dyz = 5[source]
                                                                                -dz2 = 6[source]
                                                                                +dz2 = 6[source]
                                                                                -f0 = 12[source]
                                                                                +f0 = 12[source]
                                                                                -f1 = 13[source]
                                                                                +f1 = 13[source]
                                                                                -f2 = 14[source]
                                                                                +f2 = 14[source]
                                                                                -f3 = 15[source]
                                                                                +f3 = 15[source]
                                                                                -f_1 = 11[source]
                                                                                +f_1 = 11[source]
                                                                                -f_2 = 10[source]
                                                                                +f_2 = 10[source]
                                                                                -f_3 = 9[source]
                                                                                +f_3 = 9[source]
                                                                                -property orbital_type: OrbitalType[source]
                                                                                +property orbital_type: OrbitalType[source]

                                                                                OrbitalType of an orbital.

                                                                                -px = 3[source]
                                                                                +px = 3[source]
                                                                                -py = 1[source]
                                                                                +py = 1[source]
                                                                                -pz = 2[source]
                                                                                +pz = 2[source]
                                                                                -s = 0[source]
                                                                                +s = 0[source]

                                                                                -class OrbitalType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                +class OrbitalType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                Bases: Enum

                                                                                Enum type for orbital type. Indices are the azimuthal quantum number l.

                                                                                -d = 2[source]
                                                                                +d = 2[source]
                                                                                -f = 3[source]
                                                                                +f = 3[source]
                                                                                -p = 1[source]
                                                                                +p = 1[source]
                                                                                -s = 0[source]
                                                                                +s = 0[source]
                                                                                -class Spin(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                +class Spin(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                Bases: Enum

                                                                                Enum type for Spin. Only up and down. Usage: Spin.up, Spin.down.

                                                                                -down = -1[source]
                                                                                +down = -1[source]
                                                                                -up = 1[source]
                                                                                +up = 1[source]
                                                                                @@ -3349,14 +3349,14 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class CompleteDos(structure: Structure, total_dos: Dos, pdoss: dict[PeriodicSite, dict[Orbital, dict[Spin, NDArray]]], normalize: bool = False)[source]
                                                                                +class CompleteDos(structure: Structure, total_dos: Dos, pdoss: dict[PeriodicSite, dict[Orbital, dict[Spin, NDArray]]], normalize: bool = False)[source]

                                                                                Bases: Dos

                                                                                Define total DOS, and projected DOS (PDOS).

                                                                                Mainly used by pymatgen.io.vasp.Vasprun to create a complete DOS from a vasprun.xml file. You are unlikely to generate this object manually.

                                                                                -structure[source]
                                                                                +structure[source]

                                                                                Structure associated with the CompleteDos.

                                                                                Type:
                                                                                @@ -3367,7 +3367,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -pdos[source]
                                                                                +pdos[source]

                                                                                PDOS.

                                                                                Type:
                                                                                @@ -3390,13 +3390,13 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -as_dict() → dict[str, Any][source]
                                                                                +as_dict() → dict[str, Any][source]

                                                                                JSON-serializable dict representation of CompleteDos.

                                                                                -static fp_to_dict(fp: DosFingerprint) → dict[str, NDArray][source]
                                                                                +static fp_to_dict(fp: DosFingerprint) → dict[str, NDArray][source]

                                                                                Convert a DOS FingerPrint into a dict.

                                                                                Parameters:
                                                                                @@ -3413,13 +3413,13 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Get CompleteDos object from dict representation.

                                                                                -get_band_center(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]
                                                                                +get_band_center(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]

                                                                                Compute the orbital-projected band center, defined as the first moment relative to the Fermi level as:

                                                                                @@ -3451,7 +3451,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_band_filling(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None) → float[source]
                                                                                +get_band_filling(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None) → float[source]

                                                                                Compute the orbital-projected band filling, defined as the zeroth moment up to the Fermi level.

                                                                                “elements” and “sites” cannot be used together.

                                                                                @@ -3475,7 +3475,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_band_kurtosis(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]
                                                                                +get_band_kurtosis(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]
                                                                                Get the orbital-projected kurtosis, defined as the fourth standardized moment

                                                                                int_{-inf}^{+inf} rho(E)*(E-E_center)^4 dE/int_{-inf}^{+inf} rho(E) dE) / @@ -3507,7 +3507,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_band_skewness(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]
                                                                                +get_band_skewness(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]
                                                                                Get the orbital-projected skewness, defined as the third standardized moment:

                                                                                int_{-inf}^{+inf} rho(E)*(E-E_center)^3 dE/int_{-inf}^{+inf} rho(E) dE) / @@ -3539,7 +3539,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_band_width(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]
                                                                                +get_band_width(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]

                                                                                Get the orbital-projected band width, defined as the square root of the second moment:

                                                                                @@ -3570,7 +3570,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_dos_fp(fp_type: str = 'summed_pdos', binning: bool = True, min_e: float | None = None, max_e: float | None = None, n_bins: int = 256, normalize: bool = True) → DosFingerprint[source]
                                                                                +get_dos_fp(fp_type: str = 'summed_pdos', binning: bool = True, min_e: float | None = None, max_e: float | None = None, n_bins: int = 256, normalize: bool = True) → DosFingerprint[source]

                                                                                Generate the DOS fingerprint.

                                                                                Based on the work of:

                                                                                F. Knoop, T. A. r Purcell, M. Scheffler, C. Carbogno, J. Open Source Softw. 2020, 5, 2671. @@ -3605,7 +3605,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -static get_dos_fp_similarity(fp1: DosFingerprint, fp2: DosFingerprint, col: int = 1, pt: int | Literal['All'] = 'All', normalize: bool = False, metric: Literal['tanimoto', 'wasserstein', 'cosine-sim'] = 'tanimoto') → float[source]
                                                                                +static get_dos_fp_similarity(fp1: DosFingerprint, fp2: DosFingerprint, col: int = 1, pt: int | Literal['All'] = 'All', normalize: bool = False, metric: Literal['tanimoto', 'wasserstein', 'cosine-sim'] = 'tanimoto') → float[source]

                                                                                Calculate the similarity index (dot product) of two DOS FingerPrints.

                                                                                Parameters:
                                                                                @@ -3636,7 +3636,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_element_dos() → dict[SpeciesLike, Dos][source]
                                                                                +get_element_dos() → dict[SpeciesLike, Dos][source]

                                                                                Get element projected DOS.

                                                                                Returns:
                                                                                @@ -3647,7 +3647,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_element_spd_dos(el: SpeciesLike) → dict[OrbitalType, Dos][source]
                                                                                +get_element_spd_dos(el: SpeciesLike) → dict[OrbitalType, Dos][source]

                                                                                Get element and orbital (spd) projected DOS.

                                                                                Parameters:
                                                                                @@ -3661,7 +3661,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_hilbert_transform(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None) → Dos[source]
                                                                                +get_hilbert_transform(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None) → Dos[source]

                                                                                Get the Hilbert transform of the orbital-projected DOS, often plotted for a Newns-Anderson analysis.

                                                                                “elements” and “sites” cannot be used together.

                                                                                @@ -3684,7 +3684,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_n_moment(n: int, band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None, center: bool = True) → float[source]
                                                                                +get_n_moment(n: int, band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None, center: bool = True) → float[source]

                                                                                Get the nth moment of the DOS centered around the orbital-projected band center, defined as:

                                                                                @@ -3714,13 +3714,13 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_normalized() → Self[source]
                                                                                +get_normalized() → Self[source]

                                                                                Get normalized CompleteDos.

                                                                                -get_site_dos(site: PeriodicSite) → Dos[source]
                                                                                +get_site_dos(site: PeriodicSite) → Dos[source]

                                                                                Get the total DOS for a site with all orbitals.

                                                                                Parameters:
                                                                                @@ -3737,7 +3737,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_site_orbital_dos(site: PeriodicSite, orbital: Orbital) → Dos[source]
                                                                                +get_site_orbital_dos(site: PeriodicSite, orbital: Orbital) → Dos[source]

                                                                                Get the Dos for a particular orbital of a particular site.

                                                                                Parameters:
                                                                                @@ -3757,7 +3757,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_site_spd_dos(site: PeriodicSite) → dict[OrbitalType, Dos][source]
                                                                                +get_site_spd_dos(site: PeriodicSite) → dict[OrbitalType, Dos][source]

                                                                                Get orbital projected DOS of a particular site.

                                                                                Parameters:
                                                                                @@ -3771,7 +3771,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_site_t2g_eg_resolved_dos(site: PeriodicSite) → dict[Literal['e_g', 't2g'], Dos][source]
                                                                                +get_site_t2g_eg_resolved_dos(site: PeriodicSite) → dict[Literal['e_g', 't2g'], Dos][source]

                                                                                Get the t2g/e_g projected DOS for a particular site.

                                                                                Parameters:
                                                                                @@ -3788,7 +3788,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_spd_dos() → dict[OrbitalType, Dos][source]
                                                                                +get_spd_dos() → dict[OrbitalType, Dos][source]

                                                                                Get orbital projected DOS.

                                                                                Returns:
                                                                                @@ -3799,7 +3799,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_upper_band_edge(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]
                                                                                +get_upper_band_edge(band: OrbitalType = OrbitalType.d, elements: list[SpeciesLike] | None = None, sites: list[PeriodicSite] | None = None, spin: Spin | None = None, erange: tuple[float, float] | None = None) → float[source]

                                                                                Get the orbital-projected upper band edge.

                                                                                The definition by Xin et al. Phys. Rev. B, 89, 115114 (2014) is used, which is the highest peak position of the Hilbert transform of @@ -3827,7 +3827,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -property spin_polarization: float | None[source]
                                                                                +property spin_polarization: float | None[source]

                                                                                Spin polarization at Fermi level.

                                                                                Examples

                                                                                See Sanvito et al., DOI: 10.1126/sciadv.1602241 for an example usage.

                                                                                @@ -3850,7 +3850,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class DOS(energies: Sequence[float], densities: NDArray, efermi: float)[source]
                                                                                +class DOS(energies: Sequence[float], densities: NDArray, efermi: float)[source]

                                                                                Bases: Spectrum

                                                                                (Work in progress) Replacement of basic DOS object.

                                                                                All other DOS objects are extended versions of this.

                                                                                @@ -3858,7 +3858,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -energies[source]
                                                                                +energies[source]

                                                                                Energies.

                                                                                Type:
                                                                                @@ -3869,7 +3869,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -densities[source]
                                                                                +densities[source]

                                                                                Spin densities, e.g. {Spin.up: DOS_up, Spin.down: DOS_down}.

                                                                                @@ -3881,7 +3881,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -efermi[source]
                                                                                +efermi[source]

                                                                                The Fermi level.

                                                                                Type:
                                                                                @@ -3903,18 +3903,20 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -XLABEL = 'Energy'[source]
                                                                                +XLABEL = 'Energy'[source]

                                                                                -YLABEL = 'Density'[source]
                                                                                +YLABEL = 'Density'[source]
                                                                                -get_cbm_vbm(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → tuple[float, float][source]
                                                                                -

                                                                                Expects a DOS object and finds the CBM and VBM eigenvalues.

                                                                                +get_cbm_vbm(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → tuple[float, float][source] +

                                                                                Expects a DOS object and finds the CBM and VBM eigenvalues, +using interpolation to determine the points at which the +DOS crosses the threshold tol.

                                                                                tol may need to be increased for systems with noise/disorder.

                                                                                Parameters:
                                                                                @@ -3938,7 +3940,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_gap(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → float[source]
                                                                                +get_gap(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → float[source]

                                                                                Expects a DOS object and finds the band gap, using the determined VBM and CBM eigenvalues.

                                                                                tol may need to be increased for systems with noise/disorder.

                                                                                @@ -3964,7 +3966,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_interpolated_gap(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → tuple[float, float, float][source]
                                                                                +get_interpolated_gap(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → tuple[float, float, float][source]

                                                                                Find the interpolated band gap.

                                                                                Parameters:
                                                                                @@ -3994,12 +3996,12 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class Dos(efermi: float, energies: Sequence[float], densities: dict[Spin, NDArray], norm_vol: float | None = None)[source]
                                                                                +class Dos(efermi: float, energies: Sequence[float], densities: dict[Spin, NDArray], norm_vol: float | None = None)[source]

                                                                                Bases: MSONable

                                                                                Basic DOS object. All other DOS objects are extended versions of this.

                                                                                -energies[source]
                                                                                +energies[source]

                                                                                Energies.

                                                                                Type:
                                                                                @@ -4010,7 +4012,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -densities[source]
                                                                                +densities[source]

                                                                                Spin densities, e.g. {Spin.up: DOS_up, Spin.down: DOS_down}.

                                                                                @@ -4022,7 +4024,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -efermi[source]
                                                                                +efermi[source]

                                                                                The Fermi level.

                                                                                Type:
                                                                                @@ -4046,20 +4048,22 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -as_dict() → dict[str, Any][source]
                                                                                +as_dict() → dict[str, Any][source]

                                                                                JSON-serializable dict representation of Dos.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Get Dos from a dict representation.

                                                                                -get_cbm_vbm(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → tuple[float, float][source]
                                                                                -

                                                                                Expects a DOS object and finds the CBM and VBM eigenvalues.

                                                                                +get_cbm_vbm(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → tuple[float, float][source] +

                                                                                Expects a DOS object and finds the CBM and VBM eigenvalues, +using interpolation to determine the points at which the +DOS crosses the threshold tol.

                                                                                tol may need to be increased for systems with noise/disorder.

                                                                                Parameters:
                                                                                @@ -4083,7 +4087,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_densities(spin: Spin | None = None) → None | NDArray[source]
                                                                                +get_densities(spin: Spin | None = None) → None | NDArray[source]

                                                                                Get the DOS for a particular spin.

                                                                                Parameters:
                                                                                @@ -4104,7 +4108,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_gap(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → float[source]
                                                                                +get_gap(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → float[source]

                                                                                Find the band gap.

                                                                                Parameters:
                                                                                @@ -4128,7 +4132,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_interpolated_gap(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → Tuple3Floats[source]
                                                                                +get_interpolated_gap(tol: float = 0.0001, abs_tol: bool = False, spin: Spin | None = None) → Tuple3Floats[source]

                                                                                Find the interpolated band gap.

                                                                                Parameters:
                                                                                @@ -4156,7 +4160,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_interpolated_value(energy: float) → dict[Spin, float][source]
                                                                                +get_interpolated_value(energy: float) → dict[Spin, float][source]

                                                                                Get interpolated density for a particular energy.

                                                                                Parameters:
                                                                                @@ -4173,7 +4177,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_smeared_densities(sigma: float) → dict[Spin, NDArray][source]
                                                                                +get_smeared_densities(sigma: float) → dict[Spin, NDArray][source]

                                                                                Get the the DOS with a Gaussian smearing.

                                                                                Parameters:
                                                                                @@ -4192,7 +4196,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class DosFingerprint(energies: np.ndarray, densities: np.ndarray, fp_type: str, n_bins: int, bin_width: float)[source]
                                                                                +class DosFingerprint(energies: np.ndarray, densities: np.ndarray, fp_type: str, n_bins: int, bin_width: float)[source]

                                                                                Bases: NamedTuple

                                                                                Represents a Density of States (DOS) fingerprint.

                                                                                This named tuple is used to store information related to the Density of States (DOS) @@ -4211,31 +4215,31 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -bin_width: float[source]
                                                                                +bin_width: float[source]

                                                                                Alias for field number 4

                                                                                -densities: ndarray[source]
                                                                                +densities: ndarray[source]

                                                                                Alias for field number 1

                                                                                -energies: ndarray[source]
                                                                                +energies: ndarray[source]

                                                                                Alias for field number 0

                                                                                -fp_type: str[source]
                                                                                +fp_type: str[source]

                                                                                Alias for field number 2

                                                                                -n_bins: int[source]
                                                                                +n_bins: int[source]

                                                                                Alias for field number 3

                                                                                @@ -4243,7 +4247,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class FermiDos(dos: Dos, structure: Structure | None = None, nelecs: float | None = None, bandgap: float | None = None)[source]
                                                                                +class FermiDos(dos: Dos, structure: Structure | None = None, nelecs: float | None = None, bandgap: float | None = None)[source]

                                                                                Bases: Dos, MSONable

                                                                                Relate the density of states, doping levels (i.e. carrier concentrations) and corresponding Fermi levels.

                                                                                @@ -4267,19 +4271,19 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -as_dict() → dict[str, Any][source]
                                                                                +as_dict() → dict[str, Any][source]

                                                                                JSON-serializable dict representation of FermiDos.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Get FermiDos object from a dict representation.

                                                                                -get_doping(fermi_level: float, temperature: float) → float[source]
                                                                                +get_doping(fermi_level: float, temperature: float) → float[source]

                                                                                Calculate the doping (majority carrier concentration) at a given Fermi level and temperature. A simple Left Riemann sum is used for integrating the density of states over energy & equilibrium Fermi-Dirac @@ -4308,7 +4312,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_fermi(concentration: float, temperature: float, rtol: float = 0.01, nstep: int = 50, step: float = 0.1, precision: int = 8) → float[source]
                                                                                +get_fermi(concentration: float, temperature: float, rtol: float = 0.01, nstep: int = 50, step: float = 0.1, precision: int = 8) → float[source]

                                                                                Find the Fermi level at which the doping concentration at the given temperature (T) is equal to concentration. An algorithm is used where the relative error is minimized by calculating the doping at a @@ -4343,7 +4347,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_fermi_interextrapolated(concentration: float, temperature: float, warn: bool = True, c_ref: float = 10000000000.0, **kwargs) → float[source]
                                                                                +get_fermi_interextrapolated(concentration: float, temperature: float, warn: bool = True, c_ref: float = 10000000000.0, **kwargs) → float[source]

                                                                                Similar to get_fermi method except that when it fails to converge, an interpolated or extrapolated Fermi level is returned, with the assumption that the Fermi level changes linearly with log(abs(concentration)), @@ -4374,7 +4378,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class LobsterCompleteDos(structure: Structure, total_dos: Dos, pdoss: dict[PeriodicSite, dict[Orbital, dict[Spin, NDArray]]], normalize: bool = False)[source]
                                                                                +class LobsterCompleteDos(structure: Structure, total_dos: Dos, pdoss: dict[PeriodicSite, dict[Orbital, dict[Spin, NDArray]]], normalize: bool = False)[source]

                                                                                Bases: CompleteDos

                                                                                Extended CompleteDos for LOBSTER.

                                                                                @@ -4391,13 +4395,13 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Get LobsterCompleteDos from a dict representation.

                                                                                -get_element_spd_dos(el: SpeciesLike) → dict[str, Dos][source]
                                                                                +get_element_spd_dos(el: SpeciesLike) → dict[str, Dos][source]

                                                                                Get element and s/p/d projected DOS.

                                                                                Parameters:
                                                                                @@ -4414,7 +4418,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_site_orbital_dos(site: PeriodicSite, orbital: str) → Dos[source]
                                                                                +get_site_orbital_dos(site: PeriodicSite, orbital: str) → Dos[source]

                                                                                Get the DOS for a particular orbital of a particular site.

                                                                                Parameters:
                                                                                @@ -4444,7 +4448,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_site_t2g_eg_resolved_dos(site: PeriodicSite) → dict[Literal['e_g', 't2g'], Dos][source]
                                                                                +get_site_t2g_eg_resolved_dos(site: PeriodicSite) → dict[Literal['e_g', 't2g'], Dos][source]

                                                                                Get the t2g/e_g projected DOS for a particular site.

                                                                                Parameters:
                                                                                @@ -4461,7 +4465,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_spd_dos() → dict[str, Dos][source]
                                                                                +get_spd_dos() → dict[str, Dos][source]

                                                                                Get orbital projected DOS.

                                                                                For example, if 3s and 4s are included in the basis of some element, they will be both summed in the orbital projected DOS.

                                                                                @@ -4479,7 +4483,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -add_densities(density1: dict[Spin, NDArray], density2: dict[Spin, NDArray]) → dict[Spin, NDArray][source]
                                                                                +add_densities(density1: dict[Spin, NDArray], density2: dict[Spin, NDArray]) → dict[Spin, NDArray][source]

                                                                                Sum two DOS along each spin channel.

                                                                                Parameters:
                                                                                @@ -4496,7 +4500,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -f0(E: float, fermi: float, T: float) → float[source]
                                                                                +f0(E: float, fermi: float, T: float) → float[source]

                                                                                Fermi-Dirac distribution function.

                                                                                Parameters:
                                                                                @@ -4521,7 +4525,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class BSDOSPlotter(bs_projection: Literal['elements'] | None = 'elements', dos_projection: str = 'elements', vb_energy_range: float = 4, cb_energy_range: float = 4, fixed_cb_energy: bool = False, egrid_interval: float = 1, font: str = 'Times New Roman', axis_fontsize: float = 20, tick_fontsize: float = 15, legend_fontsize: float = 14, bs_legend: str = 'best', dos_legend: str = 'best', rgb_legend: bool = True, fig_size: tuple[float, float] = (11, 8.5))[source]
                                                                                +class BSDOSPlotter(bs_projection: Literal['elements'] | None = 'elements', dos_projection: str = 'elements', vb_energy_range: float = 4, cb_energy_range: float = 4, fixed_cb_energy: bool = False, egrid_interval: float = 1, font: str = 'Times New Roman', axis_fontsize: float = 20, tick_fontsize: float = 15, legend_fontsize: float = 14, bs_legend: str = 'best', dos_legend: str = 'best', rgb_legend: bool = True, fig_size: tuple[float, float] = (11, 8.5))[source]

                                                                                Bases: object

                                                                                A joint, aligned band structure and density of states plot. Contributions from Jan Pohls as well as the online example from Germain Salvato-Vallverdu: @@ -4550,7 +4554,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_plot(bs: BandStructureSymmLine, dos: Dos | CompleteDos | None = None) → plt.Axes | tuple[plt.Axes, plt.Axes][source]
                                                                                +get_plot(bs: BandStructureSymmLine, dos: Dos | CompleteDos | None = None) → plt.Axes | tuple[plt.Axes, plt.Axes][source]

                                                                                Get a matplotlib plot object.

                                                                                Parameters:
                                                                                @@ -4574,7 +4578,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class BSPlotter(bs: BandStructureSymmLine)[source]
                                                                                +class BSPlotter(bs: BandStructureSymmLine)[source]

                                                                                Bases: object

                                                                                Plot or get data to facilitate the plotting of band structure.

                                                                                @@ -4584,13 +4588,13 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -add_bs(bs: BandStructureSymmLine | list[BandStructureSymmLine]) → None[source]
                                                                                +add_bs(bs: BandStructureSymmLine | list[BandStructureSymmLine]) → None[source]

                                                                                Add bands objects to the BSPlotter.

                                                                                -bs_plot_data(zero_to_efermi=True, bs=None, bs_ref=None, split_branches=True)[source]
                                                                                +bs_plot_data(zero_to_efermi=True, bs=None, bs_ref=None, split_branches=True)[source]

                                                                                Get the data nicely formatted for a plot.

                                                                                Parameters:
                                                                                @@ -4634,7 +4638,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_plot(zero_to_efermi=True, ylim=None, smooth=False, vbm_cbm_marker=False, smooth_tol=0, smooth_k=3, smooth_np=100, bs_labels=None)[source]
                                                                                +get_plot(zero_to_efermi=True, ylim=None, smooth=False, vbm_cbm_marker=False, smooth_tol=0, smooth_k=3, smooth_np=100, bs_labels=None)[source]

                                                                                Get a matplotlib object for the bandstructures plot. Multiple bandstructure objs are plotted together if they have the same high symm path.

                                                                                @@ -4662,7 +4666,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_ticks()[source]
                                                                                +get_ticks()[source]

                                                                                Get all ticks and labels for a band structure plot.

                                                                                Returns:
                                                                                @@ -4678,7 +4682,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_ticks_old()[source]
                                                                                +get_ticks_old()[source]

                                                                                Get all ticks and labels for a band structure plot.

                                                                                Returns:
                                                                                @@ -4694,7 +4698,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_brillouin()[source]
                                                                                +plot_brillouin()[source]

                                                                                Plot the Brillouin zone.

                                                                                Returns:
                                                                                @@ -4708,7 +4712,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_compare(other_plotter, legend=True) → Axes[source]
                                                                                +plot_compare(other_plotter, legend=True) → Axes[source]

                                                                                Plot two band structure for comparison. One is in red the other in blue (no difference in spins). The two band structures need to be defined on the same symmetry lines! and the distance between symmetry lines is @@ -4731,7 +4735,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -save_plot(filename: str, ylim=None, zero_to_efermi=True, smooth=False) → None[source]
                                                                                +save_plot(filename: str, ylim=None, zero_to_efermi=True, smooth=False) → None[source]

                                                                                Save matplotlib plot to a file.

                                                                                Parameters:
                                                                                @@ -4748,7 +4752,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -show(zero_to_efermi=True, ylim=None, smooth=False, smooth_tol=None) → None[source]
                                                                                +show(zero_to_efermi=True, ylim=None, smooth=False, smooth_tol=None) → None[source]

                                                                                Show the plot using matplotlib.

                                                                                Parameters:
                                                                                @@ -4770,7 +4774,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class BSPlotterProjected(bs: BandStructureSymmLine)[source]
                                                                                +class BSPlotterProjected(bs: BandStructureSymmLine)[source]

                                                                                Bases: BSPlotter

                                                                                Plot or get data to facilitate plotting of projected band structure along orbitals, elements or sites.

                                                                                @@ -4784,7 +4788,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_elt_projected_plots(zero_to_efermi: bool = True, ylim: tuple[float, float] | None = None, vbm_cbm_marker: bool = False, band_linewidth: float = 1.0) → Axes[source]
                                                                                +get_elt_projected_plots(zero_to_efermi: bool = True, ylim: tuple[float, float] | None = None, vbm_cbm_marker: bool = False, band_linewidth: float = 1.0) → Axes[source]

                                                                                Generate a plot with subplots for different elements.

                                                                                The blue and red colors are for spin up and spin down The size of the dot in the plot corresponds to the value @@ -4805,7 +4809,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_elt_projected_plots_color(zero_to_efermi: bool = True, elt_ordered: list | None = None, band_linewidth: float = 3) → Axes[source]
                                                                                +get_elt_projected_plots_color(zero_to_efermi: bool = True, elt_ordered: list | None = None, band_linewidth: float = 3) → Axes[source]

                                                                                Generate a pyplot plot where the band structure line color depends on the element of the band. where each element is associated with red, green or blue.

                                                                                @@ -4835,7 +4839,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_projected_plots_dots(dictio: dict[str, list], zero_to_efermi: bool = True, ylim: tuple[float, float] | None = None, vbm_cbm_marker: bool = False, band_linewidth: float = 1.0, marker_size: float = 15.0) → Axes[source]
                                                                                +get_projected_plots_dots(dictio: dict[str, list], zero_to_efermi: bool = True, ylim: tuple[float, float] | None = None, vbm_cbm_marker: bool = False, band_linewidth: float = 1.0, marker_size: float = 15.0) → Axes[source]

                                                                                Generate a plot with subplots for each element-orbital pair.

                                                                                The orbitals are named as in the FATBAND file, e.g. “2p” or “2p_x”.

                                                                                he blue and red colors are for spin up and spin down @@ -4864,7 +4868,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_projected_plots_dots_patom_pmorb(dictio, dictpa, sum_atoms=None, sum_morbs=None, zero_to_efermi=True, ylim=None, vbm_cbm_marker=False, selected_branches=None, w_h_size=(12, 8), num_column=None)[source]
                                                                                +get_projected_plots_dots_patom_pmorb(dictio, dictpa, sum_atoms=None, sum_morbs=None, zero_to_efermi=True, ylim=None, vbm_cbm_marker=False, selected_branches=None, w_h_size=(12, 8), num_column=None)[source]

                                                                                Return a plot composed of subplots for different atoms and orbitals (subshell orbitals such as ‘s’, ‘p’, ‘d’ and ‘f’ defined by azimuthal quantum numbers l = 0, 1, 2 and 3, respectively or individual orbitals like ‘px’, ‘py’ and ‘pz’ defined @@ -4939,7 +4943,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class BoltztrapPlotter(bz)[source]
                                                                                +class BoltztrapPlotter(bz)[source]

                                                                                Bases: object

                                                                                Plot Boltztrap data.

                                                                                @@ -4949,7 +4953,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_carriers(temp=300)[source]
                                                                                +plot_carriers(temp=300)[source]

                                                                                Plot the carrier concentration in function of Fermi level.

                                                                                Parameters:
                                                                                @@ -4963,7 +4967,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_complexity_factor_mu(temps=(300,), output='average', Lambda=0.5)[source]
                                                                                +plot_complexity_factor_mu(temps=(300,), output='average', Lambda=0.5)[source]

                                                                                Plot respect to the chemical potential of the Fermi surface complexity factor calculated as explained in Ref. Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor @@ -4989,7 +4993,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_conductivity_dop(temps='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]
                                                                                +plot_conductivity_dop(temps='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]

                                                                                Plot the conductivity in function of doping levels for different temperatures.

                                                                                @@ -5010,7 +5014,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_conductivity_mu(temp: float = 600, output: str = 'eig', relaxation_time: float = 1e-14, xlim: Sequence[float] | None = None)[source]
                                                                                +plot_conductivity_mu(temp: float = 600, output: str = 'eig', relaxation_time: float = 1e-14, xlim: Sequence[float] | None = None)[source]

                                                                                Plot the conductivity in function of Fermi level. Semi-log plot.

                                                                                Parameters:
                                                                                @@ -5030,7 +5034,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_conductivity_temp(doping='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]
                                                                                +plot_conductivity_temp(doping='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]

                                                                                Plot the conductivity in function of temperature for different doping levels.

                                                                                Parameters:
                                                                                @@ -5050,7 +5054,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_dos(sigma=0.05)[source]
                                                                                +plot_dos(sigma=0.05)[source]

                                                                                Plot dos.

                                                                                Parameters:
                                                                                @@ -5064,7 +5068,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_eff_mass_dop(temps='all', output: Literal['average', 'eigs'] = 'average')[source]
                                                                                +plot_eff_mass_dop(temps='all', output: Literal['average', 'eigs'] = 'average')[source]

                                                                                Plot the average effective mass in function of doping levels for different temperatures.

                                                                                @@ -5085,7 +5089,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_eff_mass_temp(doping='all', output: Literal['average', 'eigs'] = 'average')[source]
                                                                                +plot_eff_mass_temp(doping='all', output: Literal['average', 'eigs'] = 'average')[source]

                                                                                Plot the average effective mass in function of temperature for different doping levels.

                                                                                @@ -5105,7 +5109,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_hall_carriers(temp=300)[source]
                                                                                +plot_hall_carriers(temp=300)[source]

                                                                                Plot the Hall carrier concentration in function of Fermi level.

                                                                                Parameters:
                                                                                @@ -5119,7 +5123,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_power_factor_dop(temps='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]
                                                                                +plot_power_factor_dop(temps='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]

                                                                                Plot the Power Factor in function of doping levels for different temperatures.

                                                                                Parameters:
                                                                                @@ -5139,7 +5143,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_power_factor_mu(temp: float = 600, output: str = 'eig', relaxation_time: float = 1e-14, xlim: Sequence[float] | None = None)[source]
                                                                                +plot_power_factor_mu(temp: float = 600, output: str = 'eig', relaxation_time: float = 1e-14, xlim: Sequence[float] | None = None)[source]

                                                                                Plot the power factor in function of Fermi level. Semi-log plot.

                                                                                Parameters:
                                                                                @@ -5159,7 +5163,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_power_factor_temp(doping='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]
                                                                                +plot_power_factor_temp(doping='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]

                                                                                Plot the Power Factor in function of temperature for different doping levels.

                                                                                Parameters:
                                                                                @@ -5179,7 +5183,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_seebeck_dop(temps='all', output: Literal['average', 'eigs'] = 'average')[source]
                                                                                +plot_seebeck_dop(temps='all', output: Literal['average', 'eigs'] = 'average')[source]

                                                                                Plot the Seebeck in function of doping levels for different temperatures.

                                                                                Parameters:
                                                                                @@ -5198,7 +5202,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_seebeck_eff_mass_mu(temps=(300,), output='average', Lambda=0.5)[source]
                                                                                +plot_seebeck_eff_mass_mu(temps=(300,), output='average', Lambda=0.5)[source]

                                                                                Plot respect to the chemical potential of the Seebeck effective mass calculated as explained in Ref. Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor @@ -5224,7 +5228,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_seebeck_mu(temp: float = 600, output: str = 'eig', xlim: Sequence[float] | None = None)[source]
                                                                                +plot_seebeck_mu(temp: float = 600, output: str = 'eig', xlim: Sequence[float] | None = None)[source]

                                                                                Plot the seebeck coefficient in function of Fermi level.

                                                                                Parameters:
                                                                                @@ -5242,7 +5246,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_seebeck_temp(doping='all', output: Literal['average', 'eigs'] = 'average')[source]
                                                                                +plot_seebeck_temp(doping='all', output: Literal['average', 'eigs'] = 'average')[source]

                                                                                Plot the Seebeck coefficient in function of temperature for different doping levels.

                                                                                @@ -5262,7 +5266,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_zt_dop(temps='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]
                                                                                +plot_zt_dop(temps='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]

                                                                                Plot the figure of merit zT in function of doping levels for different temperatures.

                                                                                @@ -5283,7 +5287,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_zt_mu(temp: float = 600, output: str = 'eig', relaxation_time: float = 1e-14, xlim: Sequence[float] | None = None) → plt.Axes[source]
                                                                                +plot_zt_mu(temp: float = 600, output: str = 'eig', relaxation_time: float = 1e-14, xlim: Sequence[float] | None = None) → plt.Axes[source]

                                                                                Plot the ZT as function of Fermi level.

                                                                                Parameters:
                                                                                @@ -5306,7 +5310,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_zt_temp(doping='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]
                                                                                +plot_zt_temp(doping='all', output: Literal['average', 'eigs'] = 'average', relaxation_time=1e-14)[source]

                                                                                Plot the figure of merit zT in function of temperature for different doping levels.

                                                                                Parameters:
                                                                                @@ -5331,7 +5335,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class CohpPlotter(zero_at_efermi=True, are_coops=False, are_cobis=False)[source]
                                                                                +class CohpPlotter(zero_at_efermi=True, are_coops=False, are_cobis=False)[source]

                                                                                Bases: object

                                                                                Plot crystal orbital Hamilton populations (COHPs) or crystal orbital overlap populations (COOPs). It is modeled after the DosPlotter object.

                                                                                @@ -5349,7 +5353,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -add_cohp(label, cohp) → None[source]
                                                                                +add_cohp(label, cohp) → None[source]

                                                                                Add a COHP for plotting.

                                                                                Parameters:
                                                                                @@ -5363,7 +5367,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -add_cohp_dict(cohp_dict, key_sort_func=None) → None[source]
                                                                                +add_cohp_dict(cohp_dict, key_sort_func=None) → None[source]

                                                                                Add a dictionary of COHPs with an optional sorting function for the keys.

                                                                                @@ -5378,7 +5382,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_cohp_dict()[source]
                                                                                +get_cohp_dict()[source]

                                                                                Get the added COHPs as a json-serializable dict. Note that if you have specified smearing for the COHP plot, the populations returned will be the smeared and not the original populations.

                                                                                @@ -5395,7 +5399,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_plot(xlim=None, ylim=None, plot_negative=None, integrated=False, invert_axes=True)[source]
                                                                                +get_plot(xlim=None, ylim=None, plot_negative=None, integrated=False, invert_axes=True)[source]

                                                                                Get a matplotlib plot showing the COHP.

                                                                                Parameters:
                                                                                @@ -5421,7 +5425,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -save_plot(filename: str, xlim=None, ylim=None) → None[source]
                                                                                +save_plot(filename: str, xlim=None, ylim=None) → None[source]

                                                                                Save matplotlib plot to a file.

                                                                                Parameters:
                                                                                @@ -5438,7 +5442,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -show(xlim=None, ylim=None) → None[source]
                                                                                +show(xlim=None, ylim=None) → None[source]

                                                                                Show the plot using matplotlib.

                                                                                Parameters:
                                                                                @@ -5456,7 +5460,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -class DosPlotter(zero_at_efermi: bool = True, stack: bool = False, sigma: float | None = None)[source]
                                                                                +class DosPlotter(zero_at_efermi: bool = True, stack: bool = False, sigma: float | None = None)[source]

                                                                                Bases: object

                                                                                Plot DOS. The interface is extremely flexible given there are many different ways in which people want to view DOS. @@ -5485,7 +5489,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -add_dos(label: str, dos: Dos) → None[source]
                                                                                +add_dos(label: str, dos: Dos) → None[source]

                                                                                Add a DOS for plotting.

                                                                                Parameters:
                                                                                @@ -5499,7 +5503,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -add_dos_dict(dos_dict, key_sort_func=None) → None[source]
                                                                                +add_dos_dict(dos_dict, key_sort_func=None) → None[source]

                                                                                Add a dictionary of DOSs, with an optional sorting function for the keys.

                                                                                @@ -5514,7 +5518,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_dos_dict()[source]
                                                                                +get_dos_dict()[source]

                                                                                Get the added doses as a json-serializable dict. Note that if you have specified smearing for the DOS plot, the densities returned will be the smeared densities, not the original densities.

                                                                                @@ -5531,7 +5535,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -get_plot(xlim: tuple[float, float] | None = None, ylim: tuple[float, float] | None = None, invert_axes: bool = False, beta_dashed: bool = False) → Axes[source]
                                                                                +get_plot(xlim: tuple[float, float] | None = None, ylim: tuple[float, float] | None = None, invert_axes: bool = False, beta_dashed: bool = False) → Axes[source]

                                                                                Get a matplotlib plot showing the DOS.

                                                                                Parameters:
                                                                                @@ -5555,7 +5559,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -save_plot(filename: str, xlim=None, ylim=None, invert_axes=False, beta_dashed=False) → None[source]
                                                                                +save_plot(filename: str, xlim=None, ylim=None, invert_axes=False, beta_dashed=False) → None[source]

                                                                                Save matplotlib plot to a file.

                                                                                Parameters:
                                                                                @@ -5574,7 +5578,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -show(xlim=None, ylim=None, invert_axes=False, beta_dashed=False) → None[source]
                                                                                +show(xlim=None, ylim=None, invert_axes=False, beta_dashed=False) → None[source]

                                                                                Show the plot using matplotlib.

                                                                                Parameters:
                                                                                @@ -5594,7 +5598,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -fold_point(p, lattice, coords_are_cartesian=False)[source]
                                                                                +fold_point(p, lattice, coords_are_cartesian=False)[source]

                                                                                Folds a point with coordinates p inside the first Brillouin zone of the lattice.

                                                                                Parameters:
                                                                                @@ -5613,7 +5617,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_brillouin_zone(bz_lattice, lines=None, labels=None, kpoints=None, fold=False, coords_are_cartesian: bool = False, ax: Axes = None, **kwargs)[source]
                                                                                +plot_brillouin_zone(bz_lattice, lines=None, labels=None, kpoints=None, fold=False, coords_are_cartesian: bool = False, ax: Axes = None, **kwargs)[source]

                                                                                Plots a 3D representation of the Brillouin zone of the structure. Can add to the plot paths, labels and kpoints.

                                                                                @@ -5677,7 +5681,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_brillouin_zone_from_kpath(kpath, ax: Axes = None, **kwargs) → Axes[source]
                                                                                +plot_brillouin_zone_from_kpath(kpath, ax: Axes = None, **kwargs) → Axes[source]
                                                                                Get the plot (as a matplotlib object) of the symmetry line path in

                                                                                the Brillouin Zone.

                                                                                @@ -5739,7 +5743,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_ellipsoid(hessian, center, lattice=None, rescale=1.0, ax: Axes = None, coords_are_cartesian=False, arrows=False, **kwargs)[source]
                                                                                +plot_ellipsoid(hessian, center, lattice=None, rescale=1.0, ax: Axes = None, coords_are_cartesian=False, arrows=False, **kwargs)[source]

                                                                                Plots a 3D ellipsoid rappresenting the Hessian matrix in input. Useful to get a graphical visualization of the effective mass of a band in a single k-point.

                                                                                @@ -5772,7 +5776,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_fermi_surface(data, structure, cbm, energy_levels=None, multiple_figure=True, mlab_figure=None, kpoints_dict=None, colors=None, transparency_factor=None, labels_scale_factor=0.05, points_scale_factor=0.02, interactive=True)[source]
                                                                                +plot_fermi_surface(data, structure, cbm, energy_levels=None, multiple_figure=True, mlab_figure=None, kpoints_dict=None, colors=None, transparency_factor=None, labels_scale_factor=0.05, points_scale_factor=0.02, interactive=True)[source]

                                                                                Plot the Fermi surface at specific energy value using Boltztrap 1 FERMI mode.

                                                                                The easiest way to use this plotter is:

                                                                                @@ -5840,7 +5844,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_labels(labels, lattice=None, coords_are_cartesian=False, ax: Axes = None, **kwargs)[source]
                                                                                +plot_labels(labels, lattice=None, coords_are_cartesian=False, ax: Axes = None, **kwargs)[source]

                                                                                Add labels to a matplotlib Axes.

                                                                                Parameters:
                                                                                @@ -5863,7 +5867,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_lattice_vectors(lattice, ax: Axes = None, **kwargs)[source]
                                                                                +plot_lattice_vectors(lattice, ax: Axes = None, **kwargs)[source]

                                                                                Add the basis vectors of the lattice provided to a matplotlib Axes.

                                                                                Parameters:
                                                                                @@ -5882,7 +5886,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_path(line, lattice=None, coords_are_cartesian=False, ax: Axes = None, **kwargs)[source]
                                                                                +plot_path(line, lattice=None, coords_are_cartesian=False, ax: Axes = None, **kwargs)[source]

                                                                                Add a line passing through the coordinates listed in ‘line’ to a matplotlib Axes.

                                                                                Parameters:
                                                                                @@ -5905,7 +5909,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_points(points, lattice=None, coords_are_cartesian=False, fold=False, ax: Axes = None, **kwargs)[source]
                                                                                +plot_points(points, lattice=None, coords_are_cartesian=False, fold=False, ax: Axes = None, **kwargs)[source]

                                                                                Add Points to a matplotlib Axes.

                                                                                Parameters:
                                                                                @@ -5929,7 +5933,7 @@

                                                                                pymatgen.electronic_structure.boltztrap2 module
                                                                                -plot_wigner_seitz(lattice, ax: Axes = None, **kwargs)[source]
                                                                                +plot_wigner_seitz(lattice, ax: Axes = None, **kwargs)[source]

                                                                                Add the skeleton of the Wigner-Seitz cell of the lattice to a matplotlib Axes.

                                                                                Parameters:
                                                                                diff --git a/docs/pymatgen.entries.html b/docs/pymatgen.entries.html index 98f79a4d6b5..50b520097a6 100644 --- a/docs/pymatgen.entries.html +++ b/docs/pymatgen.entries.html @@ -1,25 +1,23 @@ + + - pymatgen.entries package — pymatgen 2025.1.23 documentation + pymatgen.entries package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                - 2025.1.23 -
                                                                                @@ -273,7 +268,7 @@ and PDEntry inherit from this class.

                                                                                -class Entry(composition: Composition | str | dict[str, float], energy: float)[source]
                                                                                +class Entry(composition: Composition | str | dict[str, float], energy: float)[source]

                                                                                Bases: MSONable, ABC

                                                                                A lightweight object containing the energy associated with a specific chemical composition. This base class is not @@ -292,49 +287,49 @@

                                                                                -as_dict() → dict[source]
                                                                                +as_dict() → dict[source]

                                                                                MSONable dict.

                                                                                -property composition: Composition[source]
                                                                                +property composition: Composition[source]

                                                                                The composition of the entry.

                                                                                -property elements: list[Element | Species | DummySpecies][source]
                                                                                +property elements: list[Element | Species | DummySpecies][source]

                                                                                The set of elements in the entry.

                                                                                -abstract property energy: float[source]
                                                                                +abstract property energy: float[source]

                                                                                The energy of the entry.

                                                                                -property energy_per_atom: float[source]
                                                                                +property energy_per_atom: float[source]

                                                                                The energy per atom of the entry.

                                                                                -property formula: str[source]
                                                                                +property formula: str[source]

                                                                                The formula of the entry.

                                                                                -property is_element: bool[source]
                                                                                +property is_element: bool[source]

                                                                                Whether composition of entry is an element.

                                                                                -normalize(mode: Literal['formula_unit', 'atom'] = 'formula_unit') → Entry[source]
                                                                                +normalize(mode: Literal['formula_unit', 'atom'] = 'formula_unit') → Entry[source]

                                                                                Normalize the entry’s composition and energy.

                                                                                Parameters:
                                                                                @@ -346,7 +341,7 @@
                                                                                -property reduced_formula: str[source]
                                                                                +property reduced_formula: str[source]

                                                                                The reduced formula of the entry.

                                                                                @@ -361,7 +356,7 @@

                                                                                Submodules
                                                                                -class AnionCorrection(**kwargs)[source]
                                                                                +class AnionCorrection(**kwargs)[source]

                                                                                Bases: Correction

                                                                                Correct anion energies to obtain the right formation energies. Note that this depends on calculations being run within the same input set.

                                                                                @@ -377,7 +372,7 @@

                                                                                Submodules
                                                                                -get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                +get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                Parameters:

                                                                                entry – A ComputedEntry/ComputedStructureEntry.

                                                                                @@ -395,7 +390,7 @@

                                                                                Submodules
                                                                                -class AqueousCorrection(**kwargs)[source]
                                                                                +class AqueousCorrection(**kwargs)[source]

                                                                                Bases: Correction

                                                                                This class implements aqueous phase compound corrections for elements and H2O.

                                                                                @@ -410,7 +405,7 @@

                                                                                Submodules
                                                                                -get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                +get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                Parameters:

                                                                                entry – A ComputedEntry/ComputedStructureEntry.

                                                                                @@ -428,14 +423,14 @@

                                                                                Submodules
                                                                                -class Compatibility[source]
                                                                                +class Compatibility[source]

                                                                                Bases: MSONable, ABC

                                                                                Abstract Compatibility class, not intended for direct use. Compatibility classes are used to correct the energies of an entry or a set of entries. All Compatibility classes must implement get_adjustments() method.

                                                                                -static explain(entry: ComputedEntry) → None[source]
                                                                                +static explain(entry: ComputedEntry) → None[source]

                                                                                Print an explanation of the energy adjustments applied by the Compatibility class. Inspired by the “explain” methods in many database methodologies.

                                                                                @@ -448,7 +443,7 @@

                                                                                Submodules
                                                                                -abstract get_adjustments(entry: ComputedEntry | ComputedStructureEntry) → list[EnergyAdjustment][source]
                                                                                +abstract get_adjustments(entry: ComputedEntry | ComputedStructureEntry) → list[EnergyAdjustment][source]

                                                                                Get the energy adjustments for a ComputedEntry.

                                                                                This method must generate a list of EnergyAdjustment objects of the appropriate type (constant, composition-based, or temperature-based) @@ -476,7 +471,7 @@

                                                                                Submodules
                                                                                -process_entries(entries: AnyComputedEntry | list[AnyComputedEntry], clean: bool = True, verbose: bool = False, inplace: bool = True, n_workers: int = 1, on_error: Literal['ignore', 'warn', 'raise'] = 'ignore') → list[AnyComputedEntry][source]
                                                                                +process_entries(entries: AnyComputedEntry | list[AnyComputedEntry], clean: bool = True, verbose: bool = False, inplace: bool = True, n_workers: int = 1, on_error: Literal['ignore', 'warn', 'raise'] = 'ignore') → list[AnyComputedEntry][source]

                                                                                Process a sequence of entries with the chosen Compatibility scheme.

                                                                                Warning: This method changes entries in place! All changes can be undone and original entries restored by setting entry.energy_adjustments = [].

                                                                                @@ -511,7 +506,7 @@

                                                                                Submodules
                                                                                -process_entry(entry: ComputedEntry, inplace: bool = True, **kwargs) → ComputedEntry | None[source]
                                                                                +process_entry(entry: ComputedEntry, inplace: bool = True, **kwargs) → ComputedEntry | None[source]

                                                                                Process a single entry with the chosen Corrections. Note that this method may change the original entry.

                                                                                @@ -532,7 +527,7 @@

                                                                                Submodules
                                                                                -exception CompatibilityError[source]
                                                                                +exception CompatibilityError[source]

                                                                                Bases: Exception

                                                                                Exception class for Compatibility. Raised by attempting correction on incompatible calculation.

                                                                                @@ -540,7 +535,7 @@

                                                                                Submodules
                                                                                -class Correction[source]
                                                                                +class Correction[source]

                                                                                Bases: ABC

                                                                                A Correction class is a pre-defined scheme for correction a computed entry based on the type and chemistry of the structure and the @@ -548,7 +543,7 @@

                                                                                Submodules
                                                                                -correct_entry(entry)[source]
                                                                                +correct_entry(entry)[source]

                                                                                Corrects a single entry.

                                                                                Parameters:
                                                                                @@ -565,7 +560,7 @@

                                                                                Submodules
                                                                                -abstract get_correction(entry: ComputedEntry | ComputedStructureEntry) → EnergyAdjustment[source]
                                                                                +abstract get_correction(entry: ComputedEntry | ComputedStructureEntry) → EnergyAdjustment[source]

                                                                                Get correction and uncertainty for a single entry.

                                                                                Parameters:
                                                                                @@ -584,7 +579,7 @@

                                                                                Submodules
                                                                                -class CorrectionsList(corrections: Sequence[Correction], run_types: list[Literal['GGA', 'GGA+U', 'PBE', 'PBE+U']] | None = None)[source]
                                                                                +class CorrectionsList(corrections: Sequence[Correction], run_types: list[Literal['GGA', 'GGA+U', 'PBE', 'PBE+U']] | None = None)[source]

                                                                                Bases: Compatibility

                                                                                The CorrectionsList class combines a list of corrections to be applied to an entry or a set of entries. Note that some of the Corrections have @@ -606,7 +601,7 @@

                                                                                Submodules
                                                                                -explain(entry: ComputedEntry) → None[source]
                                                                                +explain(entry: ComputedEntry) → None[source]

                                                                                Print an explanation of the corrections that are being applied for a given compatibility scheme. Inspired by the “explain” methods in many database methodologies.

                                                                                @@ -619,13 +614,13 @@

                                                                                Submodules
                                                                                -get_adjustments(entry: ComputedEntry | ComputedStructureEntry) → list[EnergyAdjustment][source]
                                                                                +get_adjustments(entry: ComputedEntry | ComputedStructureEntry) → list[EnergyAdjustment][source]

                                                                                Get the list of energy adjustments to be applied to an entry.

                                                                                -get_corrections_dict(entry: ComputedEntry | ComputedStructureEntry) → tuple[dict[str, float], dict[str, float]][source]
                                                                                +get_corrections_dict(entry: ComputedEntry | ComputedStructureEntry) → tuple[dict[str, float], dict[str, float]][source]

                                                                                Get the correction values and uncertainties applied to a particular entry.

                                                                                Parameters:
                                                                                @@ -646,7 +641,7 @@

                                                                                Submodules
                                                                                -get_explanation_dict(entry: ComputedEntry) → dict[str, Any][source]
                                                                                +get_explanation_dict(entry: ComputedEntry) → dict[str, Any][source]

                                                                                Explain the corrections applied for a given compatibility scheme. Inspired by the “explain” methods in many database methodologies.

                                                                                @@ -675,7 +670,7 @@

                                                                                Submodules
                                                                                -class GasCorrection(**kwargs)[source]
                                                                                +class GasCorrection(**kwargs)[source]

                                                                                Bases: Correction

                                                                                Correct gas energies to obtain the right formation energies. Note that this depends on calculations being run within the same input set. @@ -687,7 +682,7 @@

                                                                                Submodules
                                                                                -get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                +get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                Parameters:

                                                                                entry – A ComputedEntry/ComputedStructureEntry.

                                                                                @@ -705,7 +700,7 @@

                                                                                Submodules
                                                                                -class MITAqueousCompatibility(compat_type: Literal['GGA', 'Advanced'] = 'Advanced', correct_peroxide: bool = True, check_potcar_hash: bool = False)[source]
                                                                                +class MITAqueousCompatibility(compat_type: Literal['GGA', 'Advanced'] = 'Advanced', correct_peroxide: bool = True, check_potcar_hash: bool = False)[source]

                                                                                Bases: CorrectionsList

                                                                                This class implements the GGA/GGA+U mixing scheme, which allows mixing of entries. Note that this should only be used for VASP calculations using the @@ -731,7 +726,7 @@

                                                                                Submodules
                                                                                -class MITCompatibility(compat_type: Literal['GGA', 'Advanced'] = 'Advanced', correct_peroxide: bool = True, check_potcar_hash: bool = False)[source]
                                                                                +class MITCompatibility(compat_type: Literal['GGA', 'Advanced'] = 'Advanced', correct_peroxide: bool = True, check_potcar_hash: bool = False)[source]

                                                                                Bases: CorrectionsList

                                                                                This class implements the GGA/GGA+U mixing scheme, which allows mixing of entries. Note that this should only be used for VASP calculations using the @@ -757,7 +752,7 @@

                                                                                Submodules
                                                                                -class MaterialsProject2020Compatibility(**kwargs)[source]
                                                                                +class MaterialsProject2020Compatibility(**kwargs)[source]

                                                                                Bases: Compatibility

                                                                                This class implements the Materials Project 2020 energy correction scheme, which incorporates uncertainty quantification and allows for mixing of GGA and GGA+U entries @@ -830,7 +825,7 @@

                                                                                Submodules
                                                                                -get_adjustments(entry: ComputedEntry | ComputedStructureEntry) → list[EnergyAdjustment][source]
                                                                                +get_adjustments(entry: ComputedEntry | ComputedStructureEntry) → list[EnergyAdjustment][source]

                                                                                Get the energy adjustments for a ComputedEntry or ComputedStructureEntry.

                                                                                Energy corrections are implemented directly in this method instead of in separate AnionCorrection, GasCorrection, or UCorrection classes which @@ -855,7 +850,7 @@

                                                                                Submodules
                                                                                -class MaterialsProjectAqueousCompatibility(**kwargs)[source]
                                                                                +class MaterialsProjectAqueousCompatibility(**kwargs)[source]

                                                                                Bases: Compatibility

                                                                                This class implements the Aqueous energy referencing scheme for constructing Pourbaix diagrams from DFT energies, as described in Persson et al.

                                                                                @@ -906,7 +901,7 @@

                                                                                Submodules
                                                                                -get_adjustments(entry: ComputedEntry) → list[EnergyAdjustment][source]
                                                                                +get_adjustments(entry: ComputedEntry) → list[EnergyAdjustment][source]

                                                                                Get the corrections applied to a particular entry.

                                                                                Parameters:
                                                                                @@ -929,7 +924,7 @@

                                                                                Submodules
                                                                                -process_entries(entries: list[AnyComputedEntry], clean: bool = False, verbose: bool = False, inplace: bool = True, n_workers: int = 1, on_error: Literal['ignore', 'warn', 'raise'] = 'ignore') → list[AnyComputedEntry][source]
                                                                                +process_entries(entries: list[AnyComputedEntry], clean: bool = False, verbose: bool = False, inplace: bool = True, n_workers: int = 1, on_error: Literal['ignore', 'warn', 'raise'] = 'ignore') → list[AnyComputedEntry][source]

                                                                                Process a sequence of entries with the chosen Compatibility scheme.

                                                                                Parameters:
                                                                                @@ -964,7 +959,7 @@

                                                                                Submodules
                                                                                -class MaterialsProjectCompatibility(compat_type: Literal['GGA', 'Advanced'] = 'Advanced', correct_peroxide: bool = True, check_potcar_hash: bool = False)[source]
                                                                                +class MaterialsProjectCompatibility(compat_type: Literal['GGA', 'Advanced'] = 'Advanced', correct_peroxide: bool = True, check_potcar_hash: bool = False)[source]

                                                                                Bases: CorrectionsList

                                                                                This class implements the GGA/GGA+U mixing scheme, which allows mixing of entries. Note that this should only be used for VASP calculations using the @@ -990,7 +985,7 @@

                                                                                Submodules
                                                                                -class PotcarCorrection(input_set: type[VaspInputSet], check_potcar: bool = True, check_hash: bool = False)[source]
                                                                                +class PotcarCorrection(input_set: type[VaspInputSet], check_potcar: bool = True, check_hash: bool = False)[source]

                                                                                Bases: Correction

                                                                                Check that POTCARs are valid within a pre-defined input set. This ensures that calculations performed using different InputSets are not @@ -1017,7 +1012,7 @@

                                                                                Submodules
                                                                                -get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                +get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                Parameters:

                                                                                entry (AnyComputedEntry) – ComputedEntry or ComputedStructureEntry.

                                                                                @@ -1041,7 +1036,7 @@

                                                                                Submodules
                                                                                -class UCorrection(**kwargs)[source]
                                                                                +class UCorrection(**kwargs)[source]

                                                                                Bases: Correction

                                                                                This class implements the GGA/GGA+U mixing scheme, which allows mixing of entries. Entry.parameters must contain a “hubbards” key which is a dict @@ -1071,17 +1066,17 @@

                                                                                Submodules
                                                                                -common_peroxides = ('Li2O2', 'Na2O2', 'K2O2', 'Cs2O2', 'Rb2O2', 'BeO2', 'MgO2', 'CaO2', 'SrO2', 'BaO2')[source]
                                                                                +common_peroxides = ('Li2O2', 'Na2O2', 'K2O2', 'Cs2O2', 'Rb2O2', 'BeO2', 'MgO2', 'CaO2', 'SrO2', 'BaO2')[source]

                                                                                -common_superoxides = ('LiO2', 'NaO2', 'KO2', 'RbO2', 'CsO2')[source]
                                                                                +common_superoxides = ('LiO2', 'NaO2', 'KO2', 'RbO2', 'CsO2')[source]
                                                                                -get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                +get_correction(entry: ComputedEntry | ComputedStructureEntry) → ufloat[source]
                                                                                Parameters:

                                                                                entry – A ComputedEntry/ComputedStructureEntry.

                                                                                @@ -1097,14 +1092,14 @@

                                                                                Submodules
                                                                                -ozonides = ('LiO3', 'NaO3', 'KO3', 'NaO5')[source]
                                                                                +ozonides = ('LiO3', 'NaO3', 'KO3', 'NaO5')[source]

                                                                                -needs_u_correction(comp: CompositionLike, u_config: dict[str, dict[str, float]] = {'F': {'Co': -1.638, 'Cr': -1.999, 'Fe': -2.256, 'Mn': -1.668, 'Mo': -3.202, 'Ni': -2.541, 'V': -1.7, 'W': -4.438}, 'O': {'Co': -1.638, 'Cr': -1.999, 'Fe': -2.256, 'Mn': -1.668, 'Mo': -3.202, 'Ni': -2.541, 'V': -1.7, 'W': -4.438}}) → set[str][source]
                                                                                +needs_u_correction(comp: CompositionLike, u_config: dict[str, dict[str, float]] = {'F': {'Co': -1.638, 'Cr': -1.999, 'Fe': -2.256, 'Mn': -1.668, 'Mo': -3.202, 'Ni': -2.541, 'V': -1.7, 'W': -4.438}, 'O': {'Co': -1.638, 'Cr': -1.999, 'Fe': -2.256, 'Mn': -1.668, 'Mo': -3.202, 'Ni': -2.541, 'V': -1.7, 'W': -4.438}}) → set[str][source]

                                                                                Check if a composition is Hubbard U-corrected in the Materials Project 2020 GGA/GGA+U mixing scheme.

                                                                                @@ -1138,7 +1133,7 @@

                                                                                Submodules
                                                                                -class CompositionEnergyAdjustment(adj_per_atom, n_atoms, uncertainty_per_atom=nan, name='', cls=None, description='Composition-based energy adjustment')[source]
                                                                                +class CompositionEnergyAdjustment(adj_per_atom, n_atoms, uncertainty_per_atom=nan, name='', cls=None, description='Composition-based energy adjustment')[source]

                                                                                Bases: EnergyAdjustment

                                                                                An energy adjustment applied to a ComputedEntry based on the atomic composition. Used in various DFT energy correction schemes.

                                                                                @@ -1159,13 +1154,13 @@

                                                                                Submodules
                                                                                -property explain[source]
                                                                                +property explain[source]

                                                                                An explanation of how the energy adjustment is calculated.

                                                                                -normalize(factor: float) → None[source]
                                                                                +normalize(factor: float) → None[source]

                                                                                Normalize energy adjustment (in place), dividing value/uncertainty by a factor.

                                                                                @@ -1177,13 +1172,13 @@

                                                                                Submodules
                                                                                -property uncertainty[source]
                                                                                +property uncertainty[source]

                                                                                The value of the energy adjustment in eV.

                                                                                -property value[source]
                                                                                +property value[source]

                                                                                The value of the energy adjustment in eV.

                                                                                @@ -1191,7 +1186,7 @@

                                                                                Submodules
                                                                                -class ComputedEntry(composition: Composition | str | dict[str, float], energy: float, correction: float = 0.0, energy_adjustments: list | None = None, parameters: dict | None = None, data: dict | None = None, entry_id: str | None = None)[source]
                                                                                +class ComputedEntry(composition: Composition | str | dict[str, float], energy: float, correction: float = 0.0, energy_adjustments: list | None = None, parameters: dict | None = None, data: dict | None = None, entry_id: str | None = None)[source]

                                                                                Bases: Entry

                                                                                Lightweight Entry object for computed data. Contains facilities for applying corrections to the energy attribute and for storing @@ -1221,53 +1216,53 @@

                                                                                Submodules
                                                                                -as_dict() → dict[source]
                                                                                +as_dict() → dict[source]

                                                                                MSONable dict.

                                                                                -copy() → ComputedEntry[source]
                                                                                +copy() → ComputedEntry[source]

                                                                                Get a copy of the ComputedEntry.

                                                                                -property correction: float[source]
                                                                                +property correction: float[source]

                                                                                Returns: float: the total energy correction / adjustment applied to the entry in eV.

                                                                                -property correction_per_atom: float[source]
                                                                                +property correction_per_atom: float[source]

                                                                                Returns: float: the total energy correction / adjustment applied to the entry in eV/atom.

                                                                                -property correction_uncertainty: float[source]
                                                                                +property correction_uncertainty: float[source]

                                                                                Returns: float: the uncertainty of the energy adjustments applied to the entry in eV.

                                                                                -property correction_uncertainty_per_atom: float[source]
                                                                                +property correction_uncertainty_per_atom: float[source]

                                                                                Returns: float: the uncertainty of the energy adjustments applied to the entry in eV/atom.

                                                                                -property energy: float[source]
                                                                                +property energy: float[source]

                                                                                The corrected energy of the entry.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                                Parameters:

                                                                                dct (dict) – Dict representation.

                                                                                @@ -1280,7 +1275,7 @@

                                                                                Submodules
                                                                                -normalize(mode: Literal['formula_unit', 'atom'] = 'formula_unit') → ComputedEntry[source]
                                                                                +normalize(mode: Literal['formula_unit', 'atom'] = 'formula_unit') → ComputedEntry[source]

                                                                                Normalize the entry’s composition and energy.

                                                                                Parameters:
                                                                                @@ -1292,14 +1287,14 @@

                                                                                Submodules
                                                                                -property uncorrected_energy: float[source]
                                                                                +property uncorrected_energy: float[source]

                                                                                Returns: float: the uncorrected energy of the entry.

                                                                                -property uncorrected_energy_per_atom: float[source]
                                                                                +property uncorrected_energy_per_atom: float[source]

                                                                                Returns: float: the uncorrected energy of the entry, normalized by atoms in eV/atom.

                                                                                @@ -1308,7 +1303,7 @@

                                                                                Submodules
                                                                                -class ComputedStructureEntry(structure: Structure, energy: float, correction: float = 0.0, composition: Composition | str | dict[str, float] | None = None, energy_adjustments: list | None = None, parameters: dict | None = None, data: dict | None = None, entry_id: str | None = None)[source]
                                                                                +class ComputedStructureEntry(structure: Structure, energy: float, correction: float = 0.0, composition: Composition | str | dict[str, float] | None = None, energy_adjustments: list | None = None, parameters: dict | None = None, data: dict | None = None, entry_id: str | None = None)[source]

                                                                                Bases: ComputedEntry

                                                                                A heavier version of ComputedEntry which contains a structure as well. The structure is needed for some analyses.

                                                                                @@ -1338,19 +1333,19 @@

                                                                                Submodules
                                                                                -as_dict() → dict[source]
                                                                                +as_dict() → dict[source]

                                                                                MSONable dict.

                                                                                -copy() → ComputedStructureEntry[source]
                                                                                +copy() → ComputedStructureEntry[source]

                                                                                Get a copy of the ComputedStructureEntry.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                                Parameters:

                                                                                dct (dict) – Dict representation.

                                                                                @@ -1363,7 +1358,7 @@

                                                                                Submodules
                                                                                -normalize(mode: Literal['formula_unit', 'atom'] = 'formula_unit') → ComputedStructureEntry[source]
                                                                                +normalize(mode: Literal['formula_unit', 'atom'] = 'formula_unit') → ComputedStructureEntry[source]

                                                                                Normalize the entry’s composition and energy. The structure remains unchanged.

                                                                                Parameters:
                                                                                @@ -1375,7 +1370,7 @@

                                                                                Submodules
                                                                                -property structure: Structure[source]
                                                                                +property structure: Structure[source]

                                                                                The structure of the entry.

                                                                                @@ -1383,7 +1378,7 @@

                                                                                Submodules
                                                                                -class ConstantEnergyAdjustment(value, uncertainty=nan, name='Constant energy adjustment', cls=None, description='Constant energy adjustment')[source]
                                                                                +class ConstantEnergyAdjustment(value, uncertainty=nan, name='Constant energy adjustment', cls=None, description='Constant energy adjustment')[source]

                                                                                Bases: EnergyAdjustment

                                                                                A constant energy adjustment applied to a ComputedEntry. Useful in energy referencing schemes such as the Aqueous energy referencing scheme.

                                                                                @@ -1402,13 +1397,13 @@

                                                                                Submodules
                                                                                -property explain[source]
                                                                                +property explain[source]

                                                                                An explanation of how the energy adjustment is calculated.

                                                                                -normalize(factor: float) → None[source]
                                                                                +normalize(factor: float) → None[source]

                                                                                Normalize energy adjustment (in place), dividing value/uncertainty by a factor.

                                                                                @@ -1422,7 +1417,7 @@

                                                                                Submodules
                                                                                -class EnergyAdjustment(value, uncertainty=nan, name='Manual adjustment', cls=None, description='')[source]
                                                                                +class EnergyAdjustment(value, uncertainty=nan, name='Manual adjustment', cls=None, description='')[source]

                                                                                Bases: MSONable

                                                                                Lightweight class to contain information about an energy adjustment or energy correction.

                                                                                @@ -1440,13 +1435,13 @@

                                                                                Submodules
                                                                                -abstract property explain[source]
                                                                                +abstract property explain[source]

                                                                                Return an explanation of how the energy adjustment is calculated.

                                                                                -abstract normalize(factor)[source]
                                                                                +abstract normalize(factor)[source]

                                                                                Scale the value of the current energy adjustment by factor in-place.

                                                                                This method is utilized in ComputedEntry.normalize() to scale the energies to a formula unit basis (e.g. E_Fe6O9 = 3 x E_Fe2O3).

                                                                                @@ -1454,13 +1449,13 @@

                                                                                Submodules
                                                                                -property uncertainty[source]
                                                                                +property uncertainty[source]

                                                                                The uncertainty in the value of the energy adjustment in eV.

                                                                                -property value[source]
                                                                                +property value[source]

                                                                                The value of the energy correction in eV.

                                                                                @@ -1468,7 +1463,7 @@

                                                                                Submodules
                                                                                -class GibbsComputedStructureEntry(structure: Structure, formation_enthalpy_per_atom: float, temp: float = 300, gibbs_model: Literal['SISSO'] = 'SISSO', composition: Composition | None = None, correction: float = 0.0, energy_adjustments: list | None = None, parameters: dict | None = None, data: dict | None = None, entry_id: str | None = None)[source]
                                                                                +class GibbsComputedStructureEntry(structure: Structure, formation_enthalpy_per_atom: float, temp: float = 300, gibbs_model: Literal['SISSO'] = 'SISSO', composition: Composition | None = None, correction: float = 0.0, energy_adjustments: list | None = None, parameters: dict | None = None, data: dict | None = None, entry_id: str | None = None)[source]

                                                                                Bases: ComputedStructureEntry

                                                                                An extension to ComputedStructureEntry which includes the estimated Gibbs free energy of formation via a machine-learned model.

                                                                                @@ -1498,13 +1493,13 @@

                                                                                Submodules
                                                                                -as_dict() → dict[source]
                                                                                +as_dict() → dict[source]

                                                                                MSONable dict.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                                Parameters:

                                                                                dct (dict) – Dict representation.

                                                                                @@ -1517,7 +1512,7 @@

                                                                                Submodules
                                                                                -classmethod from_entries(entries, temp=300, gibbs_model='SISSO') → list[Self][source]
                                                                                +classmethod from_entries(entries, temp=300, gibbs_model='SISSO') → list[Self][source]

                                                                                Constructor method for initializing GibbsComputedStructureEntry objects from T = 0 K ComputedStructureEntry objects, as acquired from a thermochemical database e.g. The Materials Project.

                                                                                @@ -1546,7 +1541,7 @@

                                                                                Submodules
                                                                                -classmethod from_pd(pd, temp=300, gibbs_model='SISSO') → list[Self][source]
                                                                                +classmethod from_pd(pd, temp=300, gibbs_model='SISSO') → list[Self][source]

                                                                                Constructor method for initializing a list of GibbsComputedStructureEntry objects from an existing T = 0 K phase diagram composed of ComputedStructureEntry objects, as acquired from a thermochemical database; @@ -1576,7 +1571,7 @@

                                                                                Submodules
                                                                                -gf_sisso() → float[source]
                                                                                +gf_sisso() → float[source]

                                                                                Gibbs Free Energy of formation as calculated by SISSO descriptor from Bartel et al. (2018). Units: eV (not normalized).

                                                                                WARNING: This descriptor only applies to solids. The implementation here @@ -1604,7 +1599,7 @@

                                                                                Submodules
                                                                                -class ManualEnergyAdjustment(value)[source]
                                                                                +class ManualEnergyAdjustment(value)[source]

                                                                                Bases: ConstantEnergyAdjustment

                                                                                A manual energy adjustment applied to a ComputedEntry.

                                                                                @@ -1616,7 +1611,7 @@

                                                                                Submodules
                                                                                -class TemperatureEnergyAdjustment(adj_per_deg, temp, n_atoms, uncertainty_per_deg=nan, name='', cls=None, description='Temperature-based energy adjustment')[source]
                                                                                +class TemperatureEnergyAdjustment(adj_per_deg, temp, n_atoms, uncertainty_per_deg=nan, name='', cls=None, description='Temperature-based energy adjustment')[source]

                                                                                Bases: EnergyAdjustment

                                                                                An energy adjustment applied to a ComputedEntry based on the temperature. Used, for example, to add entropy to DFT energies.

                                                                                @@ -1638,13 +1633,13 @@

                                                                                Submodules
                                                                                -property explain[source]
                                                                                +property explain[source]

                                                                                An explanation of how the energy adjustment is calculated.

                                                                                -normalize(factor: float) → None[source]
                                                                                +normalize(factor: float) → None[source]

                                                                                Normalize energy adjustment (in place), dividing value/uncertainty by a factor.

                                                                                @@ -1656,13 +1651,13 @@

                                                                                Submodules
                                                                                -property uncertainty[source]
                                                                                +property uncertainty[source]

                                                                                The value of the energy adjustment in eV.

                                                                                -property value[source]
                                                                                +property value[source]

                                                                                The value of the energy correction in eV.

                                                                                @@ -1675,44 +1670,44 @@

                                                                                Submodules
                                                                                -class CorrectionCalculator(species: list[str] | None = None, max_error: float = 0.1, allow_unstable: float | bool = 0.1, exclude_polyanions: list[str] | None = None)[source]
                                                                                +class CorrectionCalculator(species: list[str] | None = None, max_error: float = 0.1, allow_unstable: float | bool = 0.1, exclude_polyanions: list[str] | None = None)[source]

                                                                                Bases: object

                                                                                A CorrectionCalculator contains experimental and computed entries which it uses to compute corrections.

                                                                                It graphs residual errors after applying the computed corrections and creates the MPCompatibility.yaml file the Correction classes use.

                                                                                -species[source]
                                                                                +species[source]

                                                                                list of species that corrections are being calculated for

                                                                                -exp_compounds[source]
                                                                                +exp_compounds[source]

                                                                                list of dictionaries which each contain a compound’s formula and experimental data

                                                                                -calc_compounds[source]
                                                                                +calc_compounds[source]

                                                                                dictionary of ComputedEntry objects

                                                                                -corrections[source]
                                                                                +corrections[source]

                                                                                list of corrections in same order as species list

                                                                                -corrections_std_error[source]
                                                                                +corrections_std_error[source]

                                                                                list of the variances of the corrections in same order as species list

                                                                                -corrections_dict[source]
                                                                                +corrections_dict[source]

                                                                                dictionary of format {‘species’: (value, uncertainty)} for easier correction lookup

                                                                                @@ -1735,7 +1730,7 @@

                                                                                Submodules
                                                                                -compute_corrections(exp_entries: list, calc_entries: dict) → dict[source]
                                                                                +compute_corrections(exp_entries: list, calc_entries: dict) → dict[source]

                                                                                Compute the corrections and fills in correction, corrections_std_error, and corrections_dict.

                                                                                Parameters:
                                                                                @@ -1759,7 +1754,7 @@

                                                                                Submodules
                                                                                -compute_from_files(exp_gz: str, comp_gz: str) → dict[source]
                                                                                +compute_from_files(exp_gz: str, comp_gz: str) → dict[source]
                                                                                Parameters:
                                                                                -graph_residual_error_per_species(specie: str) → Figure[source]
                                                                                +graph_residual_error_per_species(specie: str) → Figure[source]

                                                                                Graphs the residual errors for each compound that contains specie after applying computed corrections.

                                                                                Parameters:
                                                                                @@ -1796,7 +1791,7 @@

                                                                                Submodules
                                                                                -make_yaml(name: str = 'MP2020', dir: str | None = None) → None[source]
                                                                                +make_yaml(name: str = 'MP2020', dir: str | None = None) → None[source]

                                                                                Create the _name_Compatibility.yaml that stores corrections as well as _name_CompatibilityUncertainties.yaml for correction uncertainties.

                                                                                @@ -1820,7 +1815,7 @@

                                                                                Submodules
                                                                                -class EntrySet(entries: Iterable[PDEntry | ComputedEntry | ComputedStructureEntry])[source]
                                                                                +class EntrySet(entries: Iterable[PDEntry | ComputedEntry | ComputedStructureEntry])[source]

                                                                                Bases: MutableSet, MSONable

                                                                                A convenient container for manipulating entries. Allows for generating subsets, dumping into files, etc.

                                                                                @@ -1831,7 +1826,7 @@

                                                                                Submodules
                                                                                -add(element)[source]
                                                                                +add(element)[source]

                                                                                Add an entry.

                                                                                Parameters:
                                                                                @@ -1842,20 +1837,20 @@

                                                                                Submodules
                                                                                -as_dict() → dict[Literal['entries'], list[Entry]][source]
                                                                                +as_dict() → dict[Literal['entries'], list[Entry]][source]

                                                                                Get MSONable dict.

                                                                                -property chemsys: set[source]
                                                                                +property chemsys: set[source]

                                                                                Returns: set representing the chemical system, e.g. {“Li”, “Fe”, “P”, “O”}.

                                                                                -discard(element)[source]
                                                                                +discard(element)[source]

                                                                                Discard an entry.

                                                                                Parameters:
                                                                                @@ -1866,7 +1861,7 @@

                                                                                Submodules
                                                                                -classmethod from_csv(filename: str) → Self[source]
                                                                                +classmethod from_csv(filename: str) → Self[source]

                                                                                Imports PDEntries from a csv.

                                                                                Parameters:
                                                                                @@ -1880,7 +1875,7 @@

                                                                                Submodules
                                                                                -get_subset_in_chemsys(chemsys: list[str])[source]
                                                                                +get_subset_in_chemsys(chemsys: list[str])[source]

                                                                                Get an EntrySet containing only the set of entries belonging to a particular chemical system (in this definition, it includes all sub systems). For example, if the entries are from the @@ -1899,27 +1894,27 @@

                                                                                Submodules
                                                                                -property ground_states: set[source]
                                                                                +property ground_states: set[source]

                                                                                A set containing only the entries that are ground states, i.e., the lowest energy per atom entry at each composition.

                                                                                -is_ground_state(entry) → bool[source]
                                                                                +is_ground_state(entry) → bool[source]

                                                                                Boolean indicating whether a given Entry is a ground state.

                                                                                -remove_non_ground_states()[source]
                                                                                +remove_non_ground_states()[source]

                                                                                Removes all non-ground state entries, i.e., only keep the lowest energy per atom entry at each composition.

                                                                                -to_csv(filename: str, latexify_names: bool = False) → None[source]
                                                                                +to_csv(filename: str, latexify_names: bool = False) → None[source]

                                                                                Exports PDEntries to a csv.

                                                                                Parameters:
                                                                                @@ -1937,7 +1932,7 @@

                                                                                Submodules
                                                                                -group_entries_by_composition(entries, sort_by_e_per_atom=True)[source]
                                                                                +group_entries_by_composition(entries, sort_by_e_per_atom=True)[source]
                                                                                Given a sequence of Entry-like objects, group them by composition and

                                                                                optionally sort by energy above hull.

                                                                                @@ -1959,7 +1954,7 @@

                                                                                Submodules
                                                                                -group_entries_by_structure(entries, species_to_remove=None, ltol=0.2, stol=0.4, angle_tol=5, primitive_cell=True, scale=True, comparator=None, ncpus=None)[source]
                                                                                +group_entries_by_structure(entries, species_to_remove=None, ltol=0.2, stol=0.4, angle_tol=5, primitive_cell=True, scale=True, comparator=None, ncpus=None)[source]

                                                                                Given a sequence of ComputedStructureEntries, use structure fitter to group them by structural similarity.

                                                                                @@ -1996,7 +1991,7 @@

                                                                                Submodules
                                                                                -class ExpEntry(composition, thermodata, temperature=298)[source]
                                                                                +class ExpEntry(composition, thermodata, temperature=298)[source]

                                                                                Bases: PDEntry, MSONable

                                                                                An lightweight ExpEntry object containing experimental data for a composition for many purposes. Extends a PDEntry so that it can be used for @@ -2016,13 +2011,13 @@

                                                                                Submodules
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                MSONable dict.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]
                                                                                Parameters:

                                                                                dct (dict) – Dict representation.

                                                                                @@ -2042,7 +2037,7 @@

                                                                                Submodules
                                                                                -class MaterialsProjectDFTMixingScheme(structure_matcher: ~pymatgen.analysis.structure_matcher.StructureMatcher | None = None, run_type_1: str = 'GGA(+U)', run_type_2: str = 'r2SCAN', compat_1: ~pymatgen.entries.compatibility.Compatibility | None = <pymatgen.entries.compatibility.MaterialsProject2020Compatibility object>, compat_2: ~pymatgen.entries.compatibility.Compatibility | None = None, fuzzy_matching: bool = True, check_potcar: bool = True)[source]
                                                                                +class MaterialsProjectDFTMixingScheme(structure_matcher: ~pymatgen.analysis.structure_matcher.StructureMatcher | None = None, run_type_1: str = 'GGA(+U)', run_type_2: str = 'r2SCAN', compat_1: ~pymatgen.entries.compatibility.Compatibility | None = <pymatgen.entries.compatibility.MaterialsProject2020Compatibility object>, compat_2: ~pymatgen.entries.compatibility.Compatibility | None = None, fuzzy_matching: bool = True, check_potcar: bool = True)[source]

                                                                                Bases: Compatibility

                                                                                This class implements the Materials Project mixing scheme, which allows mixing of energies from different DFT functionals. Note that this should only be used for @@ -2099,13 +2094,13 @@

                                                                                Submodules
                                                                                -static display_entries(entries)[source]
                                                                                +static display_entries(entries)[source]

                                                                                Generate a pretty printout of key properties of a list of ComputedEntry.

                                                                                -get_adjustments(entry, mixing_state_data: DataFrame | None = None)[source]
                                                                                +get_adjustments(entry, mixing_state_data: DataFrame | None = None)[source]

                                                                                Get the corrections applied to a particular entry. Note that get_adjustments is not intended to be called directly in the r2SCAN mixing scheme. Call process_entries instead, and it will pass the required arguments to get_adjustments.

                                                                                @@ -2138,7 +2133,7 @@

                                                                                Submodules
                                                                                -get_mixing_state_data(entries: list[ComputedStructureEntry])[source]
                                                                                +get_mixing_state_data(entries: list[ComputedStructureEntry])[source]

                                                                                Generate internal state data to be passed to get_adjustments.

                                                                                Parameters:
                                                                                @@ -2179,7 +2174,7 @@

                                                                                Submodules
                                                                                -process_entries(entries: ComputedEntry | ComputedStructureEntry | list[ComputedEntry | ComputedStructureEntry], clean: bool = True, verbose: bool = False, inplace: bool = True, mixing_state_data=None) → list[ComputedEntry | ComputedStructureEntry][source]
                                                                                +process_entries(entries: ComputedEntry | ComputedStructureEntry | list[ComputedEntry | ComputedStructureEntry], clean: bool = True, verbose: bool = False, inplace: bool = True, mixing_state_data=None) → list[ComputedEntry | ComputedStructureEntry][source]

                                                                                Process a sequence of entries with the DFT mixing scheme. Note that this method will change the data of the original entries.

                                                                                @@ -2223,7 +2218,7 @@

                                                                                Submodules
                                                                                -run_type_2[source]
                                                                                +run_type_2[source]

                                                                                Valid run_type, allowing for archive R2SCAN entries

                                                                                diff --git a/docs/pymatgen.ext.html b/docs/pymatgen.ext.html index 3b02fbf7d3a..961ffad6a34 100644 --- a/docs/pymatgen.ext.html +++ b/docs/pymatgen.ext.html @@ -1,25 +1,23 @@ + + - pymatgen.ext namespace — pymatgen 2025.1.23 documentation + pymatgen.ext namespace — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                - 2025.1.23 -
                                                                                @@ -168,7 +163,7 @@

                                                                                Submodules
                                                                                -class COD(timeout: int = 60)[source]
                                                                                +class COD(timeout: int = 60)[source]

                                                                                Bases: object

                                                                                An interface to the Crystallography Open Database.

                                                                                @@ -183,7 +178,7 @@

                                                                                Submodules
                                                                                -get_cod_ids(formula: str) → list[int][source]
                                                                                +get_cod_ids(formula: str) → list[int][source]

                                                                                Query the COD for all COD IDs associated with a formula.

                                                                                Parameters:
                                                                                @@ -194,7 +189,7 @@

                                                                                Submodules
                                                                                -get_structure_by_formula(formula: str, **kwargs) → list[dict[Literal['structure', 'cod_id', 'sg'], str | int | Structure]][source]
                                                                                +get_structure_by_formula(formula: str, **kwargs) → list[dict[Literal['structure', 'cod_id', 'sg'], str | int | Structure]][source]

                                                                                Query the COD for structures by formula.

                                                                                Parameters:
                                                                                @@ -214,7 +209,7 @@

                                                                                Submodules
                                                                                -get_structure_by_id(cod_id: int, timeout: int | None = None, **kwargs) → Structure[source]
                                                                                +get_structure_by_id(cod_id: int, timeout: int | None = None, **kwargs) → Structure[source]

                                                                                Query the COD for a structure by ID.

                                                                                Parameters:
                                                                                @@ -243,14 +238,14 @@

                                                                                Submoduleshttps://materialsproject.org/dashboard.

                                                                                -exception MPRestError[source]
                                                                                +exception MPRestError[source]

                                                                                Bases: Exception

                                                                                Exception class for legacy MPRestAdaptor. Raised when query is malformed.

                                                                                -class MPRester(*args, **kwargs)[source]
                                                                                +class MPRester(*args, **kwargs)[source]

                                                                                Bases: object

                                                                                A class to conveniently interface with the new and legacy Materials Project REST interface.

                                                                                The recommended way to use MPRester is as a context manager to ensure @@ -286,91 +281,91 @@

                                                                                Submodules
                                                                                -exception MPRestError[source]
                                                                                +exception MPRestError[source]

                                                                                Bases: Exception

                                                                                Exception class for legacy MPRestAdaptor. Raised when query is malformed.

                                                                                -class TaskType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                +class TaskType(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                Bases: Enum

                                                                                task types available in legacy MP data.

                                                                                -GGAU_DEF = 'GGA+U Deformation'[source]
                                                                                +GGAU_DEF = 'GGA+U Deformation'[source]
                                                                                -GGAU_LINE = 'GGA+U NSCF Line'[source]
                                                                                +GGAU_LINE = 'GGA+U NSCF Line'[source]
                                                                                -GGAU_OPT = 'GGA+U Structure Optimization'[source]
                                                                                +GGAU_OPT = 'GGA+U Structure Optimization'[source]
                                                                                -GGAU_STATIC = 'GGA+U Static'[source]
                                                                                +GGAU_STATIC = 'GGA+U Static'[source]
                                                                                -GGAU_STATIC_DIEL = 'GGA+U Static Dielectric'[source]
                                                                                +GGAU_STATIC_DIEL = 'GGA+U Static Dielectric'[source]
                                                                                -GGAU_UNIFORM = 'GGA+U NSCF Uniform'[source]
                                                                                +GGAU_UNIFORM = 'GGA+U NSCF Uniform'[source]
                                                                                -GGA_DEF = 'GGA Deformation'[source]
                                                                                +GGA_DEF = 'GGA Deformation'[source]
                                                                                -GGA_LINE = 'GGA NSCF Line'[source]
                                                                                +GGA_LINE = 'GGA NSCF Line'[source]
                                                                                -GGA_OPT = 'GGA Structure Optimization'[source]
                                                                                +GGA_OPT = 'GGA Structure Optimization'[source]
                                                                                -GGA_STATIC = 'GGA Static'[source]
                                                                                +GGA_STATIC = 'GGA Static'[source]
                                                                                -GGA_STATIC_DIEL = 'GGA Static Dielectric'[source]
                                                                                +GGA_STATIC_DIEL = 'GGA Static Dielectric'[source]
                                                                                -GGA_UNIFORM = 'GGA NSCF Uniform'[source]
                                                                                +GGA_UNIFORM = 'GGA NSCF Uniform'[source]
                                                                                -LDA_STATIC_DIEL = 'LDA Static Dielectric'[source]
                                                                                +LDA_STATIC_DIEL = 'LDA Static Dielectric'[source]
                                                                                -SCAN_OPT = 'SCAN Structure Optimization'[source]
                                                                                +SCAN_OPT = 'SCAN Structure Optimization'[source]
                                                                                -get_chunks(sequence: Sequence[Any], size=1)[source]
                                                                                +get_chunks(sequence: Sequence[Any], size=1)[source]
                                                                                Parameters:
                                                                                -describe()[source]
                                                                                +describe()[source]

                                                                                Human-readable information about the resources being searched by the OptimadeRester.

                                                                                -get_snls(elements: list[str] | str | None = None, nelements: int | None = None, nsites: int | None = None, chemical_formula_anonymous: str | None = None, chemical_formula_hill: str | None = None, additional_response_fields: str | list[str] | set[str] | None = None) → dict[str, dict[str, StructureNL]][source]
                                                                                +get_snls(elements: list[str] | str | None = None, nelements: int | None = None, nsites: int | None = None, chemical_formula_anonymous: str | None = None, chemical_formula_hill: str | None = None, additional_response_fields: str | list[str] | set[str] | None = None) → dict[str, dict[str, StructureNL]][source]

                                                                                Retrieve StructureNL from OPTIMADE providers.

                                                                                A StructureNL is an object provided by pymatgen which combines Structure with associated metadata, such as the URL is was downloaded from and any additional namespaced @@ -485,7 +480,7 @@

                                                                                Submodules
                                                                                -get_snls_with_filter(optimade_filter: str, additional_response_fields: str | list[str] | set[str] | None = None) → dict[str, dict[str, StructureNL]][source]
                                                                                +get_snls_with_filter(optimade_filter: str, additional_response_fields: str | list[str] | set[str] | None = None) → dict[str, dict[str, StructureNL]][source]

                                                                                Get structures satisfying a given OPTIMADE filter.

                                                                                Parameters:
                                                                                @@ -505,7 +500,7 @@

                                                                                Submodules
                                                                                -get_structures(elements: list[str] | str | None = None, nelements: int | None = None, nsites: int | None = None, chemical_formula_anonymous: str | None = None, chemical_formula_hill: str | None = None) → dict[str, dict[str, Structure]][source]
                                                                                +get_structures(elements: list[str] | str | None = None, nelements: int | None = None, nsites: int | None = None, chemical_formula_anonymous: str | None = None, chemical_formula_hill: str | None = None) → dict[str, dict[str, Structure]][source]

                                                                                Retrieve Structures from OPTIMADE providers.

                                                                                Not all functionality of OPTIMADE is currently exposed in this convenience method. To use a custom filter, call get_structures_with_filter().

                                                                                @@ -536,7 +531,7 @@

                                                                                Submodules
                                                                                -get_structures_with_filter(optimade_filter: str) → dict[str, dict[str, Structure]][source]
                                                                                +get_structures_with_filter(optimade_filter: str) → dict[str, dict[str, Structure]][source]

                                                                                Get structures satisfying a given OPTIMADE filter.

                                                                                Parameters:
                                                                                @@ -553,12 +548,12 @@

                                                                                Submodules
                                                                                -mandatory_response_fields = ('lattice_vectors', 'cartesian_site_positions', 'species', 'species_at_sites')[source]
                                                                                +mandatory_response_fields = ('lattice_vectors', 'cartesian_site_positions', 'species', 'species_at_sites')[source]

                                                                                -refresh_aliases(providers_url='https://providers.optimade.org/providers.json')[source]
                                                                                +refresh_aliases(providers_url='https://providers.optimade.org/providers.json')[source]

                                                                                Update available OPTIMADE structure resources based on the current list of OPTIMADE providers.

                                                                                @@ -567,37 +562,37 @@

                                                                                Submodules
                                                                                -class Provider(name: str, base_url: str, description: str, homepage: str, prefix: str)[source]
                                                                                +class Provider(name: str, base_url: str, description: str, homepage: str, prefix: str)[source]

                                                                                Bases: NamedTuple

                                                                                TODO: Import optimade-python-tool’s data structures will make more sense.

                                                                                Create new instance of Provider(name, base_url, description, homepage, prefix)

                                                                                -base_url: str[source]
                                                                                +base_url: str[source]

                                                                                Alias for field number 1

                                                                                -description: str[source]
                                                                                +description: str[source]

                                                                                Alias for field number 2

                                                                                -homepage: str[source]
                                                                                +homepage: str[source]

                                                                                Alias for field number 3

                                                                                -name: str[source]
                                                                                +name: str[source]

                                                                                Alias for field number 0

                                                                                -prefix: str[source]
                                                                                +prefix: str[source]

                                                                                Alias for field number 4

                                                                                diff --git a/docs/pymatgen.html b/docs/pymatgen.html index aebf3a5d0a1..f0df8f19f38 100644 --- a/docs/pymatgen.html +++ b/docs/pymatgen.html @@ -1,26 +1,24 @@ + + - pymatgen namespace — pymatgen 2025.1.23 documentation + pymatgen namespace — pymatgen 2025.1.24 documentation - + - - - - - - - - + + + + + + @@ -37,9 +35,6 @@ -
                                                                                - 2025.1.23 -
                                                                                @@ -3400,6 +3395,7 @@

                                                                                SubpackagesIStructure.get_sorted_structure()
                                                                              • IStructure.get_space_group_info()
                                                                              • IStructure.get_symmetric_neighbor_list()
                                                                                • +
                                                                              • IStructure.get_symmetry_dataset()
                                                                              • IStructure.interpolate()
                                                                              • IStructure.is_3d_periodic
                                                                              • IStructure.lattice
                                                                                • @@ -6904,6 +6900,7 @@

                                                                                SubpackagesPotcarSingle.functional_class
                                                                              • PotcarSingle.functional_dir
                                                                              • PotcarSingle.functional_tags
                                                                                • +
                                                                              • PotcarSingle.get_electron_configuration()
                                                                              • PotcarSingle.hash_sha256_from_file
                                                                              • PotcarSingle.identify_potcar()
                                                                              • PotcarSingle.identify_potcar_hash_based()
                                                                                • @@ -7223,6 +7220,7 @@

                                                                                Subpackagespymatgen.io.vasp.sets module +
                                                                              • NEBSet +
                                                                              • VaspInputGenerator
                                                                              • VaspInputSet

                                                                                • -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Build from dict.

                                                                                -property nspden[source]
                                                                                +property nspden[source]

                                                                                Number of independent density components.

                                                                                -property nspinor[source]
                                                                                +property nspinor[source]

                                                                                Number of independent spinor components.

                                                                                -property nsppol: int[source]
                                                                                +property nsppol: int[source]

                                                                                Number of independent spin polarizations.

                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Return dictionary with Abinit variables.

                                                                                @@ -622,7 +617,7 @@

                                                                                Submodules
                                                                                -class ElectronsAlgorithm(*args, **kwargs)[source]
                                                                                +class ElectronsAlgorithm(*args, **kwargs)[source]

                                                                                Bases: dict, AbivarAble, MSONable

                                                                                Variables controlling the SCF/NSCF algorithm.

                                                                                @@ -643,19 +638,19 @@

                                                                                Submodules
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                Get JSON-able dict representation.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Build from dict.

                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Dictionary with Abinit input variables.

                                                                                @@ -663,7 +658,7 @@

                                                                                Submodules
                                                                                -class ExcHamiltonian(bs_loband, nband, mbpt_sciss, coulomb_mode, ecuteps, spin_mode='polarized', mdf_epsinf=None, exc_type='TDA', algo='haydock', with_lf=True, bs_freq_mesh=None, zcut=None, **kwargs)[source]
                                                                                +class ExcHamiltonian(bs_loband, nband, mbpt_sciss, coulomb_mode, ecuteps, spin_mode='polarized', mdf_epsinf=None, exc_type='TDA', algo='haydock', with_lf=True, bs_freq_mesh=None, zcut=None, **kwargs)[source]

                                                                                Bases: AbivarAble

                                                                                Contain parameters for the solution of the Bethe-Salpeter equation.

                                                                                @@ -687,31 +682,31 @@

                                                                                Submodules
                                                                                -property inclvkb[source]
                                                                                +property inclvkb[source]

                                                                                Treatment of the dipole matrix element (NC pseudos, default is 2).

                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Get a dictionary with the abinit variables.

                                                                                -property use_cg[source]
                                                                                +property use_cg[source]

                                                                                True if we are using the conjugate gradient method.

                                                                                -property use_direct_diago[source]
                                                                                +property use_direct_diago[source]

                                                                                True if we are performing the direct diagonalization of the BSE Hamiltonian.

                                                                                -property use_haydock[source]
                                                                                +property use_haydock[source]

                                                                                True if we are using the Haydock iterative technique.

                                                                                @@ -719,7 +714,7 @@

                                                                                Submodules
                                                                                -class HilbertTransform(nomegasf, domegasf=None, spmeth=1, nfreqre=None, freqremax=None, nfreqim=None, freqremin=None)[source]
                                                                                +class HilbertTransform(nomegasf, domegasf=None, spmeth=1, nfreqre=None, freqremax=None, nfreqim=None, freqremin=None)[source]

                                                                                Bases: AbivarAble

                                                                                Parameters for the Hilbert-transform method (Screening code) i.e. the parameters defining the frequency mesh used for the spectral function @@ -739,7 +734,7 @@

                                                                                Submodules
                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Get a dictionary with the abinit variables.

                                                                                @@ -747,7 +742,7 @@

                                                                                Submodules
                                                                                -class KSampling(mode=KSamplingModes.monkhorst, num_kpts=0, kpts=((1, 1, 1),), kpt_shifts=(0.5, 0.5, 0.5), kpts_weights=None, use_symmetries=True, use_time_reversal=True, chksymbreak=None, comment=None)[source]
                                                                                +class KSampling(mode=KSamplingModes.monkhorst, num_kpts=0, kpts=((1, 1, 1),), kpt_shifts=(0.5, 0.5, 0.5), kpts_weights=None, use_symmetries=True, use_time_reversal=True, chksymbreak=None, comment=None)[source]

                                                                                Bases: AbivarAble, MSONable

                                                                                Input variables defining the K-point sampling.

                                                                                Highly flexible constructor for KSampling objects. The flexibility comes @@ -792,13 +787,13 @@

                                                                                Submodules
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                Get JSON-able dict representation.

                                                                                -classmethod automatic_density(structure, kppa, chksymbreak=None, use_symmetries=True, use_time_reversal=True, shifts=(0.5, 0.5, 0.5))[source]
                                                                                +classmethod automatic_density(structure, kppa, chksymbreak=None, use_symmetries=True, use_time_reversal=True, shifts=(0.5, 0.5, 0.5))[source]

                                                                                Get an automatic Kpoint object based on a structure and a kpoint density. Uses Gamma centered meshes for hexagonal cells and Monkhorst-Pack grids otherwise.

                                                                                @@ -818,19 +813,19 @@

                                                                                Submodules
                                                                                -classmethod explicit_path(ndivsm, kpath_bounds)[source]
                                                                                +classmethod explicit_path(ndivsm, kpath_bounds)[source]

                                                                                See _path for the meaning of the variables.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Build from dict.

                                                                                -classmethod gamma_centered(kpts=(1, 1, 1), use_symmetries=True, use_time_reversal=True)[source]
                                                                                +classmethod gamma_centered(kpts=(1, 1, 1), use_symmetries=True, use_time_reversal=True)[source]

                                                                                Convenient static constructor for an automatic Gamma centered Kpoint grid.

                                                                                Parameters:
                                                                                @@ -850,19 +845,19 @@

                                                                                Submodules
                                                                                -classmethod gamma_only()[source]
                                                                                +classmethod gamma_only()[source]

                                                                                Gamma-only sampling.

                                                                                -property is_homogeneous: bool[source]
                                                                                +property is_homogeneous: bool[source]

                                                                                Homogeneous sampling.

                                                                                -classmethod monkhorst(ngkpt, shiftk=(0.5, 0.5, 0.5), chksymbreak=None, use_symmetries=True, use_time_reversal=True, comment=None)[source]
                                                                                +classmethod monkhorst(ngkpt, shiftk=(0.5, 0.5, 0.5), chksymbreak=None, use_symmetries=True, use_time_reversal=True, comment=None)[source]

                                                                                Convenient static constructor for a Monkhorst-Pack mesh.

                                                                                Parameters:
                                                                                @@ -881,7 +876,7 @@

                                                                                Submodules
                                                                                -classmethod monkhorst_automatic(structure, ngkpt, use_symmetries=True, use_time_reversal=True, chksymbreak=None, comment=None)[source]
                                                                                +classmethod monkhorst_automatic(structure, ngkpt, use_symmetries=True, use_time_reversal=True, chksymbreak=None, comment=None)[source]

                                                                                Convenient static constructor for an automatic Monkhorst-Pack mesh.

                                                                                Parameters:
                                                                                @@ -900,13 +895,13 @@

                                                                                Submodules
                                                                                -classmethod path_from_structure(ndivsm, structure) → Self[source]
                                                                                +classmethod path_from_structure(ndivsm, structure) → Self[source]

                                                                                See _path for the meaning of the variables.

                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Dictionary with Abinit variables.

                                                                                @@ -914,29 +909,29 @@

                                                                                Submodules
                                                                                -class KSamplingModes(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                +class KSamplingModes(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                Bases: Enum

                                                                                Enum if the different samplings of the BZ.

                                                                                -automatic = 3[source]
                                                                                +automatic = 3[source]
                                                                                -monkhorst = 1[source]
                                                                                +monkhorst = 1[source]
                                                                                -path = 2[source]
                                                                                +path = 2[source]

                                                                                -class ModelDielectricFunction(mdf_epsinf)[source]
                                                                                +class ModelDielectricFunction(mdf_epsinf)[source]

                                                                                Bases: AbivarAble

                                                                                Model dielectric function used for BSE calculation.

                                                                                @@ -946,7 +941,7 @@

                                                                                Submodules
                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Return dictionary with abinit variables.

                                                                                @@ -954,7 +949,7 @@

                                                                                Submodules
                                                                                -class PPModel(mode='godby', plasmon_freq=None)[source]
                                                                                +class PPModel(mode='godby', plasmon_freq=None)[source]

                                                                                Bases: AbivarAble, MSONable

                                                                                Parameters defining the plasmon-pole technique. The common way to instantiate a PPModel object is via the class method PPModel.as_ppmodel(string).

                                                                                @@ -968,13 +963,13 @@

                                                                                Submodules
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                Get JSON-able dict representation.

                                                                                -classmethod as_ppmodel(obj)[source]
                                                                                +classmethod as_ppmodel(obj)[source]

                                                                                Constructs an instance of PPModel from obj.

                                                                                Accepts obj in the form:
                                                                                -classmethod get_noppmodel()[source]
                                                                                +classmethod get_noppmodel()[source]

                                                                                Calculation without plasmon-pole model.

                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Return dictionary with Abinit variables.

                                                                                @@ -1007,39 +1002,39 @@

                                                                                Submodules
                                                                                -class PPModelModes(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                +class PPModelModes(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                Bases: Enum

                                                                                Different kind of plasmon-pole models.

                                                                                -farid = 4[source]
                                                                                +farid = 4[source]
                                                                                -godby = 1[source]
                                                                                +godby = 1[source]
                                                                                -hybersten = 2[source]
                                                                                +hybersten = 2[source]
                                                                                -linden = 3[source]
                                                                                +linden = 3[source]
                                                                                -noppmodel = 0[source]
                                                                                +noppmodel = 0[source]

                                                                                -class RelaxationMethod(*args, **kwargs)[source]
                                                                                +class RelaxationMethod(*args, **kwargs)[source]

                                                                                Bases: AbivarAble, MSONable

                                                                                This object stores the variables for the (constrained) structural optimization ionmov and optcell specify the type of relaxation. @@ -1064,53 +1059,53 @@

                                                                                Submodules
                                                                                -IONMOV_DEFAULT = 3[source]
                                                                                +IONMOV_DEFAULT = 3[source]

                                                                                -OPTCELL_DEFAULT = 2[source]
                                                                                +OPTCELL_DEFAULT = 2[source]
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                Convert to dictionary.

                                                                                -classmethod atoms_and_cell(atoms_constraints=None)[source]
                                                                                +classmethod atoms_and_cell(atoms_constraints=None)[source]

                                                                                Relax atomic positions as well as unit cell.

                                                                                -classmethod atoms_only(atoms_constraints=None)[source]
                                                                                +classmethod atoms_only(atoms_constraints=None)[source]

                                                                                Relax atomic positions, keep unit cell fixed.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Build from dictionary.

                                                                                -property move_atoms[source]
                                                                                +property move_atoms[source]

                                                                                True if atoms must be moved.

                                                                                -property move_cell[source]
                                                                                +property move_cell[source]

                                                                                True if lattice parameters must be optimized.

                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Get a dictionary with the abinit variables.

                                                                                @@ -1118,7 +1113,7 @@

                                                                                Submodules
                                                                                -class Screening(ecuteps, nband, w_type='RPA', sc_mode='one_shot', hilbert=None, ecutwfn=None, inclvkb=2)[source]
                                                                                +class Screening(ecuteps, nband, w_type='RPA', sc_mode='one_shot', hilbert=None, ecutwfn=None, inclvkb=2)[source]

                                                                                Bases: AbivarAble

                                                                                This object defines the parameters used for the computation of the screening function.

                                                                                @@ -1137,13 +1132,13 @@

                                                                                Submodules
                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Get a dictionary with the abinit variables.

                                                                                -property use_hilbert[source]
                                                                                +property use_hilbert[source]

                                                                                True if we are using the Hilbert transform method.

                                                                                @@ -1151,7 +1146,7 @@

                                                                                Submodules
                                                                                -class SelfEnergy(se_type, sc_mode, nband, ecutsigx, screening, gw_qprange=1, ppmodel=None, ecuteps=None, ecutwfn=None, gwpara=2)[source]
                                                                                +class SelfEnergy(se_type, sc_mode, nband, ecutsigx, screening, gw_qprange=1, ppmodel=None, ecuteps=None, ecutwfn=None, gwpara=2)[source]

                                                                                Bases: AbivarAble

                                                                                Define the parameters used for the computation of the self-energy.

                                                                                @@ -1173,25 +1168,25 @@

                                                                                Submodules
                                                                                -property gwcalctyp[source]
                                                                                +property gwcalctyp[source]

                                                                                The value of the gwcalctyp input variable.

                                                                                -property symsigma[source]
                                                                                +property symsigma[source]

                                                                                1 if symmetries can be used to reduce the number of q-points.

                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Get a dictionary with the abinit variables.

                                                                                -property use_ppmodel[source]
                                                                                +property use_ppmodel[source]

                                                                                True if we are using the plasmon-pole approximation.

                                                                                @@ -1199,7 +1194,7 @@

                                                                                Submodules
                                                                                -class Smearing(occopt, tsmear)[source]
                                                                                +class Smearing(occopt, tsmear)[source]

                                                                                Bases: AbivarAble, MSONable

                                                                                Variables defining the smearing technique. The preferred way to instantiate a Smearing object is via the class method Smearing.as_smearing(string).

                                                                                @@ -1213,13 +1208,13 @@

                                                                                Submodules
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                JSON-friendly dict representation of Smearing.

                                                                                -classmethod as_smearing(obj)[source]
                                                                                +classmethod as_smearing(obj)[source]

                                                                                Constructs an instance of Smearing from obj. Accepts obj in the form:

                                                                                -property mode[source]
                                                                                +property mode[source]

                                                                                String with smearing technique.

                                                                                -static nosmearing()[source]
                                                                                +static nosmearing()[source]

                                                                                For calculations without smearing.

                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Return dictionary with Abinit variables.

                                                                                @@ -1259,7 +1254,7 @@

                                                                                Submodules
                                                                                -class SpinMode(mode: str, nsppol: int, nspinor: int, nspden: int)[source]
                                                                                +class SpinMode(mode: str, nsppol: int, nspinor: int, nspden: int)[source]

                                                                                Bases: SpinModeTuple, AbivarAble, MSONable

                                                                                Different configurations of the electron density as implemented in abinit: One can use as_spinmode to construct the object via SpinMode.as_spinmode @@ -1276,25 +1271,25 @@

                                                                                Submodules
                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                JSON-friendly dict representation of SpinMode.

                                                                                -classmethod as_spinmode(obj)[source]
                                                                                +classmethod as_spinmode(obj)[source]

                                                                                Convert obj into a SpinMode instance.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                Build from dict.

                                                                                -to_abivars()[source]
                                                                                +to_abivars()[source]

                                                                                Dictionary with Abinit input variables.

                                                                                @@ -1302,30 +1297,30 @@

                                                                                Submodules
                                                                                -class SpinModeTuple(mode, nsppol, nspinor, nspden)[source]
                                                                                +class SpinModeTuple(mode, nsppol, nspinor, nspden)[source]

                                                                                Bases: NamedTuple

                                                                                Create new instance of SpinModeTuple(mode, nsppol, nspinor, nspden)

                                                                                -mode: str[source]
                                                                                +mode: str[source]

                                                                                Alias for field number 0

                                                                                -nspden: int[source]
                                                                                +nspden: int[source]

                                                                                Alias for field number 3

                                                                                -nspinor: int[source]
                                                                                +nspinor: int[source]

                                                                                Alias for field number 2

                                                                                -nsppol: int[source]
                                                                                +nsppol: int[source]

                                                                                Alias for field number 1

                                                                                @@ -1333,7 +1328,7 @@

                                                                                Submodules
                                                                                -contract(string)[source]
                                                                                +contract(string)[source]

                                                                                Examples

                                                                                assert contract(“1 1 1 2 2 3”) == “3*1 2*2 1*3” assert contract(“1 1 3 2 3”) == “2*1 1*3 1*2 1*3”.

                                                                                @@ -1341,7 +1336,7 @@

                                                                                Submodules
                                                                                -lattice_from_abivars(cls=None, *args, **kwargs)[source]
                                                                                +lattice_from_abivars(cls=None, *args, **kwargs)[source]

                                                                                Get a Lattice object from a dictionary with the Abinit variables acell and either rprim in Bohr or angdeg. If acell is not given, the Abinit default of [1, 1, 1] Bohr is used.

                                                                                @@ -1356,7 +1351,7 @@

                                                                                Submodules
                                                                                -species_by_znucl(structure: Structure) → list[Species][source]
                                                                                +species_by_znucl(structure: Structure) → list[Species][source]

                                                                                Get list of unique specie found in structure ordered according to sites.

                                                                                Example

                                                                                Site0: 0.5 0 0 O @@ -1366,7 +1361,7 @@

                                                                                Submodules
                                                                                -structure_from_abivars(cls=None, *args, **kwargs) → Structure[source]
                                                                                +structure_from_abivars(cls=None, *args, **kwargs) → Structure[source]

                                                                                Build a Structure object from a dictionary with ABINIT variables.

                                                                                Parameters:
                                                                                @@ -1389,7 +1384,7 @@

                                                                                Submodules
                                                                                -structure_to_abivars(structure: Structure, enforce_znucl: list | None = None, enforce_typat: list | None = None, **kwargs)[source]
                                                                                +structure_to_abivars(structure: Structure, enforce_znucl: list | None = None, enforce_typat: list | None = None, **kwargs)[source]

                                                                                Receives a structure and returns a dictionary with ABINIT variables.

                                                                                Parameters:
                                                                                @@ -1410,7 +1405,7 @@

                                                                                Submodules
                                                                                -class AbinitTimer(sections, info, cpu_time, wall_time)[source]
                                                                                +class AbinitTimer(sections, info, cpu_time, wall_time)[source]

                                                                                Bases: object

                                                                                Container class storing the timing results.

                                                                                @@ -1425,7 +1420,7 @@

                                                                                Submodules
                                                                                -cpuwall_histogram(ax: Axes = None, **kwargs)[source]
                                                                                +cpuwall_histogram(ax: Axes = None, **kwargs)[source]

                                                                                Plot histogram with cpu- and wall-time on axis ax.

                                                                                Parameters:
                                                                                @@ -1479,44 +1474,44 @@

                                                                                Submodules
                                                                                -get_dataframe(sort_key='wall_time', **kwargs)[source]
                                                                                +get_dataframe(sort_key='wall_time', **kwargs)[source]

                                                                                Return a pandas DataFrame with entries sorted according to sort_key.

                                                                                -get_section(section_name)[source]
                                                                                +get_section(section_name)[source]

                                                                                Return section associated to section_name.

                                                                                -get_values(keys)[source]
                                                                                +get_values(keys)[source]

                                                                                Return a list of values associated to a particular list of keys.

                                                                                -names_and_values(key, minval=None, minfract=None, sorted=True)[source]
                                                                                +names_and_values(key, minval=None, minfract=None, sorted=True)[source]

                                                                                Select the entries whose value[key] is >= minval or whose fraction[key] is >= minfract Return the names of the sections and the corresponding values.

                                                                                -property ncpus[source]
                                                                                +property ncpus[source]

                                                                                Total number of CPUs employed.

                                                                                -order_sections(key, reverse=True)[source]
                                                                                +order_sections(key, reverse=True)[source]

                                                                                Sort sections according to the value of key.

                                                                                -pie(key='wall_time', minfract=0.05, ax: Axes = None, **kwargs)[source]
                                                                                +pie(key='wall_time', minfract=0.05, ax: Axes = None, **kwargs)[source]

                                                                                Plot pie chart for this timer.

                                                                                Parameters:
                                                                                @@ -1574,7 +1569,7 @@

                                                                                Submodules
                                                                                -scatter_hist(ax: Axes = None, **kwargs)[source]
                                                                                +scatter_hist(ax: Axes = None, **kwargs)[source]

                                                                                Scatter plot + histogram.

                                                                                Parameters:
                                                                                @@ -1628,25 +1623,25 @@

                                                                                Submodules
                                                                                -sum_sections(keys)[source]
                                                                                +sum_sections(keys)[source]

                                                                                Sum value of keys.

                                                                                -to_csv(fileobj=<_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>)[source]
                                                                                +to_csv(fileobj=<_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>)[source]

                                                                                Write data on file fileobj using CSV format.

                                                                                -to_table(sort_key='wall_time', stop=None)[source]
                                                                                +to_table(sort_key='wall_time', stop=None)[source]

                                                                                Return a table (list of lists) with timer data.

                                                                                -totable(sort_key='wall_time', stop=None)[source]
                                                                                +totable(sort_key='wall_time', stop=None)[source]

                                                                                Return a table (list of lists) with timer data.

                                                                                @@ -1654,14 +1649,14 @@

                                                                                Submodules
                                                                                -exception AbinitTimerParseError[source]
                                                                                +exception AbinitTimerParseError[source]

                                                                                Bases: ParseError

                                                                                Errors raised by AbinitTimerParser.

                                                                                -class AbinitTimerParser[source]
                                                                                +class AbinitTimerParser[source]

                                                                                Bases: Iterable

                                                                                Responsible for parsing a list of output files, extracting the timing results and analyzing the results. @@ -1675,36 +1670,36 @@

                                                                                Submodules
                                                                                -BEGIN_TAG = '-<BEGIN_TIMER'[source]
                                                                                +BEGIN_TAG = '-<BEGIN_TIMER'[source]

                                                                                -END_TAG = '-<END_TIMER>'[source]
                                                                                +END_TAG = '-<END_TIMER>'[source]
                                                                                -Error[source]
                                                                                +Error[source]

                                                                                alias of AbinitTimerParseError

                                                                                -property filenames[source]
                                                                                +property filenames[source]

                                                                                List of files that have been parsed successfully.

                                                                                -get_sections(section_name)[source]
                                                                                +get_sections(section_name)[source]

                                                                                Get the list of sections stored in self.timers() given section_name A fake section is returned if the timer does not have section_name.

                                                                                -parse(filenames)[source]
                                                                                +parse(filenames)[source]

                                                                                Read and parse a filename or a list of filenames. Files that cannot be opened are ignored. A single filename may also be given.

                                                                                @@ -1716,7 +1711,7 @@

                                                                                Submodules
                                                                                -pefficiency()[source]
                                                                                +pefficiency()[source]

                                                                                Analyze the parallel efficiency.

                                                                                Returns:
                                                                                @@ -1727,13 +1722,13 @@

                                                                                Submodules
                                                                                -plot_all(show=True, **kwargs)[source]
                                                                                +plot_all(show=True, **kwargs)[source]

                                                                                Call all plot methods provided by the parser.

                                                                                -plot_efficiency(key='wall_time', what='good+bad', nmax=5, ax: Axes = None, **kwargs)[source]
                                                                                +plot_efficiency(key='wall_time', what='good+bad', nmax=5, ax: Axes = None, **kwargs)[source]

                                                                                Plot the parallel efficiency.

                                                                                Parameters:
                                                                                @@ -1807,7 +1802,7 @@

                                                                                Submodules
                                                                                -plot_pie(key='wall_time', minfract=0.05, **kwargs)[source]
                                                                                +plot_pie(key='wall_time', minfract=0.05, **kwargs)[source]

                                                                                Plot pie charts of the different timers.

                                                                                Parameters:
                                                                                @@ -1861,7 +1856,7 @@

                                                                                Submodules
                                                                                -plot_stacked_hist(key='wall_time', nmax=5, ax: Axes = None, **kwargs)[source]
                                                                                +plot_stacked_hist(key='wall_time', nmax=5, ax: Axes = None, **kwargs)[source]

                                                                                Plot stacked histogram of the different timers.

                                                                                Parameters:
                                                                                @@ -1918,26 +1913,26 @@

                                                                                Submodules
                                                                                -section_names(ordkey='wall_time')[source]
                                                                                +section_names(ordkey='wall_time')[source]

                                                                                Get the names of sections ordered by ordkey. For the time being, the values are taken from the first timer.

                                                                                -summarize(**kwargs)[source]
                                                                                +summarize(**kwargs)[source]

                                                                                Return pandas DataFrame with the most important results stored in the timers.

                                                                                -timers(filename=None, mpi_rank='0')[source]
                                                                                +timers(filename=None, mpi_rank='0')[source]

                                                                                Return the list of timers associated to the given filename and MPI rank mpi_rank.

                                                                                -classmethod walk(top='.', ext='.abo')[source]
                                                                                +classmethod walk(top='.', ext='.abo')[source]

                                                                                Scan directory tree starting from top, look for files with extension ext and parse timing data.

                                                                                @@ -1960,7 +1955,7 @@

                                                                                Submodules
                                                                                -class AbinitTimerSection(name, cpu_time, cpu_fract, wall_time, wall_fract, ncalls, gflops)[source]
                                                                                +class AbinitTimerSection(name, cpu_time, cpu_fract, wall_time, wall_fract, ncalls, gflops)[source]

                                                                                Bases: object

                                                                                Record with the timing results associated to a section of code.

                                                                                @@ -1978,40 +1973,40 @@

                                                                                Submodules
                                                                                -FIELDS = ('name', 'wall_time', 'wall_fract', 'cpu_time', 'cpu_fract', 'ncalls', 'gflops')[source]
                                                                                +FIELDS = ('name', 'wall_time', 'wall_fract', 'cpu_time', 'cpu_fract', 'ncalls', 'gflops')[source]

                                                                                -NUMERIC_FIELDS = ('wall_time', 'wall_fract', 'cpu_time', 'cpu_fract', 'ncalls', 'gflops')[source]
                                                                                +NUMERIC_FIELDS = ('wall_time', 'wall_fract', 'cpu_time', 'cpu_fract', 'ncalls', 'gflops')[source]
                                                                                -STR_FIELDS = ('name',)[source]
                                                                                +STR_FIELDS = ('name',)[source]
                                                                                -classmethod fake()[source]
                                                                                +classmethod fake()[source]

                                                                                Return a fake section. Mainly used to fill missing entries if needed.

                                                                                -to_csvline(with_header=False)[source]
                                                                                +to_csvline(with_header=False)[source]

                                                                                Return a string with data in CSV format. Add header if with_header.

                                                                                -to_dict()[source]
                                                                                +to_dict()[source]

                                                                                Get the values as a dictionary.

                                                                                -to_tuple()[source]
                                                                                +to_tuple()[source]

                                                                                Get the values as a tuple.

                                                                                @@ -2019,7 +2014,7 @@

                                                                                Submodules
                                                                                -class ParallelEfficiency(filenames, ref_idx, *args, **kwargs)[source]
                                                                                +class ParallelEfficiency(filenames, ref_idx, *args, **kwargs)[source]

                                                                                Bases: dict

                                                                                Store results concerning the parallel efficiency of the job.

                                                                                @@ -2032,19 +2027,19 @@

                                                                                Submodules
                                                                                -bad_sections(key='wall_time', criterion='mean', nmax=5)[source]
                                                                                +bad_sections(key='wall_time', criterion='mean', nmax=5)[source]

                                                                                Return first nmax sections with worst value of key key using criterion criterion.

                                                                                -good_sections(key='wall_time', criterion='mean', nmax=5)[source]
                                                                                +good_sections(key='wall_time', criterion='mean', nmax=5)[source]

                                                                                Return first nmax sections with best value of key key using criterion criterion.

                                                                                -totable(stop=None, reverse=True)[source]
                                                                                +totable(stop=None, reverse=True)[source]

                                                                                Get table (list of lists) with timing results.

                                                                                Parameters:
                                                                                @@ -2060,7 +2055,7 @@

                                                                                Submodules
                                                                                -alternate(*iterables)[source]
                                                                                +alternate(*iterables)[source]

                                                                                [a[0], b[0], … , a[1], b[1], …, a[n], b[n] …] >>> alternate([1, 4], [2, 5], [3, 6]) [1, 2, 3, 4, 5, 6].

                                                                                @@ -2074,18 +2069,18 @@

                                                                                Submodules
                                                                                -class AbstractInput[source]
                                                                                +class AbstractInput[source]

                                                                                Bases: MutableMapping, ABC

                                                                                Abstract class defining the methods that must be implemented by Input objects.

                                                                                -deepcopy()[source]
                                                                                +deepcopy()[source]

                                                                                Deep copy of the input.

                                                                                -pop_vars(keys)[source]
                                                                                +pop_vars(keys)[source]

                                                                                Remove the variables listed in keys. Return dictionary with the variables that have been removed. Unlike remove_vars, no exception is raised if the variables are not in the input.

                                                                                @@ -2100,7 +2095,7 @@

                                                                                Submodules
                                                                                -remove_vars(keys: Sequence[str], strict: bool = True) → dict[str, InputVariable][source]
                                                                                +remove_vars(keys: Sequence[str], strict: bool = True) → dict[str, InputVariable][source]

                                                                                Remove the variables listed in keys. Return dictionary with the variables that have been removed.

                                                                                @@ -2115,7 +2110,7 @@

                                                                                Submodules
                                                                                -set_vars(*args, **kwargs)[source]
                                                                                +set_vars(*args, **kwargs)[source]

                                                                                Set the value of the variables. Return dict with the variables added to the input.

                                                                                Example

                                                                                @@ -2124,7 +2119,7 @@

                                                                                Submodules
                                                                                -set_vars_ifnotin(*args, **kwargs)[source]
                                                                                +set_vars_ifnotin(*args, **kwargs)[source]

                                                                                Set the value of the variables but only if the variable is not already present. Return dict with the variables added to the input.

                                                                                Example

                                                                                @@ -2133,19 +2128,19 @@

                                                                                Submodules
                                                                                -abstract to_str()[source]
                                                                                +abstract to_str()[source]

                                                                                Get a string with the input.

                                                                                -abstract property vars[source]
                                                                                +abstract property vars[source]

                                                                                Dictionary with the input variables. Used to implement dict-like interface.

                                                                                -write(filepath='run.abi')[source]
                                                                                +write(filepath='run.abi')[source]

                                                                                Write the input file to file to filepath.

                                                                                @@ -2153,7 +2148,7 @@

                                                                                Submodules
                                                                                -class BasicAbinitInput(structure, pseudos: str | list[str] | list[Pseudo] | PseudoTable, pseudo_dir=None, comment=None, abi_args=None, abi_kwargs=None)[source]
                                                                                +class BasicAbinitInput(structure, pseudos: str | list[str] | list[Pseudo] | PseudoTable, pseudo_dir=None, comment=None, abi_args=None, abi_kwargs=None)[source]

                                                                                Bases: AbstractInput, MSONable

                                                                                Store the ABINIT variables for a single dataset.

                                                                                @@ -2174,49 +2169,49 @@

                                                                                Submodules
                                                                                -Error[source]
                                                                                +Error[source]

                                                                                alias of BasicAbinitInputError

                                                                                -add_abiobjects(*abi_objects)[source]
                                                                                +add_abiobjects(*abi_objects)[source]

                                                                                For a list of AbiVarable objects, add the corresponding variables to the input.

                                                                                -as_dict()[source]
                                                                                +as_dict()[source]

                                                                                JSON interface used in pymatgen for easier serialization.

                                                                                -property comment[source]
                                                                                +property comment[source]

                                                                                Optional string with comment. None if comment is not set.

                                                                                -classmethod from_dict(dct: dict) → Self[source]
                                                                                +classmethod from_dict(dct: dict) → Self[source]

                                                                                JSON interface used in pymatgen for easier serialization.

                                                                                -property isnc[source]
                                                                                +property isnc[source]

                                                                                True if norm-conserving calculation.

                                                                                -property ispaw[source]
                                                                                +property ispaw[source]

                                                                                True if PAW calculation.

                                                                                -new_with_vars(*args, **kwargs)[source]
                                                                                +new_with_vars(*args, **kwargs)[source]

                                                                                Get a new input with the given variables.

                                                                                Example

                                                                                new = input.new_with_vars(ecut=20)

                                                                                @@ -2224,39 +2219,39 @@

                                                                                Submodules
                                                                                -pop_irdvars()[source]
                                                                                +pop_irdvars()[source]

                                                                                Remove all the ird* variables present in self. Return dictionary with the variables that have been removed.

                                                                                -pop_tolerances()[source]
                                                                                +pop_tolerances()[source]

                                                                                Remove all the tolerance variables present in self. Return dictionary with the variables that have been removed.

                                                                                -property pseudos[source]
                                                                                +property pseudos[source]

                                                                                List of |Pseudo| objects.

                                                                                -set_comment(comment)[source]
                                                                                +set_comment(comment)[source]

                                                                                Set a comment to be included at the top of the file.

                                                                                -set_gamma_sampling()[source]
                                                                                +set_gamma_sampling()[source]

                                                                                Gamma-only sampling of the BZ.

                                                                                -set_kmesh(ngkpt, shiftk, kptopt=1)[source]
                                                                                +set_kmesh(ngkpt, shiftk, kptopt=1)[source]

                                                                                Set the variables for the sampling of the BZ.

                                                                                Parameters:
                                                                                @@ -2271,7 +2266,7 @@

                                                                                Submodules
                                                                                -set_kpath(ndivsm, kptbounds=None, iscf=-2)[source]
                                                                                +set_kpath(ndivsm, kptbounds=None, iscf=-2)[source]

                                                                                Set the variables for the computation of the electronic band structure.

                                                                                Parameters:
                                                                                @@ -2286,7 +2281,7 @@

                                                                                Submodules
                                                                                -set_spin_mode(spin_mode)[source]
                                                                                +set_spin_mode(spin_mode)[source]

                                                                                Set the variables used to the treat the spin degree of freedom. Return dictionary with the variables that have been removed.

                                                                                @@ -2305,19 +2300,19 @@

                                                                                Submodules
                                                                                -set_structure(structure: Structure)[source]
                                                                                +set_structure(structure: Structure)[source]

                                                                                Set structure.

                                                                                -property structure[source]
                                                                                +property structure[source]

                                                                                The |Structure| object associated to this input.

                                                                                -to_str(post=None, with_structure=True, with_pseudos=True, exclude=None)[source]
                                                                                +to_str(post=None, with_structure=True, with_pseudos=True, exclude=None)[source]

                                                                                String representation.

                                                                                Parameters:
                                                                                @@ -2339,7 +2334,7 @@

                                                                                Submodules
                                                                                -property vars[source]
                                                                                +property vars[source]

                                                                                Dictionary with variables.

                                                                                @@ -2347,14 +2342,14 @@

                                                                                Submodules
                                                                                -exception BasicAbinitInputError[source]
                                                                                +exception BasicAbinitInputError[source]

                                                                                Bases: Exception

                                                                                Base error class for exceptions raised by BasicAbinitInput.

                                                                                -class BasicMultiDataset(structure: Structure | Sequence[Structure], pseudos, pseudo_dir='', ndtset=1)[source]
                                                                                +class BasicMultiDataset(structure: Structure | Sequence[Structure], pseudos, pseudo_dir='', ndtset=1)[source]

                                                                                Bases: object

                                                                                This object is essentially a list of BasicAbinitInputs. that provides an easy-to-use interface to apply global changes to the @@ -2407,85 +2402,85 @@

                                                                                Submodules
                                                                                -Error[source]
                                                                                +Error[source]

                                                                                alias of BasicAbinitInputError

                                                                                -addnew_from(dtindex)[source]
                                                                                +addnew_from(dtindex)[source]

                                                                                Add a new entry in the multidataset by copying the input with index dtindex.

                                                                                -append(abinit_input)[source]
                                                                                +append(abinit_input)[source]

                                                                                Add a BasicAbinitInput to the list.

                                                                                -deepcopy()[source]
                                                                                +deepcopy()[source]

                                                                                Deep copy of the BasicMultiDataset.

                                                                                -extend(abinit_inputs)[source]
                                                                                +extend(abinit_inputs)[source]

                                                                                Extends self with a list of BasicAbinitInputs.

                                                                                -classmethod from_inputs(inputs: list[BasicAbinitInput]) → Self[source]
                                                                                +classmethod from_inputs(inputs: list[BasicAbinitInput]) → Self[source]

                                                                                Construct a multidataset from a list of BasicAbinitInputs.

                                                                                -property has_same_structures[source]
                                                                                +property has_same_structures[source]

                                                                                True if all inputs in BasicMultiDataset are equal.

                                                                                -property isnc[source]
                                                                                +property isnc[source]

                                                                                True if norm-conserving calculation.

                                                                                -property ispaw[source]
                                                                                +property ispaw[source]

                                                                                True if PAW calculation.

                                                                                -property ndtset[source]
                                                                                +property ndtset[source]

                                                                                Number of inputs in self.

                                                                                -property pseudos[source]
                                                                                +property pseudos[source]

                                                                                Abinit pseudopotentials.

                                                                                -classmethod replicate_input(input, ndtset)[source]
                                                                                +classmethod replicate_input(input, ndtset)[source]

                                                                                Construct a multidataset with ndtset from the BasicAbinitInput input.

                                                                                -split_datasets()[source]
                                                                                +split_datasets()[source]

                                                                                Return list of BasicAbinitInputs.

                                                                                -to_str(with_pseudos=True)[source]
                                                                                +to_str(with_pseudos=True)[source]

                                                                                String representation i.e. the input file read by Abinit.

                                                                                Parameters:
                                                                                @@ -2496,7 +2491,7 @@

                                                                                Submodules
                                                                                -write(filepath='run.abi')[source]
                                                                                +write(filepath='run.abi')[source]

                                                                                Write ndset input files to disk. The name of the file is constructed from the dataset index e.g. run0.abi.

                                                                                @@ -2505,7 +2500,7 @@

                                                                                Submodules
                                                                                -class ShiftMode(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                +class ShiftMode(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                Bases: Enum

                                                                                Mode used to generate the shifts for the k-point sampling. G: Gamma centered @@ -2517,27 +2512,27 @@

                                                                                Submodules
                                                                                -GammaCentered = 'G'[source]
                                                                                +GammaCentered = 'G'[source]

                                                                                -MonkhorstPack = 'M'[source]
                                                                                +MonkhorstPack = 'M'[source]
                                                                                -OneSymmetric = 'O'[source]
                                                                                +OneSymmetric = 'O'[source]
                                                                                -Symmetric = 'S'[source]
                                                                                +Symmetric = 'S'[source]
                                                                                -classmethod from_object(obj) → Self[source]
                                                                                +classmethod from_object(obj) → Self[source]

                                                                                Get an instance of ShiftMode based on the type of object passed. Converts strings to ShiftMode depending on the initial letter of the string. G for GammaCentered, M for MonkhorstPack, S for Symmetric, O for OneSymmetric. @@ -2548,7 +2543,7 @@

                                                                                Submodules
                                                                                -as_structure(obj)[source]
                                                                                +as_structure(obj)[source]

                                                                                Convert obj into a Structure. Accepts:

                                                                                  @@ -2561,7 +2556,7 @@

                                                                                  Submodules
                                                                                  -calc_shiftk(structure, symprec: float = 0.01, angle_tolerance=5)[source]
                                                                                  +calc_shiftk(structure, symprec: float = 0.01, angle_tolerance=5)[source]

                                                                                  Find the values of shiftk and nshiftk appropriated for the sampling of the Brillouin zone.

                                                                                  When the primitive vectors of the lattice do NOT form a FCC or a BCC lattice, the usual (shifted) Monkhorst-Pack grids are formed by using nshiftk=1 and shiftk 0.5 0.5 0.5 . @@ -2618,7 +2613,7 @@

                                                                                  Submodules
                                                                                  -ebands_input(structure, pseudos, kppa=None, nscf_nband=None, ndivsm=15, ecut=None, pawecutdg=None, scf_nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, dos_kppa=None)[source]
                                                                                  +ebands_input(structure, pseudos, kppa=None, nscf_nband=None, ndivsm=15, ecut=None, pawecutdg=None, scf_nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, dos_kppa=None)[source]

                                                                                  Get a |BasicMultiDataset| object for band structure calculations.

                                                                                  Parameters:
                                                                                  @@ -2648,7 +2643,7 @@

                                                                                  Submodules
                                                                                  -gs_input(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, scf_nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None)[source]
                                                                                  +gs_input(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, scf_nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None)[source]

                                                                                  Get a BasicAbinitInput for ground-state calculation.

                                                                                  Parameters:
                                                                                  @@ -2673,7 +2668,7 @@

                                                                                  Submodules
                                                                                  -ion_ioncell_relax_input(structure, pseudos, kppa=None, nband=None, ecut=None, pawecutdg=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, shift_mode='Monkhorst-pack')[source]
                                                                                  +ion_ioncell_relax_input(structure, pseudos, kppa=None, nband=None, ecut=None, pawecutdg=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, shift_mode='Monkhorst-pack')[source]

                                                                                  Get a |BasicMultiDataset| for a structural relaxation. The first dataset optimizes the atomic positions at fixed unit cell. The second datasets optimizes both ions and unit cell parameters.

                                                                                  @@ -2695,7 +2690,7 @@

                                                                                  Submodules
                                                                                  -num_valence_electrons(structure, pseudos) → float[source]
                                                                                  +num_valence_electrons(structure, pseudos) → float[source]

                                                                                  Get the number of valence electrons.

                                                                                  Parameters:
                                                                                  @@ -2710,12 +2705,12 @@

                                                                                  Submodules
                                                                                  -class AbinitHeader(*args, **kwargs)[source]
                                                                                  +class AbinitHeader(*args, **kwargs)[source]

                                                                                  Bases: AttrDict

                                                                                  Stores the values reported in the Abinit header.

                                                                                  -to_str(verbose=0, title=None, **kwargs)[source]
                                                                                  +to_str(verbose=0, title=None, **kwargs)[source]

                                                                                  String representation. kwargs are passed to pprint.pformat.

                                                                                  Parameters:
                                                                                  @@ -2729,7 +2724,7 @@

                                                                                  Submodules
                                                                                  -to_string(verbose=0, title=None, **kwargs)[source]
                                                                                  +to_string(verbose=0, title=None, **kwargs)[source]

                                                                                  String representation. kwargs are passed to pprint.pformat.

                                                                                  Parameters:
                                                                                  @@ -2745,39 +2740,39 @@

                                                                                  Submodules
                                                                                  -class EtsfReader(path)[source]
                                                                                  +class EtsfReader(path)[source]

                                                                                  Bases: NetcdfReader

                                                                                  This object reads data from a file written according to the ETSF-IO specifications.

                                                                                  We assume that the netcdf file contains at least the crystallographic section.

                                                                                  Open the Netcdf file specified by path (read mode).

                                                                                  -chemical_symbols()[source]
                                                                                  +chemical_symbols()[source]

                                                                                  Chemical symbols char [number of atom species][symbol length].

                                                                                  -read_abinit_hdr()[source]
                                                                                  +read_abinit_hdr()[source]

                                                                                  Read the variables associated to the Abinit header.

                                                                                  Return AbinitHeader

                                                                                  -read_abinit_xcfunc()[source]
                                                                                  +read_abinit_xcfunc()[source]

                                                                                  Read ixc from an Abinit file. Return XcFunc object.

                                                                                  -read_structure(cls=<class 'pymatgen.core.structure.Structure'>)[source]
                                                                                  +read_structure(cls=<class 'pymatgen.core.structure.Structure'>)[source]

                                                                                  Get the crystalline structure stored in the rootgrp.

                                                                                  -type_idx_from_symbol(symbol)[source]
                                                                                  +type_idx_from_symbol(symbol)[source]

                                                                                  Get the type index from the chemical symbol. Note python convention.

                                                                                  @@ -2785,14 +2780,14 @@

                                                                                  Submodules
                                                                                  -class NO_DEFAULT[source]
                                                                                  +class NO_DEFAULT[source]

                                                                                  Bases: object

                                                                                  Signal that read_value should raise an Error.

                                                                                  -class NetcdfReader(path)[source]
                                                                                  +class NetcdfReader(path)[source]

                                                                                  Bases: object

                                                                                  Wraps and extends netCDF4.Dataset. Read only mode. Supports with statements.

                                                                                  @@ -2802,25 +2797,25 @@

                                                                                  Submodules
                                                                                  -Error[source]
                                                                                  +Error[source]

                                                                                  alias of NetcdfReaderError

                                                                                  -close()[source]
                                                                                  +close()[source]

                                                                                  Close the file.

                                                                                  -print_tree()[source]
                                                                                  +print_tree()[source]

                                                                                  Print all the groups in the file.

                                                                                  -read_dimvalue(dimname, path='/', default=<class 'pymatgen.io.abinit.netcdf.NO_DEFAULT'>)[source]
                                                                                  +read_dimvalue(dimname, path='/', default=<class 'pymatgen.io.abinit.netcdf.NO_DEFAULT'>)[source]

                                                                                  Get the value of a dimension.

                                                                                  Parameters:
                                                                                  @@ -2836,14 +2831,14 @@

                                                                                  Submodules
                                                                                  -read_keys(keys, dict_cls=<class 'monty.collections.AttrDict'>, path='/')[source]
                                                                                  +read_keys(keys, dict_cls=<class 'monty.collections.AttrDict'>, path='/')[source]

                                                                                  Read a list of variables/dimensions from file. If a key is not present the corresponding entry in the output dictionary is set to None.

                                                                                  -read_value(varname, path='/', cmode=None, default=<class 'pymatgen.io.abinit.netcdf.NO_DEFAULT'>)[source]
                                                                                  +read_value(varname, path='/', cmode=None, default=<class 'pymatgen.io.abinit.netcdf.NO_DEFAULT'>)[source]

                                                                                  Get the values of variable with name varname in the group specified by path.

                                                                                  Parameters:
                                                                                  @@ -2864,19 +2859,19 @@

                                                                                  Submodules
                                                                                  -read_variable(varname, path='/')[source]
                                                                                  +read_variable(varname, path='/')[source]

                                                                                  Get the variable with name varname in the group specified by path.

                                                                                  -read_varnames(path='/')[source]
                                                                                  +read_varnames(path='/')[source]

                                                                                  List of variable names stored in the group specified by path.

                                                                                  -walk_tree(top=None)[source]
                                                                                  +walk_tree(top=None)[source]

                                                                                  Navigate all the groups in the file starting from top. If top is None, the root group is used.

                                                                                  @@ -2885,20 +2880,20 @@

                                                                                  Submodules
                                                                                  -exception NetcdfReaderError[source]
                                                                                  +exception NetcdfReaderError[source]

                                                                                  Bases: Exception

                                                                                  Base error class for NetcdfReader.

                                                                                  -as_etsfreader(file)[source]
                                                                                  +as_etsfreader(file)[source]

                                                                                  Return an EtsfReader. Accepts filename or EtsfReader.

                                                                                  -as_ncreader(file)[source]
                                                                                  +as_ncreader(file)[source]

                                                                                  Convert file into a NetcdfReader instance. Returns reader, close_it where close_it is set to True if we have to close the file before leaving the procedure.

                                                                                  @@ -2906,7 +2901,7 @@

                                                                                  Submodules
                                                                                  -structure_from_ncdata(ncdata, site_properties=None, cls=<class 'pymatgen.core.structure.Structure'>)[source]
                                                                                  +structure_from_ncdata(ncdata, site_properties=None, cls=<class 'pymatgen.core.structure.Structure'>)[source]

                                                                                  Read and return a pymatgen structure from a NetCDF file containing crystallographic data in the ETSF-IO format.

                                                                                  @@ -2927,14 +2922,14 @@

                                                                                  Submodules
                                                                                  -class AbinitHeader[source]
                                                                                  +class AbinitHeader[source]

                                                                                  Bases: dict

                                                                                  Dictionary whose keys can be also accessed as attributes.

                                                                                  -class AbinitPseudo(path, header)[source]
                                                                                  +class AbinitPseudo(path, header)[source]

                                                                                  Bases: Pseudo

                                                                                  An AbinitPseudo is a pseudopotential whose file contains an abinit header.

                                                                                  @@ -2947,37 +2942,37 @@

                                                                                  Submodules
                                                                                  -property Z[source]
                                                                                  +property Z[source]

                                                                                  The atomic number of the atom.

                                                                                  -property Z_val[source]
                                                                                  +property Z_val[source]

                                                                                  Valence charge.

                                                                                  -property l_local[source]
                                                                                  +property l_local[source]

                                                                                  Angular momentum used for the local part.

                                                                                  -property l_max[source]
                                                                                  +property l_max[source]

                                                                                  Maximum angular momentum.

                                                                                  -property summary[source]
                                                                                  +property summary[source]

                                                                                  Summary line reported in the ABINIT header.

                                                                                  -property supports_soc[source]
                                                                                  +property supports_soc[source]

                                                                                  True if the pseudo can be used in a calculation with spin-orbit coupling. Base classes should provide a concrete implementation that computes this value.

                                                                                  @@ -2986,19 +2981,19 @@

                                                                                  Submodules
                                                                                  -class Hint(ecut, pawecutdg=None)[source]
                                                                                  +class Hint(ecut, pawecutdg=None)[source]

                                                                                  Bases: object

                                                                                  Suggested value for the cutoff energy [Hartree units] and the cutoff energy for the dense grid (only for PAW pseudos).

                                                                                  -as_dict()[source]
                                                                                  +as_dict()[source]

                                                                                  Return dictionary for MSONable protocol.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Build instance from dictionary (MSONable protocol).

                                                                                  @@ -3006,12 +3001,12 @@

                                                                                  Submodules
                                                                                  -class NcAbinitHeader(summary, **kwargs)[source]
                                                                                  +class NcAbinitHeader(summary, **kwargs)[source]

                                                                                  Bases: AbinitHeader

                                                                                  The abinit header found in the NC pseudopotential files.

                                                                                  -static fhi_header(filename, ppdesc)[source]
                                                                                  +static fhi_header(filename, ppdesc)[source]

                                                                                  Parse the FHI abinit header. Example:

                                                                                  Troullier-Martins psp for element Sc Thu Oct 27 17:33:22 EDT 1994

                                                                                  21.00000 3.00000 940714 zatom, zion, pspdat @@ -3023,7 +3018,7 @@

                                                                                  Submodules
                                                                                  -static gth_header(filename, ppdesc)[source]
                                                                                  +static gth_header(filename, ppdesc)[source]

                                                                                  Parse the GTH abinit header. Example:

                                                                                  Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1 1 960508 zatom,zion,pspdat @@ -3038,7 +3033,7 @@

                                                                                  Submodules
                                                                                  -static hgh_header(filename, ppdesc)[source]
                                                                                  +static hgh_header(filename, ppdesc)[source]

                                                                                  Parse the HGH abinit header. Example:

                                                                                  Hartwigsen-Goedecker-Hutter psp for Ne, from PRB58, 3641 (1998)

                                                                                  10 8 010605 zatom,zion,pspdat @@ -3049,7 +3044,7 @@

                                                                                  Submodules
                                                                                  -static oncvpsp_header(filename, ppdesc)[source]
                                                                                  +static oncvpsp_header(filename, ppdesc)[source]

                                                                                  Parse the ONCVPSP abinit header. Example:

                                                                                  Li ONCVPSP r_core= 2.01 3.02
                                                                                  @@ -3076,7 +3071,7 @@

                                                                                  Submodules
                                                                                  -static tm_header(filename, ppdesc)[source]
                                                                                  +static tm_header(filename, ppdesc)[source]

                                                                                  Parse the TM abinit header. Example:

                                                                                  Troullier-Martins psp for element Fm Thu Oct 27 17:28:39 EDT 1994 100.00000 14.00000 940714 zatom, zion, pspdat

                                                                                  @@ -3098,7 +3093,7 @@

                                                                                  Submodules
                                                                                  -class NcAbinitPseudo(path, header)[source]
                                                                                  +class NcAbinitPseudo(path, header)[source]

                                                                                  Bases: NcPseudo, AbinitPseudo

                                                                                  Norm-conserving pseudopotential in the Abinit format.

                                                                                  @@ -3111,38 +3106,38 @@

                                                                                  Submodules
                                                                                  -property Z[source]
                                                                                  +property Z[source]

                                                                                  The atomic number of the atom.

                                                                                  -property Z_val[source]
                                                                                  +property Z_val[source]

                                                                                  Number of valence electrons.

                                                                                  -property l_local[source]
                                                                                  +property l_local[source]

                                                                                  Angular momentum used for the local part.

                                                                                  -property l_max[source]
                                                                                  +property l_max[source]

                                                                                  Maximum angular momentum.

                                                                                  -property nlcc_radius[source]
                                                                                  +property nlcc_radius[source]

                                                                                  Radius at which the core charge vanish (i.e. cut-off in a.u.). Returns 0.0 if nlcc is not used.

                                                                                  -property summary[source]
                                                                                  +property summary[source]

                                                                                  Summary line reported in the ABINIT header.

                                                                                  @@ -3150,26 +3145,26 @@

                                                                                  Submodules
                                                                                  -class NcPseudo[source]
                                                                                  +class NcPseudo[source]

                                                                                  Bases: ABC

                                                                                  Abstract class defining the methods that must be implemented by the concrete classes representing norm-conserving pseudopotentials.

                                                                                  -property has_nlcc[source]
                                                                                  +property has_nlcc[source]

                                                                                  True if the pseudo is generated with non-linear core correction.

                                                                                  -abstract property nlcc_radius[source]
                                                                                  +abstract property nlcc_radius[source]

                                                                                  Radius at which the core charge vanish (i.e. cut-off in a.u.). Returns 0.0 if nlcc is not used.

                                                                                  -property rcore[source]
                                                                                  +property rcore[source]

                                                                                  Radius of the pseudization sphere in a.u.

                                                                                  @@ -3177,12 +3172,12 @@

                                                                                  Submodules
                                                                                  -class PawAbinitHeader(summary, **kwargs)[source]
                                                                                  +class PawAbinitHeader(summary, **kwargs)[source]

                                                                                  Bases: AbinitHeader

                                                                                  The abinit header found in the PAW pseudopotential files.

                                                                                  -static paw_header(filename, ppdesc)[source]
                                                                                  +static paw_header(filename, ppdesc)[source]

                                                                                  Parse the PAW abinit header. Examples:

                                                                                  Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
                                                                                  @@ -3258,7 +3253,7 @@

                                                                                  Submodules
                                                                                  -class PawAbinitPseudo(path, header)[source]
                                                                                  +class PawAbinitPseudo(path, header)[source]

                                                                                  Bases: PawPseudo, AbinitPseudo

                                                                                  Paw pseudopotential in the Abinit format.

                                                                                  @@ -3271,13 +3266,13 @@

                                                                                  Submodules
                                                                                  -property paw_radius[source]
                                                                                  +property paw_radius[source]

                                                                                  Radius of the PAW sphere in a.u.

                                                                                  -property supports_soc[source]
                                                                                  +property supports_soc[source]

                                                                                  True if the pseudo can be used in a calculation with spin-orbit coupling. Base classes should provide a concrete implementation that computes this value.

                                                                                  @@ -3286,19 +3281,19 @@

                                                                                  Submodules
                                                                                  -class PawPseudo[source]
                                                                                  +class PawPseudo[source]

                                                                                  Bases: ABC

                                                                                  Abstract class that defines the methods that must be implemented by the concrete classes representing PAW pseudopotentials.

                                                                                  -abstract property paw_radius[source]
                                                                                  +abstract property paw_radius[source]

                                                                                  Radius of the PAW sphere in a.u.

                                                                                  -property rcore[source]
                                                                                  +property rcore[source]

                                                                                  Alias of paw_radius.

                                                                                  @@ -3306,7 +3301,7 @@

                                                                                  Submodules
                                                                                  -class PawXmlSetup(filepath)[source]
                                                                                  +class PawXmlSetup(filepath)[source]

                                                                                  Bases: Pseudo, PawPseudo

                                                                                  Setup class for PawXml.

                                                                                  @@ -3316,49 +3311,49 @@

                                                                                  Submodules
                                                                                  -property Z[source]
                                                                                  +property Z[source]

                                                                                  The atomic number of the atom.

                                                                                  -property Z_val[source]
                                                                                  +property Z_val[source]

                                                                                  Number of valence electrons.

                                                                                  -ae_core_density()[source]
                                                                                  +ae_core_density()[source]

                                                                                  The all-electron radial density.

                                                                                  -ae_partial_waves()[source]
                                                                                  +ae_partial_waves()[source]

                                                                                  Dictionary with the AE partial waves indexed by state.

                                                                                  -property l_local[source]
                                                                                  +property l_local[source]

                                                                                  Angular momentum used for the local part.

                                                                                  -property l_max[source]
                                                                                  +property l_max[source]

                                                                                  Maximum angular momentum.

                                                                                  -property paw_radius[source]
                                                                                  +property paw_radius[source]

                                                                                  Radius of the PAW sphere in a.u.

                                                                                  -plot_densities(ax: plt.Axes = None, **kwargs)[source]
                                                                                  +plot_densities(ax: plt.Axes = None, **kwargs)[source]

                                                                                  Plot the PAW densities.

                                                                                  Parameters:
                                                                                  @@ -3409,7 +3404,7 @@

                                                                                  Submodules
                                                                                  -plot_projectors(ax: plt.Axes = None, fontsize=12, **kwargs)[source]
                                                                                  +plot_projectors(ax: plt.Axes = None, fontsize=12, **kwargs)[source]

                                                                                  Plot the PAW projectors.

                                                                                  Parameters:
                                                                                  @@ -3463,7 +3458,7 @@

                                                                                  Submodules
                                                                                  -plot_waves(ax: plt.Axes = None, fontsize=12, **kwargs)[source]
                                                                                  +plot_waves(ax: plt.Axes = None, fontsize=12, **kwargs)[source]

                                                                                  Plot the AE and the pseudo partial waves.

                                                                                  Parameters:
                                                                                  @@ -3520,43 +3515,43 @@

                                                                                  Submodules
                                                                                  -projector_functions()[source]
                                                                                  +projector_functions()[source]

                                                                                  Dictionary with the PAW projectors indexed by state.

                                                                                  -pseudo_core_density()[source]
                                                                                  +pseudo_core_density()[source]

                                                                                  The pseudized radial density.

                                                                                  -property pseudo_partial_waves[source]
                                                                                  +property pseudo_partial_waves[source]

                                                                                  Dictionary with the pseudo partial waves indexed by state.

                                                                                  -root()[source]
                                                                                  +root()[source]

                                                                                  Root tree of XML.

                                                                                  -property summary[source]
                                                                                  +property summary[source]

                                                                                  String summarizing the most important properties.

                                                                                  -property supports_soc[source]
                                                                                  +property supports_soc[source]

                                                                                  Here I assume that the ab-initio code can treat the SOC within the on-site approximation.

                                                                                  -yield_figs(**kwargs)[source]
                                                                                  +yield_figs(**kwargs)[source]

                                                                                  This function generates a predefined list of matplotlib figures with minimal input from the user.

                                                                                  @@ -3564,31 +3559,31 @@

                                                                                  Submodules
                                                                                  -class Pseudo[source]
                                                                                  +class Pseudo[source]

                                                                                  Bases: MSONable, ABC

                                                                                  Abstract base class defining the methods that must be implemented by the concrete pseudo-potential sub-classes.

                                                                                  -abstract property Z: int[source]
                                                                                  +abstract property Z: int[source]

                                                                                  The atomic number of the atom.

                                                                                  -abstract property Z_val: int[source]
                                                                                  +abstract property Z_val: int[source]

                                                                                  Valence charge.

                                                                                  -as_dict(**kwargs)[source]
                                                                                  +as_dict(**kwargs)[source]

                                                                                  Return dictionary for MSONable protocol.

                                                                                  -classmethod as_pseudo(obj: Self | str) → Self[source]
                                                                                  +classmethod as_pseudo(obj: Self | str) → Self[source]

                                                                                  Convert obj into a Pseudo.

                                                                                  Parameters:
                                                                                  @@ -3599,7 +3594,7 @@

                                                                                  Submodules
                                                                                  -as_tmpfile(tmpdir=None)[source]
                                                                                  +as_tmpfile(tmpdir=None)[source]

                                                                                  Copy the pseudopotential to a temporary a file and returns a new pseudopotential object. Useful for unit tests in which we have to change the content of the file.

                                                                                  @@ -3612,43 +3607,43 @@

                                                                                  Submodules
                                                                                  -property basename: str[source]
                                                                                  +property basename: str[source]

                                                                                  File basename.

                                                                                  -compute_md5()[source]
                                                                                  +compute_md5()[source]

                                                                                  Compute and return MD5 hash value.

                                                                                  -property djrepo_path[source]
                                                                                  +property djrepo_path[source]

                                                                                  The path of the djrepo file. None if file does not exist.

                                                                                  -property element: Element[source]
                                                                                  +property element: Element[source]

                                                                                  Pymatgen Element.

                                                                                  -property filepath: str[source]
                                                                                  +property filepath: str[source]

                                                                                  Absolute path to pseudopotential file.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Build instance from dictionary (MSONable protocol).

                                                                                  -classmethod from_file(filename: str) → Self[source]
                                                                                  +classmethod from_file(filename: str) → Self[source]

                                                                                  Build an instance of a concrete Pseudo subclass from filename. Note: the parser knows the concrete class that should be instantiated Client code should rely on the abstract interface provided by Pseudo.

                                                                                  @@ -3656,19 +3651,19 @@

                                                                                  Submodules
                                                                                  -property has_dojo_report[source]
                                                                                  +property has_dojo_report[source]

                                                                                  True if the pseudo has an associated DOJO_REPORT section.

                                                                                  -property has_hints[source]
                                                                                  +property has_hints[source]

                                                                                  True if self provides hints on the cutoff energy.

                                                                                  -hint_for_accuracy(accuracy='normal')[source]
                                                                                  +hint_for_accuracy(accuracy='normal')[source]

                                                                                  Get a Hint object with the suggested value of ecut [Ha] and pawecutdg [Ha] for the given accuracy. ecut and pawecutdg are set to zero if no hint is available.

                                                                                  @@ -3681,37 +3676,37 @@

                                                                                  Submodules
                                                                                  -property isnc: bool[source]
                                                                                  +property isnc: bool[source]

                                                                                  True if norm-conserving pseudopotential.

                                                                                  -property ispaw: bool[source]
                                                                                  +property ispaw: bool[source]

                                                                                  True if PAW pseudopotential.

                                                                                  -abstract property l_local: int[source]
                                                                                  +abstract property l_local: int[source]

                                                                                  Angular momentum used for the local part.

                                                                                  -abstract property l_max: int[source]
                                                                                  +abstract property l_max: int[source]

                                                                                  Maximum angular momentum.

                                                                                  -md5()[source]
                                                                                  +md5()[source]

                                                                                  MD5 hash value.

                                                                                  -open_pspsfile(ecut=20, pawecutdg=None)[source]
                                                                                  +open_pspsfile(ecut=20, pawecutdg=None)[source]

                                                                                  Calls Abinit to compute the internal tables for the application of the pseudopotential part. Returns PspsFile object providing methods to plot and analyze the data or None if file is not found or it’s not readable.

                                                                                  @@ -3727,32 +3722,32 @@

                                                                                  Submodules
                                                                                  -abstract property summary: str[source]
                                                                                  +abstract property summary: str[source]

                                                                                  String summarizing the most important properties.

                                                                                  -abstract property supports_soc[source]
                                                                                  +abstract property supports_soc[source]

                                                                                  True if the pseudo can be used in a calculation with spin-orbit coupling. Base classes should provide a concrete implementation that computes this value.

                                                                                  -property symbol: str[source]
                                                                                  +property symbol: str[source]

                                                                                  Element symbol.

                                                                                  -to_str(verbose=0) → str[source]
                                                                                  +to_str(verbose=0) → str[source]

                                                                                  String representation.

                                                                                  -property type: str[source]
                                                                                  +property type: str[source]

                                                                                  Type of pseudo.

                                                                                  @@ -3760,14 +3755,14 @@

                                                                                  Submodules
                                                                                  -exception PseudoParseError[source]
                                                                                  +exception PseudoParseError[source]

                                                                                  Bases: ParseError

                                                                                  Base Error class for the exceptions raised by PseudoParser.

                                                                                  -class PseudoParser[source]
                                                                                  +class PseudoParser[source]

                                                                                  Bases: object

                                                                                  Responsible for parsing pseudopotential files and returning pseudopotential objects.

                                                                                  @@ -3776,13 +3771,13 @@

                                                                                  Submodules
                                                                                  -Error[source]
                                                                                  +Error[source]

                                                                                  alias of PseudoParseError

                                                                                  -parse(filename)[source]
                                                                                  +parse(filename)[source]

                                                                                  Read and parse a pseudopotential file. Main entry point for client code.

                                                                                  Returns:
                                                                                  @@ -3793,31 +3788,31 @@

                                                                                  Submodules
                                                                                  -class ppdesc(pspcod: int, name: str, psp_type: str, format: None)[source]
                                                                                  +class ppdesc(pspcod: int, name: str, psp_type: str, format: None)[source]

                                                                                  Bases: NamedTuple

                                                                                  Supported values of pspcod.

                                                                                  Create new instance of ppdesc(pspcod, name, psp_type, format)

                                                                                  -format: None[source]
                                                                                  +format: None[source]

                                                                                  Alias for field number 3

                                                                                  -name: str[source]
                                                                                  +name: str[source]

                                                                                  Alias for field number 1

                                                                                  -psp_type: str[source]
                                                                                  +psp_type: str[source]

                                                                                  Alias for field number 2

                                                                                  -pspcod: int[source]
                                                                                  +pspcod: int[source]

                                                                                  Alias for field number 0

                                                                                  @@ -3825,7 +3820,7 @@

                                                                                  Submodules
                                                                                  -read_ppdesc(filename)[source]
                                                                                  +read_ppdesc(filename)[source]

                                                                                  Read the pseudopotential descriptor from filename.

                                                                                  Returns:
                                                                                  @@ -3839,7 +3834,7 @@

                                                                                  Submodules
                                                                                  -scan_directory(dirname, exclude_exts=(), exclude_fnames=())[source]
                                                                                  +scan_directory(dirname, exclude_exts=(), exclude_fnames=())[source]

                                                                                  Analyze the files contained in directory dirname.

                                                                                  Parameters:
                                                                                  @@ -3859,7 +3854,7 @@

                                                                                  Submodules
                                                                                  -class PseudoTable(pseudos: Sequence[Pseudo])[source]
                                                                                  +class PseudoTable(pseudos: Sequence[Pseudo])[source]

                                                                                  Bases: Sequence, MSONable

                                                                                  Define the pseudopotentials from the element table. Individidual elements are accessed by name, symbol or atomic number.

                                                                                  @@ -3876,7 +3871,7 @@

                                                                                  Submodules
                                                                                  -all_combinations_for_elements(element_symbols)[source]
                                                                                  +all_combinations_for_elements(element_symbols)[source]

                                                                                  Get a list with all the possible combination of pseudos for the given list of element_symbols. Each item is a list of pseudopotential objects.

                                                                                  @@ -3886,37 +3881,37 @@

                                                                                  Submodules
                                                                                  -property allnc: bool[source]
                                                                                  +property allnc: bool[source]

                                                                                  True if all pseudos are norm-conserving.

                                                                                  -property allpaw[source]
                                                                                  +property allpaw[source]

                                                                                  True if all pseudos are PAW.

                                                                                  -as_dict(**kwargs)[source]
                                                                                  +as_dict(**kwargs)[source]

                                                                                  Return dictionary for MSONable protocol.

                                                                                  -classmethod as_table(items)[source]
                                                                                  +classmethod as_table(items)[source]

                                                                                  Return an instance of PseudoTable from the iterable items.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Build instance from dictionary (MSONable protocol).

                                                                                  -classmethod from_dir(top, exts=None, exclude_dirs='_*') → Self | None[source]
                                                                                  +classmethod from_dir(top, exts=None, exclude_dirs='_*') → Self | None[source]

                                                                                  Find all pseudos in the directory tree starting from top.

                                                                                  Parameters:
                                                                                  @@ -3935,7 +3930,7 @@

                                                                                  Submodules
                                                                                  -get_pseudos_for_structure(structure: Structure)[source]
                                                                                  +get_pseudos_for_structure(structure: Structure)[source]

                                                                                  Get the list of Pseudo objects to be used for this Structure.

                                                                                  Parameters:
                                                                                  @@ -3952,13 +3947,13 @@

                                                                                  Submodules
                                                                                  -is_complete(zmax=118) → bool[source]
                                                                                  +is_complete(zmax=118) → bool[source]

                                                                                  True if table is complete i.e. all elements with Z < zmax have at least on pseudopotential.

                                                                                  -print_table(stream=<_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>, filter_function=None)[source]
                                                                                  +print_table(stream=<_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>, filter_function=None)[source]

                                                                                  A pretty ASCII printer for the periodic table, based on some filter_function.

                                                                                  Parameters:
                                                                                  @@ -3974,7 +3969,7 @@

                                                                                  Submodules
                                                                                  -pseudo_with_symbol(symbol, allow_multi=False)[source]
                                                                                  +pseudo_with_symbol(symbol, allow_multi=False)[source]

                                                                                  Get the pseudo with the given chemical symbol.

                                                                                  Parameters:
                                                                                  @@ -3992,7 +3987,7 @@

                                                                                  Submodules
                                                                                  -pseudos_with_symbols(symbols)[source]
                                                                                  +pseudos_with_symbols(symbols)[source]

                                                                                  Get the pseudos with the given chemical symbols.

                                                                                  Raises:
                                                                                  @@ -4003,7 +3998,7 @@

                                                                                  Submodules
                                                                                  -select(condition) → PseudoTable[source]
                                                                                  +select(condition) → PseudoTable[source]

                                                                                  Select only those pseudopotentials for which condition is True.

                                                                                  Parameters:
                                                                                  @@ -4020,20 +4015,20 @@

                                                                                  Submodules
                                                                                  -select_family(family)[source]
                                                                                  +select_family(family)[source]

                                                                                  Return PseudoTable with element belonging to the specified family, e.g. family=”alkaline”.

                                                                                  -select_rows(rows)[source]
                                                                                  +select_rows(rows)[source]

                                                                                  Get new class:PseudoTable object with pseudos in the given rows of the periodic table. rows can be either a int or a list of integers.

                                                                                  -select_symbols(symbols, ret_list=False)[source]
                                                                                  +select_symbols(symbols, ret_list=False)[source]

                                                                                  Get a PseudoTable with the pseudopotentials with the given list of chemical symbols.

                                                                                  Parameters:
                                                                                  @@ -4048,13 +4043,13 @@

                                                                                  Submodules
                                                                                  -sort_by_z()[source]
                                                                                  +sort_by_z()[source]

                                                                                  Return a new PseudoTable with pseudos sorted by Z.

                                                                                  -sorted(attrname, reverse=False)[source]
                                                                                  +sorted(attrname, reverse=False)[source]

                                                                                  Sort the table according to the value of attribute attrname.

                                                                                  Returns:
                                                                                  @@ -4068,19 +4063,19 @@

                                                                                  Submodules
                                                                                  -to_table(filter_function=None)[source]
                                                                                  +to_table(filter_function=None)[source]

                                                                                  Return string with data in tabular form.

                                                                                  -with_dojo_report()[source]
                                                                                  +with_dojo_report()[source]

                                                                                  Select pseudos containing the DOJO_REPORT section. Return new class:PseudoTable object.

                                                                                  -property zlist[source]
                                                                                  +property zlist[source]

                                                                                  Ordered list with the atomic numbers available in the table.

                                                                                  @@ -4088,20 +4083,20 @@

                                                                                  Submodules
                                                                                  -class RadialFunction(mesh: Any, values: NDArray)[source]
                                                                                  +class RadialFunction(mesh: Any, values: NDArray)[source]

                                                                                  Bases: NamedTuple

                                                                                  Radial Function class.

                                                                                  TODO: use RadialFunction from pseudo_dojo.

                                                                                  Create new instance of RadialFunction(mesh, values)

                                                                                  -mesh: Any[source]
                                                                                  +mesh: Any[source]

                                                                                  Alias for field number 0

                                                                                  -values: NDArray[source]
                                                                                  +values: NDArray[source]

                                                                                  Alias for field number 1

                                                                                  @@ -4109,13 +4104,13 @@

                                                                                  Submodules
                                                                                  -l2str(l_ang_mom)[source]
                                                                                  +l2str(l_ang_mom)[source]

                                                                                  Convert the angular momentum l (int) to string.

                                                                                  -str2l(s)[source]
                                                                                  +str2l(s)[source]

                                                                                  Convert a string to the angular momentum l (int).

                                                                                  @@ -4125,7 +4120,7 @@

                                                                                  Submodules
                                                                                  -class InputVariable(name: str, value, units: str = '', valperline: int = 3)[source]
                                                                                  +class InputVariable(name: str, value, units: str = '', valperline: int = 3)[source]

                                                                                  Bases: object

                                                                                  An Abinit input variable.

                                                                                  @@ -4140,51 +4135,51 @@

                                                                                  Submodules
                                                                                  -property basename[source]
                                                                                  +property basename[source]

                                                                                  The name trimmed of any dataset index.

                                                                                  -property dataset[source]
                                                                                  +property dataset[source]

                                                                                  The dataset index in string form.

                                                                                  -format_list(values, float_decimal=0)[source]
                                                                                  +format_list(values, float_decimal=0)[source]

                                                                                  Format a list of values into a string. The result might be spread among several lines.

                                                                                  -static format_list2d(values, float_decimal=0)[source]
                                                                                  +static format_list2d(values, float_decimal=0)[source]

                                                                                  Format a list of lists.

                                                                                  -static format_scalar(val, float_decimal=0)[source]
                                                                                  +static format_scalar(val, float_decimal=0)[source]

                                                                                  Format a single numerical value into a string with the appropriate number of decimal.

                                                                                  -get_value()[source]
                                                                                  +get_value()[source]

                                                                                  Return the value.

                                                                                  -property name[source]
                                                                                  +property name[source]

                                                                                  Name of the variable.

                                                                                  -property units[source]
                                                                                  +property units[source]

                                                                                  The units.

                                                                                  @@ -4192,7 +4187,7 @@

                                                                                  Submodules
                                                                                  -flatten(iterable)[source]
                                                                                  +flatten(iterable)[source]

                                                                                  Make an iterable flat, i.e. a 1d iterable object.

                                                                                  diff --git a/docs/pymatgen.io.aims.html b/docs/pymatgen.io.aims.html index 41900f18954..c6af1643ea7 100644 --- a/docs/pymatgen.io.aims.html +++ b/docs/pymatgen.io.aims.html @@ -1,25 +1,23 @@ + + - pymatgen.io.aims package — pymatgen 2025.1.23 documentation + pymatgen.io.aims package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                  - 2025.1.23 -
                                                                                  @@ -401,12 +396,12 @@

                                                                                  Submodules
                                                                                  -class AimsControlIn(_parameters: dict[str, Any] = <factory>)[source]
                                                                                  +class AimsControlIn(_parameters: dict[str, Any] = <factory>)[source]

                                                                                  Bases: MSONable

                                                                                  An FHI-aims control.in file.

                                                                                  -_parameters[source]
                                                                                  +_parameters[source]

                                                                                  The parameters dictionary containing all input flags (key) and values for the control.in file

                                                                                  @@ -418,13 +413,13 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[str, Any][source]
                                                                                  +as_dict() → dict[str, Any][source]

                                                                                  Get a dictionary representation of the geometry.in file.

                                                                                  -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]

                                                                                  Initialize from dictionary.

                                                                                  Parameters:
                                                                                  @@ -438,7 +433,7 @@

                                                                                  Submodules
                                                                                  -get_aims_control_parameter_str(key: str, value: Any, fmt: str) → str[source]
                                                                                  +get_aims_control_parameter_str(key: str, value: Any, fmt: str) → str[source]

                                                                                  Get the string needed to add a parameter to the control.in file.

                                                                                  Parameters:
                                                                                  @@ -459,7 +454,7 @@

                                                                                  Submodules
                                                                                  -get_content(structure: Structure | Molecule, verbose_header: bool = False, directory: str | Path | None = None) → str[source]
                                                                                  +get_content(structure: Structure | Molecule, verbose_header: bool = False, directory: str | Path | None = None) → str[source]

                                                                                  Get the content of the file.

                                                                                  Parameters:
                                                                                  @@ -481,7 +476,7 @@

                                                                                  Submodules
                                                                                  -get_species_block(structure: Structure | Molecule, basis_set: str | dict[str, str], species_dir: str | Path | None = None) → str[source]
                                                                                  +get_species_block(structure: Structure | Molecule, basis_set: str | dict[str, str], species_dir: str | Path | None = None) → str[source]

                                                                                  Get the basis set information for a structure

                                                                                  Parameters:
                                                                                  @@ -504,13 +499,13 @@

                                                                                  Submodules
                                                                                  -property parameters: dict[str, Any][source]
                                                                                  +property parameters: dict[str, Any][source]

                                                                                  The dictionary of input parameters for control.in.

                                                                                  -write_file(structure: Structure | Molecule, directory: str | Path | None = None, verbose_header: bool = False, overwrite: bool = False) → None[source]
                                                                                  +write_file(structure: Structure | Molecule, directory: str | Path | None = None, verbose_header: bool = False, overwrite: bool = False) → None[source]

                                                                                  Write the control.in file.

                                                                                  Parameters:
                                                                                  @@ -536,12 +531,12 @@

                                                                                  Submodules
                                                                                  -class AimsCube(type: str = <factory>, origin: Sequence[float] | Tuple3Floats = <factory>, edges: Sequence[Sequence[float]] = <factory>, points: Sequence[int] | Tuple3Ints = <factory>, format: str = 'cube', spin_state: int | None = None, kpoint: int | None = None, filename: str | None = None, elf_type: int | None = None)[source]
                                                                                  +class AimsCube(type: str = <factory>, origin: Sequence[float] | Tuple3Floats = <factory>, edges: Sequence[Sequence[float]] = <factory>, points: Sequence[int] | Tuple3Ints = <factory>, format: str = 'cube', spin_state: int | None = None, kpoint: int | None = None, filename: str | None = None, elf_type: int | None = None)[source]

                                                                                  Bases: MSONable

                                                                                  The FHI-aims cubes.

                                                                                  -type[source]
                                                                                  +type[source]

                                                                                  The value to be outputted as a cube file

                                                                                  Type:
                                                                                  @@ -552,7 +547,7 @@

                                                                                  Submodules
                                                                                  -origin[source]
                                                                                  +origin[source]

                                                                                  The origin of the cube

                                                                                  Type:
                                                                                  @@ -563,7 +558,7 @@

                                                                                  Submodules
                                                                                  -edges[source]
                                                                                  +edges[source]

                                                                                  Specifies the edges of a cube: dx, dy, dz dx (float): The length of the step in the x direction dy (float): The length of the step in the y direction @@ -577,7 +572,7 @@

                                                                                  Submodules
                                                                                  -points[source]
                                                                                  +points[source]

                                                                                  The number of points along each edge

                                                                                  @@ -589,7 +584,7 @@

                                                                                  Submodules
                                                                                  -spin_state[source]
                                                                                  +spin_state[source]

                                                                                  The spin-channel to use either 1 or 2

                                                                                  Type:
                                                                                  @@ -600,7 +595,7 @@

                                                                                  Submodules
                                                                                  -kpoint[source]
                                                                                  +kpoint[source]

                                                                                  The k-point to use (the index of the list printed from output k_point_list)

                                                                                  @@ -612,7 +607,7 @@

                                                                                  Submodules
                                                                                  -filename[source]
                                                                                  +filename[source]

                                                                                  The filename to use

                                                                                  Type:
                                                                                  @@ -623,7 +618,7 @@

                                                                                  Submodules
                                                                                  -format[source]
                                                                                  +format[source]

                                                                                  The format to output the cube file in: cube, gOpenMol, or xsf

                                                                                  Type:
                                                                                  @@ -634,7 +629,7 @@

                                                                                  Submodules
                                                                                  -elf_type[source]
                                                                                  +elf_type[source]

                                                                                  The type of electron localization function to use ( see FHI-aims manual)

                                                                                  @@ -646,39 +641,39 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[str, Any][source]
                                                                                  +as_dict() → dict[str, Any][source]

                                                                                  Get a dictionary representation of the geometry.in file.

                                                                                  -property control_block: str[source]
                                                                                  +property control_block: str[source]

                                                                                  The block of text for the control.in file of the Cube.

                                                                                  -edges: Sequence[Sequence[float]][source]
                                                                                  +edges: Sequence[Sequence[float]][source]
                                                                                  -elf_type: int | None = None[source]
                                                                                  +elf_type: int | None = None[source]
                                                                                  -filename: str | None = None[source]
                                                                                  +filename: str | None = None[source]
                                                                                  -format: str = 'cube'[source]
                                                                                  +format: str = 'cube'[source]
                                                                                  -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]

                                                                                  Initialize from dictionary.

                                                                                  Parameters:
                                                                                  @@ -692,39 +687,39 @@

                                                                                  Submodules
                                                                                  -kpoint: int | None = None[source]
                                                                                  +kpoint: int | None = None[source]

                                                                                  -origin: Sequence[float] | Tuple3Floats[source]
                                                                                  +origin: Sequence[float] | Tuple3Floats[source]
                                                                                  -points: Sequence[int] | Tuple3Ints[source]
                                                                                  +points: Sequence[int] | Tuple3Ints[source]
                                                                                  -spin_state: int | None = None[source]
                                                                                  +spin_state: int | None = None[source]
                                                                                  -type: str[source]
                                                                                  +type: str[source]
                                                                                  -class AimsGeometryIn(_content: str, _structure: Structure | Molecule)[source]
                                                                                  +class AimsGeometryIn(_content: str, _structure: Structure | Molecule)[source]

                                                                                  Bases: MSONable

                                                                                  Representation of an aims geometry.in file.

                                                                                  -_content[source]
                                                                                  +_content[source]

                                                                                  The content of the input file

                                                                                  Type:
                                                                                  @@ -735,7 +730,7 @@

                                                                                  Submodules
                                                                                  -_structure[source]
                                                                                  +_structure[source]

                                                                                  The structure or molecule representation of the file

                                                                                  @@ -747,19 +742,19 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[str, Any][source]
                                                                                  +as_dict() → dict[str, Any][source]

                                                                                  Get a dictionary representation of the geometry.in file.

                                                                                  -property content: str[source]
                                                                                  +property content: str[source]

                                                                                  Access the contents of the file.

                                                                                  -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]

                                                                                  Initialize from dictionary.

                                                                                  Parameters:
                                                                                  @@ -773,7 +768,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_file(filepath: str | Path) → Self[source]
                                                                                  +classmethod from_file(filepath: str | Path) → Self[source]

                                                                                  Create an AimsGeometryIn from an input file.

                                                                                  Parameters:
                                                                                  @@ -790,7 +785,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_str(contents: str) → Self[source]
                                                                                  +classmethod from_str(contents: str) → Self[source]

                                                                                  Create an input from the content of an input file.

                                                                                  Parameters:
                                                                                  @@ -804,7 +799,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_structure(structure: Structure | Molecule) → Self[source]
                                                                                  +classmethod from_structure(structure: Structure | Molecule) → Self[source]

                                                                                  Construct an input file from an input structure.

                                                                                  Parameters:
                                                                                  @@ -821,7 +816,7 @@

                                                                                  Submodules
                                                                                  -get_header(filename: str) → str[source]
                                                                                  +get_header(filename: str) → str[source]

                                                                                  A header of geometry.in file

                                                                                  Parameters:
                                                                                  @@ -832,13 +827,13 @@

                                                                                  Submodules
                                                                                  -property structure: Structure | Molecule[source]
                                                                                  +property structure: Structure | Molecule[source]

                                                                                  Access structure for the file.

                                                                                  -write_file(directory: str | Path | None = None, overwrite: bool = False) → None[source]
                                                                                  +write_file(directory: str | Path | None = None, overwrite: bool = False) → None[source]

                                                                                  Write the geometry.in file.

                                                                                  Parameters:
                                                                                  @@ -854,12 +849,12 @@

                                                                                  Submodules
                                                                                  -class AimsSpeciesFile(data: str = '', label: str | None = None)[source]
                                                                                  +class AimsSpeciesFile(data: str = '', label: str | None = None)[source]

                                                                                  Bases: object

                                                                                  An FHI-aims single species’ defaults file.

                                                                                  -data[source]
                                                                                  +data[source]

                                                                                  A string of the complete species defaults file

                                                                                  Type:
                                                                                  @@ -870,7 +865,7 @@

                                                                                  Submodules
                                                                                  -label[source]
                                                                                  +label[source]

                                                                                  A string representing the name of species

                                                                                  Type:
                                                                                  @@ -881,29 +876,29 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[str, Any][source]
                                                                                  +as_dict() → dict[str, Any][source]

                                                                                  Dictionary representation of the species’ defaults file.

                                                                                  -data: str = ''[source]
                                                                                  +data: str = ''[source]
                                                                                  -property element: str[source]
                                                                                  +property element: str[source]
                                                                                  -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]

                                                                                  Deserialization of the AimsSpeciesFile object

                                                                                  -classmethod from_element_and_basis_name(element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None) → Self[source]
                                                                                  +classmethod from_element_and_basis_name(element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None) → Self[source]

                                                                                  Initialize from element and basis names.

                                                                                  Parameters:
                                                                                  @@ -923,7 +918,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_file(filename: str, label: str | None = None) → Self[source]
                                                                                  +classmethod from_file(filename: str, label: str | None = None) → Self[source]

                                                                                  Initialize from file.

                                                                                  Parameters:
                                                                                  @@ -940,14 +935,14 @@

                                                                                  Submodules
                                                                                  -label: str | None = None[source]
                                                                                  +label: str | None = None[source]

                                                                                  -class SpeciesDefaults(labels: Sequence[str], basis_set: str | dict[str, str], *, species_dir: str | Path | None = None, elements: dict[str, str] | None = None)[source]
                                                                                  +class SpeciesDefaults(labels: Sequence[str], basis_set: str | dict[str, str], *, species_dir: str | Path | None = None, elements: dict[str, str] | None = None)[source]

                                                                                  Bases: list, MSONable

                                                                                  A list containing a set of species’ defaults objects with methods to read and write them to files

                                                                                  @@ -966,19 +961,19 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict[str, Any]) → SpeciesDefaults[source]
                                                                                  +classmethod from_dict(dct: dict[str, Any]) → SpeciesDefaults[source]

                                                                                  Deserialization of the SpeciesDefaults object

                                                                                  -classmethod from_structure(struct: Structure | Molecule, basis_set: str | dict[str, str], species_dir: str | Path | None = None)[source]
                                                                                  +classmethod from_structure(struct: Structure | Molecule, basis_set: str | dict[str, str], species_dir: str | Path | None = None)[source]

                                                                                  Initialize species defaults from a structure.

                                                                                  -to_dict()[source]
                                                                                  +to_dict()[source]

                                                                                  Dictionary representation of the species’ defaults

                                                                                  @@ -990,7 +985,7 @@

                                                                                  Submodules
                                                                                  -class AimsOutput(results: Molecule | Structure | Sequence[Molecule | Structure], metadata: dict[str, Any], structure_summary: dict[str, Any])[source]
                                                                                  +class AimsOutput(results: Molecule | Structure | Sequence[Molecule | Structure], metadata: dict[str, Any], structure_summary: dict[str, Any])[source]

                                                                                  Bases: MSONable

                                                                                  The main output file for FHI-aims.

                                                                                  @@ -1007,73 +1002,73 @@

                                                                                  Submodules
                                                                                  -property aims_version: str[source]
                                                                                  +property aims_version: str[source]

                                                                                  The version of FHI-aims used for the calculation.

                                                                                  -property all_forces: list[list[Vector3D]][source]
                                                                                  +property all_forces: list[list[Vector3D]][source]

                                                                                  The forces for all images in the calculation.

                                                                                  -as_dict() → dict[str, Any][source]
                                                                                  +as_dict() → dict[str, Any][source]

                                                                                  Create a dict representation of the outputs for MSONable.

                                                                                  -property band_gap: float[source]
                                                                                  +property band_gap: float[source]

                                                                                  The band gap for the final structure in the calculation.

                                                                                  -property cbm: float[source]
                                                                                  +property cbm: float[source]

                                                                                  The LUMO level for the final structure in the calculation.

                                                                                  -property completed: bool[source]
                                                                                  +property completed: bool[source]

                                                                                  Did the calculation complete.

                                                                                  -property direct_band_gap: float[source]
                                                                                  +property direct_band_gap: float[source]

                                                                                  The direct band gap for the final structure in the calculation.

                                                                                  -property fermi_energy: float[source]
                                                                                  +property fermi_energy: float[source]

                                                                                  The Fermi energy for the final structure in the calculation.

                                                                                  -property final_energy: float[source]
                                                                                  +property final_energy: float[source]

                                                                                  The total energy for the final structure in the calculation.

                                                                                  -property final_structure: Structure | Molecule[source]
                                                                                  +property final_structure: Structure | Molecule[source]

                                                                                  The final structure for the calculation.

                                                                                  -property forces: Sequence[Vector3D] | None[source]
                                                                                  +property forces: Sequence[Vector3D] | None[source]

                                                                                  The forces for the final image of the calculation.

                                                                                  -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]

                                                                                  Construct an AimsOutput from a dictionary.

                                                                                  Parameters:
                                                                                  @@ -1087,7 +1082,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_outfile(outfile: str | Path) → Self[source]
                                                                                  +classmethod from_outfile(outfile: str | Path) → Self[source]

                                                                                  Construct an AimsOutput from an output file.

                                                                                  Parameters:
                                                                                  @@ -1101,7 +1096,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_str(content: str) → Self[source]
                                                                                  +classmethod from_str(content: str) → Self[source]

                                                                                  Construct an AimsOutput from an output file.

                                                                                  Parameters:
                                                                                  @@ -1115,7 +1110,7 @@

                                                                                  Submodules
                                                                                  -get_results_for_image(image_ind: int) → Structure | Molecule[source]
                                                                                  +get_results_for_image(image_ind: int) → Structure | Molecule[source]

                                                                                  Get the results dictionary for a particular image or slice of images.

                                                                                  Parameters:
                                                                                  @@ -1129,49 +1124,49 @@

                                                                                  Submodules
                                                                                  -property initial_structure: Structure | Molecule[source]
                                                                                  +property initial_structure: Structure | Molecule[source]

                                                                                  The initial structure for the calculations.

                                                                                  -property metadata: dict[str, Any][source]
                                                                                  +property metadata: dict[str, Any][source]

                                                                                  The system metadata.

                                                                                  -property n_images: int[source]
                                                                                  +property n_images: int[source]

                                                                                  The number of images in results.

                                                                                  -property stress: Matrix3D[source]
                                                                                  +property stress: Matrix3D[source]

                                                                                  The stress for the final image of the calculation.

                                                                                  -property stresses: Sequence[Matrix3D] | None[source]
                                                                                  +property stresses: Sequence[Matrix3D] | None[source]

                                                                                  The atomic virial stresses for the final image of the calculation.

                                                                                  -property structure_summary: dict[str, Any][source]
                                                                                  +property structure_summary: dict[str, Any][source]

                                                                                  The summary of the material/molecule that the calculations represent.

                                                                                  -property structures: Sequence[Structure | Molecule][source]
                                                                                  +property structures: Sequence[Structure | Molecule][source]

                                                                                  All images in the output file.

                                                                                  -property vbm: float[source]
                                                                                  +property vbm: float[source]

                                                                                  The HOMO level for the final structure in the calculation.

                                                                                  @@ -1183,7 +1178,7 @@

                                                                                  Submodules
                                                                                  -class AimsOutCalcChunk(lines: list[str], header: AimsOutHeaderChunk)[source]
                                                                                  +class AimsOutCalcChunk(lines: list[str], header: AimsOutHeaderChunk)[source]

                                                                                  Bases: AimsOutChunk

                                                                                  A part of the aims.out file corresponding to a single structure.

                                                                                  Construct the AimsOutCalcChunk.

                                                                                  @@ -1198,235 +1193,235 @@

                                                                                  Submodules
                                                                                  -property E_f: float | None[source]
                                                                                  +property E_f: float | None[source]

                                                                                  The Fermi energy.

                                                                                  -property cbm: float[source]
                                                                                  +property cbm: float[source]

                                                                                  The conduction band minimnum.

                                                                                  -property converged: bool[source]
                                                                                  +property converged: bool[source]

                                                                                  True if the calculation is converged.

                                                                                  -property coords: list[Vector3D][source]
                                                                                  +property coords: list[Vector3D][source]

                                                                                  The cartesian coordinates of the atoms.

                                                                                  -property dielectric_tensor: Matrix3D | None[source]
                                                                                  +property dielectric_tensor: Matrix3D | None[source]

                                                                                  The dielectric tensor from the aims.out file.

                                                                                  -property dipole: Vector3D | None[source]
                                                                                  +property dipole: Vector3D | None[source]

                                                                                  The electric dipole moment from the aims.out file.

                                                                                  -property direct_gap: float[source]
                                                                                  +property direct_gap: float[source]

                                                                                  The direct bandgap.

                                                                                  -property electronic_temperature: float[source]
                                                                                  +property electronic_temperature: float[source]

                                                                                  The electronic temperature for the chunk.

                                                                                  -property energy: float[source]
                                                                                  +property energy: float[source]

                                                                                  The energy from the aims.out file.

                                                                                  -property forces: ndarray | None[source]
                                                                                  +property forces: ndarray | None[source]

                                                                                  The forces from the aims.out file.

                                                                                  -property free_energy: float | None[source]
                                                                                  +property free_energy: float | None[source]

                                                                                  The free energy of the calculation.

                                                                                  -property gap: float[source]
                                                                                  +property gap: float[source]

                                                                                  The band gap.

                                                                                  -property hirshfeld_atomic_dipoles: Sequence[Vector3D] | None[source]
                                                                                  +property hirshfeld_atomic_dipoles: Sequence[Vector3D] | None[source]

                                                                                  The Hirshfeld atomic dipoles of the system.

                                                                                  -property hirshfeld_charges: Sequence[float] | None[source]
                                                                                  +property hirshfeld_charges: Sequence[float] | None[source]

                                                                                  The Hirshfeld charges of the system.

                                                                                  -property hirshfeld_dipole: None | Vector3D[source]
                                                                                  +property hirshfeld_dipole: None | Vector3D[source]

                                                                                  The Hirshfeld dipole of the system.

                                                                                  -property hirshfeld_volumes: Sequence[float] | None[source]
                                                                                  +property hirshfeld_volumes: Sequence[float] | None[source]

                                                                                  The Hirshfeld atomic dipoles of the system.

                                                                                  -property initial_lattice: Lattice | None[source]
                                                                                  +property initial_lattice: Lattice | None[source]

                                                                                  The initial Lattice of the structure.

                                                                                  -property initial_structure: Structure | Molecule[source]
                                                                                  +property initial_structure: Structure | Molecule[source]

                                                                                  The initial structure for the calculation.

                                                                                  -property is_metallic: bool[source]
                                                                                  +property is_metallic: bool[source]

                                                                                  Is the system is metallic.

                                                                                  -property k_point_weights: Sequence[float][source]
                                                                                  +property k_point_weights: Sequence[float][source]

                                                                                  The k-point weights for the calculation.

                                                                                  -property k_points: Sequence[Vector3D][source]
                                                                                  +property k_points: Sequence[Vector3D][source]

                                                                                  All k-points listed in the calculation.

                                                                                  -property lattice: Lattice[source]
                                                                                  +property lattice: Lattice[source]

                                                                                  The Lattice object for the structure.

                                                                                  -property magmom: float | None[source]
                                                                                  +property magmom: float | None[source]

                                                                                  The magnetic moment of the structure.

                                                                                  -property mulliken_charges: Sequence[float] | None[source]
                                                                                  +property mulliken_charges: Sequence[float] | None[source]

                                                                                  The Mulliken charges of the system

                                                                                  -property mulliken_spins: Sequence[float] | None[source]
                                                                                  +property mulliken_spins: Sequence[float] | None[source]

                                                                                  The Mulliken spins of the system

                                                                                  -property n_atoms: int[source]
                                                                                  +property n_atoms: int[source]

                                                                                  The number of atoms in the structure.

                                                                                  -property n_bands: int[source]
                                                                                  +property n_bands: int[source]

                                                                                  The number of Kohn-Sham states for the chunk.

                                                                                  -property n_electrons: int[source]
                                                                                  +property n_electrons: int[source]

                                                                                  The number of electrons for the chunk.

                                                                                  -property n_iter: int | None[source]
                                                                                  +property n_iter: int | None[source]

                                                                                  The number of steps needed to converge the SCF cycle for the chunk.

                                                                                  -property n_k_points: int[source]
                                                                                  +property n_k_points: int[source]

                                                                                  The number of k_ppoints for the calculation.

                                                                                  -property n_spins: int[source]
                                                                                  +property n_spins: int[source]

                                                                                  The number of spin channels for the chunk.

                                                                                  -property polarization: Vector3D | None[source]
                                                                                  +property polarization: Vector3D | None[source]

                                                                                  The polarization vector from the aims.out file.

                                                                                  -property results: dict[str, Any][source]
                                                                                  +property results: dict[str, Any][source]

                                                                                  Convert an AimsOutChunk to a Results Dictionary.

                                                                                  -property species: list[str][source]
                                                                                  +property species: list[str][source]

                                                                                  The list of atomic symbols for all atoms in the structure.

                                                                                  -property stress: Matrix3D | None[source]
                                                                                  +property stress: Matrix3D | None[source]

                                                                                  The stress from the aims.out file and convert to kBar.

                                                                                  -property stresses: ndarray | None[source]
                                                                                  +property stresses: ndarray | None[source]

                                                                                  The stresses from the aims.out file and convert to kBar.

                                                                                  -property structure: Structure | Molecule[source]
                                                                                  +property structure: Structure | Molecule[source]

                                                                                  The pytmagen SiteCollection of the chunk.

                                                                                  -property vbm: float[source]
                                                                                  +property vbm: float[source]

                                                                                  The valance band maximum.

                                                                                  -property velocities: list[Vector3D][source]
                                                                                  +property velocities: list[Vector3D][source]

                                                                                  The velocities of the atoms.

                                                                                  @@ -1434,12 +1429,12 @@

                                                                                  Submodules
                                                                                  -class AimsOutChunk(lines: list[str] = <factory>)[source]
                                                                                  +class AimsOutChunk(lines: list[str] = <factory>)[source]

                                                                                  Bases: object

                                                                                  Base class for AimsOutChunks.

                                                                                  -lines[source]
                                                                                  +lines[source]

                                                                                  The list of all lines in the chunk

                                                                                  Type:
                                                                                  @@ -1450,12 +1445,12 @@

                                                                                  Submodules
                                                                                  -lines: list[str][source]
                                                                                  +lines: list[str][source]

                                                                                  -parse_scalar(property: str) → float | None[source]
                                                                                  +parse_scalar(property: str) → float | None[source]

                                                                                  Parse a scalar property from the chunk.

                                                                                  Parameters:
                                                                                  @@ -1469,7 +1464,7 @@

                                                                                  Submodules
                                                                                  -reverse_search_for(keys: list[str], line_start: int = 0) → int[source]
                                                                                  +reverse_search_for(keys: list[str], line_start: int = 0) → int[source]

                                                                                  Find the last time one of the keys appears in self.lines.

                                                                                  Parameters:
                                                                                  @@ -1486,7 +1481,7 @@

                                                                                  Submodules
                                                                                  -search_for_all(key: str, line_start: int = 0, line_end: int = -1) → list[int][source]
                                                                                  +search_for_all(key: str, line_start: int = 0, line_end: int = -1) → list[int][source]

                                                                                  Find the all times the key appears in self.lines.

                                                                                  Parameters:
                                                                                  @@ -1506,84 +1501,84 @@

                                                                                  Submodules
                                                                                  -class AimsOutHeaderChunk(lines: list[str] = <factory>, _cache: dict[str, Any] = <factory>)[source]
                                                                                  +class AimsOutHeaderChunk(lines: list[str] = <factory>, _cache: dict[str, Any] = <factory>)[source]

                                                                                  Bases: AimsOutChunk

                                                                                  The header of the aims.out file containing general information.

                                                                                  -property aims_uuid: str[source]
                                                                                  +property aims_uuid: str[source]

                                                                                  The aims-uuid for the calculation.

                                                                                  -property build_type: list[str][source]
                                                                                  +property build_type: list[str][source]

                                                                                  The optional build flags passed to cmake.

                                                                                  -property c_compiler: str | None[source]
                                                                                  +property c_compiler: str | None[source]

                                                                                  The C compiler used to make FHI-aims.

                                                                                  -property c_compiler_flags: str | None[source]
                                                                                  +property c_compiler_flags: str | None[source]

                                                                                  The C compiler flags used to make FHI-aims.

                                                                                  -property commit_hash: str[source]
                                                                                  +property commit_hash: str[source]

                                                                                  The commit hash for the FHI-aims version.

                                                                                  -property electronic_temperature: float[source]
                                                                                  +property electronic_temperature: float[source]

                                                                                  The electronic temperature for the chunk.

                                                                                  -property fortran_compiler: str | None[source]
                                                                                  +property fortran_compiler: str | None[source]

                                                                                  The fortran compiler used to make FHI-aims.

                                                                                  -property fortran_compiler_flags: str | None[source]
                                                                                  +property fortran_compiler_flags: str | None[source]

                                                                                  The fortran compiler flags used to make FHI-aims.

                                                                                  -property header_summary: dict[str, Any][source]
                                                                                  +property header_summary: dict[str, Any][source]

                                                                                  Dictionary summarizing the information inside the header.

                                                                                  -property initial_charges: Sequence[float][source]
                                                                                  +property initial_charges: Sequence[float][source]

                                                                                  The initial charges for the structure.

                                                                                  -property initial_lattice: Lattice | None[source]
                                                                                  +property initial_lattice: Lattice | None[source]

                                                                                  The initial lattice vectors from the aims.out file.

                                                                                  -property initial_magnetic_moments: Sequence[float][source]
                                                                                  +property initial_magnetic_moments: Sequence[float][source]

                                                                                  The initial magnetic Moments.

                                                                                  -property initial_structure: Structure | Molecule[source]
                                                                                  +property initial_structure: Structure | Molecule[source]

                                                                                  The initial structure.

                                                                                  Using the FHI-aims output file recreate the initial structure for the calculation.

                                                                                  @@ -1591,78 +1586,78 @@

                                                                                  Submodules
                                                                                  -property is_md: bool[source]
                                                                                  +property is_md: bool[source]

                                                                                  Is the output for a molecular dynamics calculation?

                                                                                  -property is_relaxation: bool[source]
                                                                                  +property is_relaxation: bool[source]

                                                                                  Is the output for a relaxation?

                                                                                  -property k_point_weights: Sequence[float][source]
                                                                                  +property k_point_weights: Sequence[float][source]

                                                                                  The k-point weights for the calculation.

                                                                                  -property k_points: Sequence[Vector3D][source]
                                                                                  +property k_points: Sequence[Vector3D][source]

                                                                                  All k-points listed in the calculation.

                                                                                  -lines: list[str][source]
                                                                                  +lines: list[str][source]
                                                                                  -property linked_against: list[str][source]
                                                                                  +property linked_against: list[str][source]

                                                                                  All libraries used to link the FHI-aims executable.

                                                                                  -property metadata_summary: dict[str, list[str] | str | None][source]
                                                                                  +property metadata_summary: dict[str, list[str] | str | None][source]

                                                                                  Dictionary containing all metadata for FHI-aims build.

                                                                                  -property n_atoms: int[source]
                                                                                  +property n_atoms: int[source]

                                                                                  The number of atoms for the material.

                                                                                  -property n_bands: int | None[source]
                                                                                  +property n_bands: int | None[source]

                                                                                  The number of Kohn-Sham states for the chunk.

                                                                                  -property n_electrons: int | None[source]
                                                                                  +property n_electrons: int | None[source]

                                                                                  The number of electrons for the chunk.

                                                                                  -property n_k_points: int | None[source]
                                                                                  +property n_k_points: int | None[source]

                                                                                  The number of k_ppoints for the calculation.

                                                                                  -property n_spins: int | None[source]
                                                                                  +property n_spins: int | None[source]

                                                                                  The number of spin channels for the chunk.

                                                                                  -property version_number: str[source]
                                                                                  +property version_number: str[source]

                                                                                  The commit hash for the FHI-aims version.

                                                                                  @@ -1670,7 +1665,7 @@

                                                                                  Submodules
                                                                                  -exception AimsParseError(message: str)[source]
                                                                                  +exception AimsParseError(message: str)[source]

                                                                                  Bases: Exception

                                                                                  Exception raised if an error occurs when parsing an Aims output file.

                                                                                  Initialize the error with the message, message.

                                                                                  @@ -1678,14 +1673,14 @@

                                                                                  Submodules
                                                                                  -exception ParseError[source]
                                                                                  +exception ParseError[source]

                                                                                  Bases: Exception

                                                                                  Parse error during reading of a file.

                                                                                  -check_convergence(chunks: list[AimsOutCalcChunk], non_convergence_ok: bool = False) → bool[source]
                                                                                  +check_convergence(chunks: list[AimsOutCalcChunk], non_convergence_ok: bool = False) → bool[source]

                                                                                  Check if the aims output file is for a converged calculation.

                                                                                  Parameters:
                                                                                  @@ -1704,7 +1699,7 @@

                                                                                  Submodules
                                                                                  -get_aims_out_chunks(content: str | TextIOWrapper, header_chunk: AimsOutHeaderChunk) → Generator[source]
                                                                                  +get_aims_out_chunks(content: str | TextIOWrapper, header_chunk: AimsOutHeaderChunk) → Generator[source]

                                                                                  Yield unprocessed chunks (header, lines) for each AimsOutChunk image.

                                                                                  Parameters:
                                                                                  @@ -1721,7 +1716,7 @@

                                                                                  Submodules
                                                                                  -get_header_chunk(content: str | TextIOWrapper) → AimsOutHeaderChunk[source]
                                                                                  +get_header_chunk(content: str | TextIOWrapper) → AimsOutHeaderChunk[source]

                                                                                  Get the header chunk for an output.

                                                                                  Parameters:
                                                                                  @@ -1735,7 +1730,7 @@

                                                                                  Submodules
                                                                                  -get_lines(content: str | TextIOWrapper) → list[str][source]
                                                                                  +get_lines(content: str | TextIOWrapper) → list[str][source]

                                                                                  Get a list of lines from a str or file of content.

                                                                                  Parameters:
                                                                                  @@ -1749,7 +1744,7 @@

                                                                                  Submodules
                                                                                  -read_aims_header_info(filename: str | Path) → tuple[dict[str, None | list[str] | str], dict[str, Any]][source]
                                                                                  +read_aims_header_info(filename: str | Path) → tuple[dict[str, None | list[str] | str], dict[str, Any]][source]

                                                                                  Read the FHI-aims header information.

                                                                                  Parameters:
                                                                                  @@ -1763,7 +1758,7 @@

                                                                                  Submodules
                                                                                  -read_aims_header_info_from_content(content: str) → tuple[dict[str, list[str] | None | str], dict[str, Any]][source]
                                                                                  +read_aims_header_info_from_content(content: str) → tuple[dict[str, list[str] | None | str], dict[str, Any]][source]

                                                                                  Read the FHI-aims header information.

                                                                                  Parameters:
                                                                                  @@ -1777,7 +1772,7 @@

                                                                                  Submodules
                                                                                  -read_aims_output(filename: str | Path, index: int | slice = -1, non_convergence_ok: bool = False) → Structure | Molecule | Sequence[Structure | Molecule][source]
                                                                                  +read_aims_output(filename: str | Path, index: int | slice = -1, non_convergence_ok: bool = False) → Structure | Molecule | Sequence[Structure | Molecule][source]

                                                                                  Import FHI-aims output files with all data available.

                                                                                  Includes all structures for relaxations and MD runs with FHI-aims

                                                                                  @@ -1796,7 +1791,7 @@

                                                                                  Submodules
                                                                                  -read_aims_output_from_content(content: str, index: int | slice = -1, non_convergence_ok: bool = False) → Structure | Molecule | Sequence[Structure | Molecule][source]
                                                                                  +read_aims_output_from_content(content: str, index: int | slice = -1, non_convergence_ok: bool = False) → Structure | Molecule | Sequence[Structure | Molecule][source]

                                                                                  Read and aims output file from the content of a file.

                                                                                  Parameters:
                                                                                  diff --git a/docs/pymatgen.io.aims.sets.html b/docs/pymatgen.io.aims.sets.html index 42b0259d7eb..32e0d3480d3 100644 --- a/docs/pymatgen.io.aims.sets.html +++ b/docs/pymatgen.io.aims.sets.html @@ -1,25 +1,23 @@ + + - pymatgen.io.aims.sets package — pymatgen 2025.1.23 documentation + pymatgen.io.aims.sets package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                  - 2025.1.23 -
                                                                                  @@ -196,12 +191,12 @@

                                                                                  Submodules
                                                                                  -class AimsInputGenerator(user_params: dict[str, ~typing.Any] = <factory>, user_kpoints_settings: dict[str, ~typing.Any] = <factory>, use_structure_charge: bool = False)[source]
                                                                                  +class AimsInputGenerator(user_params: dict[str, ~typing.Any] = <factory>, user_kpoints_settings: dict[str, ~typing.Any] = <factory>, use_structure_charge: bool = False)[source]

                                                                                  Bases: InputGenerator

                                                                                  A class to generate Aims input sets.

                                                                                  -user_params[source]
                                                                                  +user_params[source]

                                                                                  Updates the default parameters for the FHI-aims calculator

                                                                                  @@ -213,7 +208,7 @@

                                                                                  Submodules
                                                                                  -user_kpoints_settings[source]
                                                                                  +user_kpoints_settings[source]

                                                                                  The settings used to create the k-grid parameters for FHI-aims

                                                                                  @@ -225,7 +220,7 @@

                                                                                  Submodules
                                                                                  -use_structure_charge[source]
                                                                                  +use_structure_charge[source]

                                                                                  If set to True, then the overall charge of the structure (structure.charge) is used to set the charge variable in the control.in. Default is False.

                                                                                  @@ -238,7 +233,7 @@

                                                                                  Submodules
                                                                                  -d2k(structure: Structure, kpt_density: float | tuple[float, float, float] = 5.0, even: bool = True) → Iterable[float][source]
                                                                                  +d2k(structure: Structure, kpt_density: float | tuple[float, float, float] = 5.0, even: bool = True) → Iterable[float][source]

                                                                                  Convert k-point density to Monkhorst-Pack grid size.

                                                                                  inspired by [ase.calculators.calculator.kptdensity2monkhorstpack]

                                                                                  @@ -262,7 +257,7 @@

                                                                                  Submodules
                                                                                  -static d2k_recip_cell(recip_cell: np.ndarray, pbc: Sequence[bool], kpt_density: float | tuple[float, float, float] = 5.0, even: bool = True) → Sequence[int][source]
                                                                                  +static d2k_recip_cell(recip_cell: np.ndarray, pbc: Sequence[bool], kpt_density: float | tuple[float, float, float] = 5.0, even: bool = True) → Sequence[int][source]

                                                                                  Convert k-point density to Monkhorst-Pack grid size.

                                                                                  Parameters:
                                                                                  @@ -288,7 +283,7 @@

                                                                                  Submodules
                                                                                  -get_input_set(structure: Structure | Molecule | None = None, prev_dir: PathLike | None = None, properties: list[str] | None = None) → AimsInputSet[source]
                                                                                  +get_input_set(structure: Structure | Molecule | None = None, prev_dir: PathLike | None = None, properties: list[str] | None = None) → AimsInputSet[source]

                                                                                  Generate an AimsInputSet object.

                                                                                  Parameters:
                                                                                  @@ -310,7 +305,7 @@

                                                                                  Submodules
                                                                                  -get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Any][source]
                                                                                  +get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Any][source]

                                                                                  Update the parameters for a given calculation type.

                                                                                  Parameters:
                                                                                  @@ -330,7 +325,7 @@

                                                                                  Submodules
                                                                                  -k2d(structure: Structure, k_grid: ndarray[int])[source]
                                                                                  +k2d(structure: Structure, k_grid: ndarray[int])[source]

                                                                                  Generate the kpoint density in each direction from given k_grid.

                                                                                  Parameters:
                                                                                  @@ -352,24 +347,24 @@

                                                                                  Submodules
                                                                                  -use_structure_charge: bool = False[source]
                                                                                  +use_structure_charge: bool = False[source]

                                                                                  -user_kpoints_settings: dict[str, Any][source]
                                                                                  +user_kpoints_settings: dict[str, Any][source]
                                                                                  -user_params: dict[str, Any][source]
                                                                                  +user_params: dict[str, Any][source]

                                                                                  -class AimsInputSet(parameters: dict[str, Any], structure: Structure | Molecule, properties: Sequence[str] = ('energy', 'free_energy'))[source]
                                                                                  +class AimsInputSet(parameters: dict[str, Any], structure: Structure | Molecule, properties: Sequence[str] = ('energy', 'free_energy'))[source]

                                                                                  Bases: InputSet

                                                                                  A class to represent a set of Aims inputs.

                                                                                  Construct the AimsInputSet.

                                                                                  @@ -385,19 +380,19 @@

                                                                                  Submodules
                                                                                  -property control_in: str | slice | InputFile[source]
                                                                                  +property control_in: str | slice | InputFile[source]

                                                                                  The control.in file contents.

                                                                                  -property geometry_in: str | slice | InputFile[source]
                                                                                  +property geometry_in: str | slice | InputFile[source]

                                                                                  The geometry.in file contents.

                                                                                  -get_input_files() → tuple[str, str][source]
                                                                                  +get_input_files() → tuple[str, str][source]

                                                                                  Get the input file contents for the calculation.

                                                                                  Returns:
                                                                                  @@ -411,13 +406,13 @@

                                                                                  Submodules
                                                                                  -property params_json: str | slice | InputFile[source]
                                                                                  +property params_json: str | slice | InputFile[source]

                                                                                  The JSON representation of the parameters dict.

                                                                                  -remove_parameters(keys: Iterable[str] | str, strict: bool = True) → dict[str, Any][source]
                                                                                  +remove_parameters(keys: Iterable[str] | str, strict: bool = True) → dict[str, Any][source]

                                                                                  Remove the aims parameters listed in keys.

                                                                                  This removes the aims variables from the parameters object.

                                                                                  @@ -440,7 +435,7 @@

                                                                                  Submodules
                                                                                  -set_parameters(*args, **kwargs) → dict[str, Any][source]
                                                                                  +set_parameters(*args, **kwargs) → dict[str, Any][source]

                                                                                  Set the parameters object for the AimsTemplate.

                                                                                  This sets the parameters object that is passed to an AimsTemplate and resets the control.in file

                                                                                  @@ -459,7 +454,7 @@

                                                                                  Submodules
                                                                                  -set_structure(structure: Structure | Molecule)[source]
                                                                                  +set_structure(structure: Structure | Molecule)[source]

                                                                                  Set the structure object for this input set.

                                                                                  Parameters:
                                                                                  @@ -473,7 +468,7 @@

                                                                                  Submodules
                                                                                  -recursive_update(dct: dict, up: dict) → dict[source]
                                                                                  +recursive_update(dct: dict, up: dict) → dict[source]

                                                                                  Update a dictionary recursively and return it.

                                                                                  Parameters:
                                                                                  @@ -501,12 +496,12 @@

                                                                                  Submodules
                                                                                  -class BandStructureSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'bands', k_point_density: float = 20)[source]
                                                                                  +class BandStructureSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'bands', k_point_density: float = 20)[source]

                                                                                  Bases: AimsInputGenerator

                                                                                  A generator for the band structure calculation input set.

                                                                                  -calc_type[source]
                                                                                  +calc_type[source]

                                                                                  The type of calculations

                                                                                  Type:
                                                                                  @@ -517,7 +512,7 @@

                                                                                  Submodules
                                                                                  -k_point_density[source]
                                                                                  +k_point_density[source]

                                                                                  The number of k_points per angstrom

                                                                                  Type:
                                                                                  @@ -528,12 +523,12 @@

                                                                                  Submodules
                                                                                  -calc_type: str = 'bands'[source]
                                                                                  +calc_type: str = 'bands'[source]

                                                                                  -get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Sequence[str]][source]
                                                                                  +get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Sequence[str]][source]

                                                                                  Get the parameter updates for the calculation.

                                                                                  Parameters:
                                                                                  @@ -553,19 +548,19 @@

                                                                                  Submodules
                                                                                  -k_point_density: float = 20[source]
                                                                                  +k_point_density: float = 20[source]

                                                                                  -class GWSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'GW', k_point_density: float = 20)[source]
                                                                                  +class GWSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'GW', k_point_density: float = 20)[source]

                                                                                  Bases: AimsInputGenerator

                                                                                  A generator for the input set for calculations employing GW self-energy correction.

                                                                                  -calc_type[source]
                                                                                  +calc_type[source]

                                                                                  The type of calculations

                                                                                  Type:
                                                                                  @@ -576,7 +571,7 @@

                                                                                  Submodules
                                                                                  -k_point_density[source]
                                                                                  +k_point_density[source]

                                                                                  The number of k_points per angstrom

                                                                                  Type:
                                                                                  @@ -587,12 +582,12 @@

                                                                                  Submodules
                                                                                  -calc_type: str = 'GW'[source]
                                                                                  +calc_type: str = 'GW'[source]

                                                                                  -get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Any][source]
                                                                                  +get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Any][source]

                                                                                  Get the parameter updates for the calculation.

                                                                                  Parameters:
                                                                                  @@ -612,14 +607,14 @@

                                                                                  Submodules
                                                                                  -k_point_density: float = 20[source]
                                                                                  +k_point_density: float = 20[source]

                                                                                  -prepare_band_input(structure: Structure, density: float = 20)[source]
                                                                                  +prepare_band_input(structure: Structure, density: float = 20)[source]

                                                                                  Prepare the band information needed for the FHI-aims control.in file.

                                                                                  Parameters:
                                                                                  @@ -637,7 +632,7 @@

                                                                                  Submodules
                                                                                  -class MDSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'md', ensemble: str = 'nve', ensemble_specs: dict[str, Any] = <factory>, temp: float | None = None, time: float = 5.0, time_step: float = 0.001, init_velocities: bool = True)[source]
                                                                                  +class MDSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'md', ensemble: str = 'nve', ensemble_specs: dict[str, Any] = <factory>, temp: float | None = None, time: float = 5.0, time_step: float = 0.001, init_velocities: bool = True)[source]

                                                                                  Bases: AimsInputGenerator

                                                                                  A class for generating FHI-aims input sets for molecular dynamics calculations.

                                                                                  @@ -659,22 +654,22 @@

                                                                                  Submodules
                                                                                  -calc_type: str = 'md'[source]
                                                                                  +calc_type: str = 'md'[source]

                                                                                  -ensemble: str = 'nve'[source]
                                                                                  +ensemble: str = 'nve'[source]
                                                                                  -ensemble_specs: dict[str, Any][source]
                                                                                  +ensemble_specs: dict[str, Any][source]
                                                                                  -get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[source]
                                                                                  +get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[source]

                                                                                  Get the parameter updates for the calculation.

                                                                                  Parameters:
                                                                                  @@ -695,34 +690,34 @@

                                                                                  Submodules
                                                                                  -init_velocities: bool = True[source]
                                                                                  +init_velocities: bool = True[source]

                                                                                  -temp: float | None = None[source]
                                                                                  +temp: float | None = None[source]
                                                                                  -time: float = 5.0[source]
                                                                                  +time: float = 5.0[source]
                                                                                  -time_step: float = 0.001[source]
                                                                                  +time_step: float = 0.001[source]
                                                                                  -class RelaxSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'relaxation', relax_cell: bool = True, max_force: float = 0.001, method: str = 'trm')[source]
                                                                                  +class RelaxSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'relaxation', relax_cell: bool = True, max_force: float = 0.001, method: str = 'trm')[source]

                                                                                  Bases: AimsInputGenerator

                                                                                  Generate FHI-aims relax sets for optimizing internal coordinates and lattice params.

                                                                                  -calc_type[source]
                                                                                  +calc_type[source]

                                                                                  The type of calculation

                                                                                  Type:
                                                                                  @@ -733,7 +728,7 @@

                                                                                  Submodules
                                                                                  -relax_cell[source]
                                                                                  +relax_cell[source]

                                                                                  If True then relax the unit cell from the structure

                                                                                  Type:
                                                                                  @@ -744,7 +739,7 @@

                                                                                  Submodules
                                                                                  -max_force[source]
                                                                                  +max_force[source]

                                                                                  Maximum allowed force in the calculation

                                                                                  Type:
                                                                                  @@ -755,7 +750,7 @@

                                                                                  Submodules
                                                                                  -method[source]
                                                                                  +method[source]

                                                                                  Method used for the geometry optimization

                                                                                  Type:
                                                                                  @@ -766,12 +761,12 @@

                                                                                  Submodules
                                                                                  -calc_type: str = 'relaxation'[source]
                                                                                  +calc_type: str = 'relaxation'[source]

                                                                                  -get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[source]
                                                                                  +get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[source]

                                                                                  Get the parameter updates for the calculation.

                                                                                  Parameters:
                                                                                  @@ -791,29 +786,29 @@

                                                                                  Submodules
                                                                                  -max_force: float = 0.001[source]
                                                                                  +max_force: float = 0.001[source]

                                                                                  -method: str = 'trm'[source]
                                                                                  +method: str = 'trm'[source]
                                                                                  -relax_cell: bool = True[source]
                                                                                  +relax_cell: bool = True[source]
                                                                                  -class SocketIOSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'multi_scf', host: str = 'localhost', port: int = 12345)[source]
                                                                                  +class SocketIOSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'multi_scf', host: str = 'localhost', port: int = 12345)[source]

                                                                                  Bases: AimsInputGenerator

                                                                                  Generate FHI-aims input sets for running with the socket.

                                                                                  -calc_type[source]
                                                                                  +calc_type[source]

                                                                                  The type of calculation

                                                                                  Type:
                                                                                  @@ -824,7 +819,7 @@

                                                                                  Submodules
                                                                                  -host[source]
                                                                                  +host[source]

                                                                                  The hostname for the server the socket is on

                                                                                  Type:
                                                                                  @@ -835,7 +830,7 @@

                                                                                  Submodules
                                                                                  -port[source]
                                                                                  +port[source]

                                                                                  The port the socket server is listening on

                                                                                  Type:
                                                                                  @@ -846,12 +841,12 @@

                                                                                  Submodules
                                                                                  -calc_type: str = 'multi_scf'[source]
                                                                                  +calc_type: str = 'multi_scf'[source]

                                                                                  -get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[source]
                                                                                  +get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[source]

                                                                                  Get the parameter updates for the calculation.

                                                                                  Parameters:
                                                                                  @@ -871,24 +866,24 @@

                                                                                  Submodules
                                                                                  -host: str = 'localhost'[source]
                                                                                  +host: str = 'localhost'[source]

                                                                                  -port: int = 12345[source]
                                                                                  +port: int = 12345[source]
                                                                                  -class StaticSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'static')[source]
                                                                                  +class StaticSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'static')[source]

                                                                                  Bases: AimsInputGenerator

                                                                                  Common class for ground-state generators.

                                                                                  -calc_type[source]
                                                                                  +calc_type[source]

                                                                                  The type of calculation

                                                                                  Type:
                                                                                  @@ -899,12 +894,12 @@

                                                                                  Submodules
                                                                                  -calc_type: str = 'static'[source]
                                                                                  +calc_type: str = 'static'[source]

                                                                                  -get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Any][source]
                                                                                  +get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Any][source]

                                                                                  Get the parameter updates for the calculation.

                                                                                  Parameters:
                                                                                  @@ -930,12 +925,12 @@

                                                                                  Submodules
                                                                                  -class MagneticRelaxSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'relaxation', relax_cell: bool = True, max_force: float = 0.001, method: str = 'trm')[source]
                                                                                  +class MagneticRelaxSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'relaxation', relax_cell: bool = True, max_force: float = 0.001, method: str = 'trm')[source]

                                                                                  Bases: RelaxSetGenerator

                                                                                  Generate FHI-aims relax sets for optimizing internal coordinates and lattice params.

                                                                                  -calc_type[source]
                                                                                  +calc_type[source]

                                                                                  The type of calculation

                                                                                  Type:
                                                                                  @@ -946,7 +941,7 @@

                                                                                  Submodules
                                                                                  -relax_cell[source]
                                                                                  +relax_cell[source]

                                                                                  If True then relax the unit cell from the structure

                                                                                  Type:
                                                                                  @@ -957,7 +952,7 @@

                                                                                  Submodules
                                                                                  -max_force[source]
                                                                                  +max_force[source]

                                                                                  Maximum allowed force in the calculation

                                                                                  Type:
                                                                                  @@ -968,7 +963,7 @@

                                                                                  Submodules
                                                                                  -method[source]
                                                                                  +method[source]

                                                                                  Method used for the geometry optimization

                                                                                  Type:
                                                                                  @@ -979,7 +974,7 @@

                                                                                  Submodules
                                                                                  -get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[source]
                                                                                  +get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[source]

                                                                                  Get the parameter updates for the calculation.

                                                                                  Parameters:
                                                                                  @@ -1001,12 +996,12 @@

                                                                                  Submodules
                                                                                  -class MagneticStaticSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'static')[source]
                                                                                  +class MagneticStaticSetGenerator(user_params: dict[str, Any] = <factory>, user_kpoints_settings: dict[str, Any] = <factory>, use_structure_charge: bool = False, calc_type: str = 'static')[source]

                                                                                  Bases: StaticSetGenerator

                                                                                  Common class for ground-state generators.

                                                                                  -calc_type[source]
                                                                                  +calc_type[source]

                                                                                  The type of calculation

                                                                                  Type:
                                                                                  @@ -1017,12 +1012,12 @@

                                                                                  Submodules
                                                                                  -calc_type: str = 'static'[source]
                                                                                  +calc_type: str = 'static'[source]

                                                                                  -get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Any][source]
                                                                                  +get_parameter_updates(structure: Structure | Molecule, prev_parameters: dict[str, Any]) → dict[str, Any][source]

                                                                                  Get the parameter updates for the calculation.

                                                                                  Parameters:
                                                                                  diff --git a/docs/pymatgen.io.cp2k.html b/docs/pymatgen.io.cp2k.html index fbd1d44bc24..746df9667c3 100644 --- a/docs/pymatgen.io.cp2k.html +++ b/docs/pymatgen.io.cp2k.html @@ -1,25 +1,23 @@ + + - pymatgen.io.cp2k package — pymatgen 2025.1.23 documentation + pymatgen.io.cp2k package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                  - 2025.1.23 -
                                                                                  @@ -451,12 +446,12 @@

                                                                                  Submodules
                                                                                  -class AtomicMetadata(info: BasisInfo | PotentialInfo | None = None, element: Element | None = None, potential: Literal['All Electron', 'Pseudopotential'] | None = None, name: str | None = None, alias_names: list = <factory>, filename: str | None = None, version: str | None = None)[source]
                                                                                  +class AtomicMetadata(info: BasisInfo | PotentialInfo | None = None, element: Element | None = None, potential: Literal['All Electron', 'Pseudopotential'] | None = None, name: str | None = None, alias_names: list = <factory>, filename: str | None = None, version: str | None = None)[source]

                                                                                  Bases: MSONable

                                                                                  Metadata for basis sets and potentials in CP2K.

                                                                                  -info[source]
                                                                                  +info[source]

                                                                                  Info about this object

                                                                                  Type:
                                                                                  @@ -467,7 +462,7 @@

                                                                                  Submodules
                                                                                  -element[source]
                                                                                  +element[source]

                                                                                  Element for this object

                                                                                  Type:
                                                                                  @@ -478,7 +473,7 @@

                                                                                  Submodules
                                                                                  -potential[source]
                                                                                  +potential[source]

                                                                                  The potential for this object

                                                                                  Type:
                                                                                  @@ -489,7 +484,7 @@

                                                                                  Submodules
                                                                                  -name[source]
                                                                                  +name[source]

                                                                                  Name of the object

                                                                                  Type:
                                                                                  @@ -500,7 +495,7 @@

                                                                                  Submodules
                                                                                  -alias_names[source]
                                                                                  +alias_names[source]

                                                                                  Optional aliases

                                                                                  Type:
                                                                                  @@ -511,7 +506,7 @@

                                                                                  Submodules
                                                                                  -filename[source]
                                                                                  +filename[source]

                                                                                  Name of the file containing this object

                                                                                  Type:
                                                                                  @@ -522,7 +517,7 @@

                                                                                  Submodules
                                                                                  -version[source]
                                                                                  +version[source]

                                                                                  Version

                                                                                  Type:
                                                                                  @@ -533,49 +528,49 @@

                                                                                  Submodules
                                                                                  -alias_names: list[source]
                                                                                  +alias_names: list[source]

                                                                                  -element: Element | None = None[source]
                                                                                  +element: Element | None = None[source]
                                                                                  -filename: str | None = None[source]
                                                                                  +filename: str | None = None[source]
                                                                                  -get_hash() → str[source]
                                                                                  +get_hash() → str[source]

                                                                                  Get a hash of this object.

                                                                                  -get_str() → str[source]
                                                                                  +get_str() → str[source]

                                                                                  Get string representation.

                                                                                  -info: BasisInfo | PotentialInfo | None = None[source]
                                                                                  +info: BasisInfo | PotentialInfo | None = None[source]
                                                                                  -name: str | None = None[source]
                                                                                  +name: str | None = None[source]
                                                                                  -potential: Literal['All Electron', 'Pseudopotential'] | None = None[source]
                                                                                  +potential: Literal['All Electron', 'Pseudopotential'] | None = None[source]
                                                                                  -softmatch(other)[source]
                                                                                  +softmatch(other)[source]

                                                                                  Soft matching to see if a desired basis/potential matches requirements.

                                                                                  Does soft matching on the “info” attribute first. Then soft matches against the element and name/aliases.

                                                                                  @@ -583,14 +578,14 @@

                                                                                  Submodules
                                                                                  -version: str | None = None[source]
                                                                                  +version: str | None = None[source]

                                                                                  -class BandStructure(kpoint_sets: Sequence[KpointSet], filename: str = 'BAND.bs', added_mos: int = -1, keywords: dict | None = None, subsections: dict | None = None)[source]
                                                                                  +class BandStructure(kpoint_sets: Sequence[KpointSet], filename: str = 'BAND.bs', added_mos: int = -1, keywords: dict | None = None, subsections: dict | None = None)[source]

                                                                                  Bases: Section

                                                                                  Specify high symmetry paths for outputting the band structure in CP2K.

                                                                                  @@ -606,7 +601,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_kpoints(kpoints: VaspKpoints, kpoints_line_density: int = 20) → Self[source]
                                                                                  +classmethod from_kpoints(kpoints: VaspKpoints, kpoints_line_density: int = 20) → Self[source]

                                                                                  Initialize band structure section from a line-mode Kpoint object.

                                                                                  Parameters:
                                                                                  @@ -624,7 +619,7 @@

                                                                                  Submodules
                                                                                  -class Band_Structure(kpoint_sets: Sequence[KpointSet], filename: str = 'BAND.bs', added_mos: int = -1, keywords: dict | None = None, subsections: dict | None = None)[source]
                                                                                  +class Band_Structure(kpoint_sets: Sequence[KpointSet], filename: str = 'BAND.bs', added_mos: int = -1, keywords: dict | None = None, subsections: dict | None = None)[source]

                                                                                  Bases: BandStructure

                                                                                  Parameters:
                                                                                  @@ -641,12 +636,12 @@

                                                                                  Submodules
                                                                                  -class BasisFile(objects: Sequence | None = None)[source]
                                                                                  +class BasisFile(objects: Sequence | None = None)[source]

                                                                                  Bases: DataFile

                                                                                  Data file for basis sets only.

                                                                                  -classmethod from_str(string: str) → Self[source]
                                                                                  +classmethod from_str(string: str) → Self[source]

                                                                                  Initialize from a string representation.

                                                                                  @@ -654,12 +649,12 @@

                                                                                  Submodules
                                                                                  -class BasisInfo(electrons: int | None = None, core: int | None = None, valence: int | None = None, polarization: int | None = None, diffuse: int | None = None, cc: bool | None = False, pc: bool | None = False, sr: bool | None = False, molopt: bool | None = False, admm: bool | None = False, lri: bool | None = False, contracted: bool | None = None, xc: str | None = None)[source]
                                                                                  +class BasisInfo(electrons: int | None = None, core: int | None = None, valence: int | None = None, polarization: int | None = None, diffuse: int | None = None, cc: bool | None = False, pc: bool | None = False, sr: bool | None = False, molopt: bool | None = False, admm: bool | None = False, lri: bool | None = False, contracted: bool | None = None, xc: str | None = None)[source]

                                                                                  Bases: MSONable

                                                                                  Summary info about a basis set.

                                                                                  -electrons[source]
                                                                                  +electrons[source]

                                                                                  Number of electrons

                                                                                  Type:
                                                                                  @@ -670,7 +665,7 @@

                                                                                  Submodules
                                                                                  -core[source]
                                                                                  +core[source]

                                                                                  Number of basis functions per core electron

                                                                                  Type:
                                                                                  @@ -681,7 +676,7 @@

                                                                                  Submodules
                                                                                  -valence[source]
                                                                                  +valence[source]

                                                                                  Number of basis functions per valence electron OR number of exp if it is a FIT formatted admm basis

                                                                                  @@ -693,7 +688,7 @@

                                                                                  Submodules
                                                                                  -polarization[source]
                                                                                  +polarization[source]

                                                                                  Number of polarization functions

                                                                                  Type:
                                                                                  @@ -704,7 +699,7 @@

                                                                                  Submodules
                                                                                  -diffuse[source]
                                                                                  +diffuse[source]

                                                                                  Number of added, diffuse/augmentation functions

                                                                                  Type:
                                                                                  @@ -715,7 +710,7 @@

                                                                                  Submodules
                                                                                  -cc[source]
                                                                                  +cc[source]

                                                                                  Correlation consistent

                                                                                  Type:
                                                                                  @@ -726,7 +721,7 @@

                                                                                  Submodules
                                                                                  -pc[source]
                                                                                  +pc[source]

                                                                                  Polarization consistent

                                                                                  Type:
                                                                                  @@ -737,7 +732,7 @@

                                                                                  Submodules
                                                                                  -sr[source]
                                                                                  +sr[source]

                                                                                  Short-range optimized

                                                                                  Type:
                                                                                  @@ -748,7 +743,7 @@

                                                                                  Submodules
                                                                                  -molopt[source]
                                                                                  +molopt[source]

                                                                                  Optimized for molecules/solids

                                                                                  Type:
                                                                                  @@ -759,7 +754,7 @@

                                                                                  Submodules
                                                                                  -admm[source]
                                                                                  +admm[source]

                                                                                  Whether this is an auxiliary basis set for ADMM

                                                                                  Type:
                                                                                  @@ -770,7 +765,7 @@

                                                                                  Submodules
                                                                                  -lri[source]
                                                                                  +lri[source]

                                                                                  Whether this is a local resolution of identity auxiliary basis

                                                                                  Type:
                                                                                  @@ -781,7 +776,7 @@

                                                                                  Submodules
                                                                                  -contracted[source]
                                                                                  +contracted[source]

                                                                                  Whether this basis set is contracted

                                                                                  Type:
                                                                                  @@ -792,7 +787,7 @@

                                                                                  Submodules
                                                                                  -xc[source]
                                                                                  +xc[source]

                                                                                  Exchange correlation functional used for creating this potential

                                                                                  Type:
                                                                                  @@ -803,87 +798,87 @@

                                                                                  Submodules
                                                                                  -admm: bool | None = False[source]
                                                                                  +admm: bool | None = False[source]

                                                                                  -cc: bool | None = False[source]
                                                                                  +cc: bool | None = False[source]
                                                                                  -contracted: bool | None = None[source]
                                                                                  +contracted: bool | None = None[source]
                                                                                  -core: int | None = None[source]
                                                                                  +core: int | None = None[source]
                                                                                  -diffuse: int | None = None[source]
                                                                                  +diffuse: int | None = None[source]
                                                                                  -electrons: int | None = None[source]
                                                                                  +electrons: int | None = None[source]
                                                                                  -classmethod from_str(string: str) → Self[source]
                                                                                  +classmethod from_str(string: str) → Self[source]

                                                                                  Get summary info from a string.

                                                                                  -lri: bool | None = False[source]
                                                                                  +lri: bool | None = False[source]
                                                                                  -molopt: bool | None = False[source]
                                                                                  +molopt: bool | None = False[source]
                                                                                  -pc: bool | None = False[source]
                                                                                  +pc: bool | None = False[source]
                                                                                  -polarization: int | None = None[source]
                                                                                  +polarization: int | None = None[source]
                                                                                  -softmatch(other)[source]
                                                                                  +softmatch(other)[source]

                                                                                  Soft matching to see if two basis sets match.

                                                                                  Will only match those attributes which are defined for this basis info object (one way checking)

                                                                                  -sr: bool | None = False[source]
                                                                                  +sr: bool | None = False[source]
                                                                                  -valence: int | None = None[source]
                                                                                  +valence: int | None = None[source]
                                                                                  -xc: str | None = None[source]
                                                                                  +xc: str | None = None[source]

                                                                                  -class BrokenSymmetry(l_alpha: Sequence = (-1,), n_alpha: Sequence = (0,), nel_alpha: Sequence = (-1,), l_beta: Sequence = (-1,), n_beta: Sequence = (0,), nel_beta: Sequence = (-1,))[source]
                                                                                  +class BrokenSymmetry(l_alpha: Sequence = (-1,), n_alpha: Sequence = (0,), nel_alpha: Sequence = (-1,), l_beta: Sequence = (-1,), n_beta: Sequence = (0,), nel_beta: Sequence = (-1,))[source]

                                                                                  Bases: Section

                                                                                  Define the required atomic orbital occupation assigned in initialization of the density matrix, by adding or subtracting electrons from specific @@ -905,7 +900,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_el(el: Element, oxi_state: int = 0, spin: int = 0) → Self[source]
                                                                                  +classmethod from_el(el: Element, oxi_state: int = 0, spin: int = 0) → Self[source]

                                                                                  Create section from element, oxidation state, and spin.

                                                                                  @@ -913,7 +908,7 @@

                                                                                  Submodules
                                                                                  -class Cell(lattice: Lattice, keywords: dict | None = None, **kwargs)[source]
                                                                                  +class Cell(lattice: Lattice, keywords: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls the cell/lattice parameters for the simulation.

                                                                                  Initialize the cell section.

                                                                                  @@ -929,7 +924,7 @@

                                                                                  Submodules
                                                                                  -class Coord(structure: Structure | Molecule, aliases: dict | None = None, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Coord(structure: Structure | Molecule, aliases: dict | None = None, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Specify the coordinates of the atoms using a pymatgen structure object.

                                                                                  @@ -947,7 +942,7 @@

                                                                                  Submodules
                                                                                  -class Cp2kInput(name: str = 'CP2K_INPUT', subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Cp2kInput(name: str = 'CP2K_INPUT', subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Special instance of ‘Section’ class that is meant to represent the overall CP2K input. Distinguishes itself from Section by overriding get_str() to not print this section’s @@ -955,31 +950,31 @@

                                                                                  Submodules
                                                                                  -classmethod from_file(filename: str | Path) → Self[source]
                                                                                  +classmethod from_file(filename: str | Path) → Self[source]

                                                                                  Initialize from a file.

                                                                                  -classmethod from_lines(lines: list | tuple) → Self[source]
                                                                                  +classmethod from_lines(lines: list | tuple) → Self[source]

                                                                                  Helper method to read lines of file.

                                                                                  -classmethod from_str(s: str) → Self[source]
                                                                                  +classmethod from_str(s: str) → Self[source]

                                                                                  Initialize from a string.

                                                                                  -get_str()[source]
                                                                                  +get_str()[source]

                                                                                  Get string representation of the Cp2kInput.

                                                                                  -write_file(input_filename: str = 'cp2k.inp', output_dir: str = '.', make_dir_if_not_present: bool = True)[source]
                                                                                  +write_file(input_filename: str = 'cp2k.inp', output_dir: str = '.', make_dir_if_not_present: bool = True)[source]

                                                                                  Write input to a file.

                                                                                  Parameters:
                                                                                  @@ -996,7 +991,7 @@

                                                                                  Submodules
                                                                                  -class DOS(ndigits: int = 6, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class DOS(ndigits: int = 6, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls printing of the density of states.

                                                                                  Initialize the DOS section.

                                                                                  @@ -1014,35 +1009,35 @@

                                                                                  Submodules
                                                                                  -class DataFile(objects: Sequence | None = None)[source]
                                                                                  +class DataFile(objects: Sequence | None = None)[source]

                                                                                  Bases: MSONable

                                                                                  A data file for a CP2K calc.

                                                                                  -classmethod from_file(filename) → Self[source]
                                                                                  +classmethod from_file(filename) → Self[source]

                                                                                  Load from a file, reserved for child classes.

                                                                                  -abstract classmethod from_str(string: str) → None[source]
                                                                                  +abstract classmethod from_str(string: str) → None[source]

                                                                                  Initialize from a string.

                                                                                  -get_str() → str[source]
                                                                                  +get_str() → str[source]

                                                                                  Get string representation.

                                                                                  -objects: Sequence | None = None[source]
                                                                                  +objects: Sequence | None = None[source]
                                                                                  -write_file(filename)[source]
                                                                                  +write_file(filename)[source]

                                                                                  Write to a file.

                                                                                  @@ -1050,7 +1045,7 @@

                                                                                  Submodules
                                                                                  -class Davidson(new_prec_each: int = 20, preconditioner: str = 'FULL_SINGLE_INVERSE', keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Davidson(new_prec_each: int = 20, preconditioner: str = 'FULL_SINGLE_INVERSE', keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Parameters for davidson diagonalization.

                                                                                  @@ -1086,7 +1081,7 @@

                                                                                  Submodules
                                                                                  -class Dft(basis_set_filenames: Sequence[str] = ('BASIS_MOLOPT',), potential_filename: str = 'GTH_POTENTIALS', uks: bool = True, wfn_restart_file_name: str | None = None, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Dft(basis_set_filenames: Sequence[str] = ('BASIS_MOLOPT',), potential_filename: str = 'GTH_POTENTIALS', uks: bool = True, wfn_restart_file_name: str | None = None, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls the DFT parameters in CP2K.

                                                                                  Initialize the DFT section.

                                                                                  @@ -1109,7 +1104,7 @@

                                                                                  Submodules
                                                                                  -class DftPlusU(eps_u_ramping=1e-05, init_u_ramping_each_scf=False, l=-1, u_minus_j=0, u_ramping=0, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class DftPlusU(eps_u_ramping=1e-05, init_u_ramping_each_scf=False, l=-1, u_minus_j=0, u_ramping=0, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls DFT+U for an atom kind.

                                                                                  Initialize the DftPlusU section.

                                                                                  @@ -1130,7 +1125,7 @@

                                                                                  Submodules
                                                                                  -class Diagonalization(eps_adapt: float = 0, eps_iter: float = 1e-08, eps_jacobi: float = 0, jacobi_threshold: float = 1e-07, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Diagonalization(eps_adapt: float = 0, eps_iter: float = 1e-08, eps_jacobi: float = 0, jacobi_threshold: float = 1e-07, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls diagonalization settings (if using traditional diagonalization).

                                                                                  Initialize the diagonalization section.

                                                                                  @@ -1138,7 +1133,7 @@

                                                                                  Submodules
                                                                                  -class EDensityCube(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class EDensityCube(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls printing of the electron density cube file.

                                                                                  Basic object representing a CP2K Section. Sections activate different parts of the @@ -1181,7 +1176,7 @@

                                                                                  Submodules
                                                                                  -class E_Density_Cube(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class E_Density_Cube(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: EDensityCube

                                                                                  Basic object representing a CP2K Section. Sections activate different parts of the calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate @@ -1223,7 +1218,7 @@

                                                                                  Submodules
                                                                                  -class ForceEval(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class ForceEval(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls the calculation of energy and forces in CP2K.

                                                                                  Initialize the ForceEval section.

                                                                                  @@ -1231,12 +1226,12 @@

                                                                                  Submodules
                                                                                  -class GaussianTypeOrbitalBasisSet(info: BasisInfo | None = None, element: Element | None = None, potential: Literal['All Electron', 'Pseudopotential'] | None = None, name: str | None = None, alias_names: list = <factory>, filename: str | None = None, version: str | None = None, nset: int | None = None, n: list[int] | None = None, lmax: list[int] | None = None, lmin: list[int] | None = None, nshell: list[dict[int, int]] | None = None, exponents: list[list[float]] | None = None, coefficients: list[dict[int, dict[int, dict[int, float]]]] | None = None)[source]
                                                                                  +class GaussianTypeOrbitalBasisSet(info: BasisInfo | None = None, element: Element | None = None, potential: Literal['All Electron', 'Pseudopotential'] | None = None, name: str | None = None, alias_names: list = <factory>, filename: str | None = None, version: str | None = None, nset: int | None = None, n: list[int] | None = None, lmax: list[int] | None = None, lmin: list[int] | None = None, nshell: list[dict[int, int]] | None = None, exponents: list[list[float]] | None = None, coefficients: list[dict[int, dict[int, dict[int, float]]]] | None = None)[source]

                                                                                  Bases: AtomicMetadata

                                                                                  Model definition of a GTO basis set.

                                                                                  -info[source]
                                                                                  +info[source]

                                                                                  Cardinality of this basis

                                                                                  Type:
                                                                                  @@ -1247,7 +1242,7 @@

                                                                                  Submodules
                                                                                  -nset[source]
                                                                                  +nset[source]

                                                                                  Number of exponent sets

                                                                                  Type:
                                                                                  @@ -1258,7 +1253,7 @@

                                                                                  Submodules
                                                                                  -n[source]
                                                                                  +n[source]

                                                                                  Principle quantum number for each set

                                                                                  Type:
                                                                                  @@ -1269,7 +1264,7 @@

                                                                                  Submodules
                                                                                  -lmax[source]
                                                                                  +lmax[source]

                                                                                  Maximum angular momentum quantum number for each set

                                                                                  Type:
                                                                                  @@ -1280,7 +1275,7 @@

                                                                                  Submodules
                                                                                  -lmin[source]
                                                                                  +lmin[source]

                                                                                  Minimum angular momentum quantum number for each set

                                                                                  Type:
                                                                                  @@ -1291,7 +1286,7 @@

                                                                                  Submodules
                                                                                  -nshell[source]
                                                                                  +nshell[source]

                                                                                  Number of shells for angular momentum l for each set

                                                                                  Type:
                                                                                  @@ -1302,7 +1297,7 @@

                                                                                  Submodules
                                                                                  -exponents[source]
                                                                                  +exponents[source]

                                                                                  Exponents for each set

                                                                                  Type:
                                                                                  @@ -1313,7 +1308,7 @@

                                                                                  Submodules
                                                                                  -coefficients[source]
                                                                                  +coefficients[source]

                                                                                  Contraction coefficients for each set. Dict[exp->l->shell]

                                                                                  Type:
                                                                                  @@ -1324,73 +1319,73 @@

                                                                                  Submodules
                                                                                  -coefficients: list[dict[int, dict[int, dict[int, float]]]] | None = None[source]
                                                                                  +coefficients: list[dict[int, dict[int, dict[int, float]]]] | None = None[source]

                                                                                  -exponents: list[list[float]] | None = None[source]
                                                                                  +exponents: list[list[float]] | None = None[source]
                                                                                  -classmethod from_str(string: str) → Self[source]
                                                                                  +classmethod from_str(string: str) → Self[source]

                                                                                  Read from standard CP2K GTO formatted string.

                                                                                  -get_keyword() → Keyword[source]
                                                                                  +get_keyword() → Keyword[source]

                                                                                  Convert basis to keyword object.

                                                                                  -get_str() → str[source]
                                                                                  +get_str() → str[source]

                                                                                  Get standard CP2K GTO formatted string.

                                                                                  -info: BasisInfo | None = None[source]
                                                                                  +info: BasisInfo | None = None[source]
                                                                                  -lmax: list[int] | None = None[source]
                                                                                  +lmax: list[int] | None = None[source]
                                                                                  -lmin: list[int] | None = None[source]
                                                                                  +lmin: list[int] | None = None[source]
                                                                                  -n: list[int] | None = None[source]
                                                                                  +n: list[int] | None = None[source]
                                                                                  -property nexp[source]
                                                                                  +property nexp[source]

                                                                                  Number of exponents.

                                                                                  -nset: int | None = None[source]
                                                                                  +nset: int | None = None[source]
                                                                                  -nshell: list[dict[int, int]] | None = None[source]
                                                                                  +nshell: list[dict[int, int]] | None = None[source]

                                                                                  -class Global(project_name: str = 'CP2K', run_type: str = 'ENERGY_FORCE', keywords: dict | None = None, **kwargs)[source]
                                                                                  +class Global(project_name: str = 'CP2K', run_type: str = 'ENERGY_FORCE', keywords: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls ‘global’ settings for CP2K execution such as RUN_TYPE and PROJECT_NAME.

                                                                                  Initialize the global section.

                                                                                  @@ -1407,12 +1402,12 @@

                                                                                  Submodules
                                                                                  -class GthPotential(info: PotentialInfo = None, element: Element | None = None, potential: Literal['All Electron', 'Pseudopotential'] | None = None, name: str | None = None, alias_names: list = <factory>, filename: str | None = None, version: str | None = None, n_elecs: dict[int, int] | None = None, r_loc: float | None = None, nexp_ppl: int | None = None, c_exp_ppl: Sequence | None = None, radii: dict[int, float] | None = None, nprj: int | None = None, nprj_ppnl: dict[int, int] | None = None, hprj_ppnl: dict[int, dict[int, dict[int, float]]] | None = None)[source]
                                                                                  +class GthPotential(info: PotentialInfo = None, element: Element | None = None, potential: Literal['All Electron', 'Pseudopotential'] | None = None, name: str | None = None, alias_names: list = <factory>, filename: str | None = None, version: str | None = None, n_elecs: dict[int, int] | None = None, r_loc: float | None = None, nexp_ppl: int | None = None, c_exp_ppl: Sequence | None = None, radii: dict[int, float] | None = None, nprj: int | None = None, nprj_ppnl: dict[int, int] | None = None, hprj_ppnl: dict[int, dict[int, dict[int, float]]] | None = None)[source]

                                                                                  Bases: AtomicMetadata

                                                                                  Representation of GTH-type (pseudo)potential.

                                                                                  -info[source]
                                                                                  +info[source]

                                                                                  Info about this potential

                                                                                  Type:
                                                                                  @@ -1423,7 +1418,7 @@

                                                                                  Submodules
                                                                                  -n_elecs[source]
                                                                                  +n_elecs[source]

                                                                                  Number of electrons for each quantum number

                                                                                  Type:
                                                                                  @@ -1434,7 +1429,7 @@

                                                                                  Submodules
                                                                                  -r_loc[source]
                                                                                  +r_loc[source]

                                                                                  Radius of local projectors

                                                                                  Type:
                                                                                  @@ -1445,7 +1440,7 @@

                                                                                  Submodules
                                                                                  -nexp_ppl[source]
                                                                                  +nexp_ppl[source]

                                                                                  Number of the local pseudopotential functions

                                                                                  Type:
                                                                                  @@ -1456,7 +1451,7 @@

                                                                                  Submodules
                                                                                  -c_exp_ppl[source]
                                                                                  +c_exp_ppl[source]

                                                                                  Sequence = field(None, description=”Coefficients of the local pseudopotential functions

                                                                                  Type:
                                                                                  @@ -1467,7 +1462,7 @@

                                                                                  Submodules
                                                                                  -radii[source]
                                                                                  +radii[source]

                                                                                  Radius of the nonlocal part for angular momentum quantum number l defined by the Gaussian function exponents alpha_prj_ppnl

                                                                                  @@ -1479,7 +1474,7 @@

                                                                                  Submodules
                                                                                  -nprj[source]
                                                                                  +nprj[source]

                                                                                  Number of projectors

                                                                                  Type:
                                                                                  @@ -1490,7 +1485,7 @@

                                                                                  Submodules
                                                                                  -nprj_ppnl[source]
                                                                                  +nprj_ppnl[source]

                                                                                  Number of the non-local projectors for the angular momentum quantum number

                                                                                  Type:
                                                                                  @@ -1501,7 +1496,7 @@

                                                                                  Submodules
                                                                                  -hprj_ppnl[source]
                                                                                  +hprj_ppnl[source]

                                                                                  Coefficients of the non-local projector functions. Coeff ij for ang momentum l

                                                                                  Type:
                                                                                  @@ -1517,79 +1512,79 @@

                                                                                  Submodules
                                                                                  -c_exp_ppl: Sequence | None = None[source]
                                                                                  +c_exp_ppl: Sequence | None = None[source]

                                                                                  -classmethod from_section(section: Section) → Self[source]
                                                                                  +classmethod from_section(section: Section) → Self[source]

                                                                                  Extract GTH-formatted string from a section and convert it to model.

                                                                                  -classmethod from_str(string: str) → Self[source]
                                                                                  +classmethod from_str(string: str) → Self[source]

                                                                                  Initialize model from a GTH formatted string.

                                                                                  -get_keyword() → Keyword[source]
                                                                                  +get_keyword() → Keyword[source]

                                                                                  Get keyword object for the potential.

                                                                                  -get_section() → Section[source]
                                                                                  +get_section() → Section[source]

                                                                                  Convert model to a GTH-formatted section object for input files.

                                                                                  -get_str() → str[source]
                                                                                  +get_str() → str[source]

                                                                                  Convert model to a GTH-formatted string.

                                                                                  -hprj_ppnl: dict[int, dict[int, dict[int, float]]] | None = None[source]
                                                                                  +hprj_ppnl: dict[int, dict[int, dict[int, float]]] | None = None[source]
                                                                                  -n_elecs: dict[int, int] | None = None[source]
                                                                                  +n_elecs: dict[int, int] | None = None[source]
                                                                                  -nexp_ppl: int | None = None[source]
                                                                                  +nexp_ppl: int | None = None[source]
                                                                                  -nprj: int | None = None[source]
                                                                                  +nprj: int | None = None[source]
                                                                                  -nprj_ppnl: dict[int, int] | None = None[source]
                                                                                  +nprj_ppnl: dict[int, int] | None = None[source]
                                                                                  -r_loc: float | None = None[source]
                                                                                  +r_loc: float | None = None[source]
                                                                                  -radii: dict[int, float] | None = None[source]
                                                                                  +radii: dict[int, float] | None = None[source]

                                                                                  -class Keyword(name: str, *values, description: str | None = None, units: str | None = None, verbose: bool | None = False, repeats: bool | None = False)[source]
                                                                                  +class Keyword(name: str, *values, description: str | None = None, units: str | None = None, verbose: bool | None = False, repeats: bool | None = False)[source]

                                                                                  Bases: MSONable

                                                                                  A keyword argument in CP2K. Within CP2K Sections, which activate features of the CP2K code, the keywords are arguments that control the functionality of that feature. @@ -1617,19 +1612,19 @@

                                                                                  Submodules
                                                                                  -as_dict()[source]
                                                                                  +as_dict()[source]

                                                                                  Get a dictionary representation of the Keyword.

                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Initialize from dictionary.

                                                                                  -classmethod from_str(s: str) → Self[source]
                                                                                  +classmethod from_str(s: str) → Self[source]

                                                                                  Initialize from a string.

                                                                                  Keywords must be labeled with strings. If the post-processor finds that the keywords is a number, then None is return (used by @@ -1643,13 +1638,13 @@

                                                                                  Submodules
                                                                                  -get_str() → str[source]
                                                                                  +get_str() → str[source]

                                                                                  String representation of Keyword.

                                                                                  -verbosity(v)[source]
                                                                                  +verbosity(v)[source]

                                                                                  Change the printing of this keyword’s description.

                                                                                  @@ -1657,7 +1652,7 @@

                                                                                  Submodules
                                                                                  -class KeywordList(keywords: Sequence[Keyword])[source]
                                                                                  +class KeywordList(keywords: Sequence[Keyword])[source]

                                                                                  Bases: MSONable

                                                                                  Some keywords can be repeated, which makes accessing them via the normal dictionary methods a little unnatural. This class deals with this by defining a collection @@ -1670,25 +1665,25 @@

                                                                                  Submodules
                                                                                  -append(item)[source]
                                                                                  +append(item)[source]

                                                                                  Append the keyword list.

                                                                                  -extend(lst: Sequence[Keyword]) → None[source]
                                                                                  +extend(lst: Sequence[Keyword]) → None[source]

                                                                                  Extend the keyword list.

                                                                                  -get_str(indent: int = 0) → str[source]
                                                                                  +get_str(indent: int = 0) → str[source]

                                                                                  String representation of Keyword.

                                                                                  -verbosity(verbosity)[source]
                                                                                  +verbosity(verbosity)[source]

                                                                                  Silence all keywords in keyword list.

                                                                                  @@ -1696,7 +1691,7 @@

                                                                                  Submodules
                                                                                  -class Kind(specie: str, alias: str | None = None, magnetization: float = 0.0, basis_set: GaussianTypeOrbitalBasisSet | str | None = 'GTH_BASIS', potential: GthPotential | str | None = 'GTH_POTENTIALS', ghost: bool = False, aux_basis: GaussianTypeOrbitalBasisSet | str | None = None, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Kind(specie: str, alias: str | None = None, magnetization: float = 0.0, basis_set: GaussianTypeOrbitalBasisSet | str | None = 'GTH_BASIS', potential: GthPotential | str | None = 'GTH_POTENTIALS', ghost: bool = False, aux_basis: GaussianTypeOrbitalBasisSet | str | None = None, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Specify the information for the different atom types being simulated.

                                                                                  Initialize a KIND section.

                                                                                  @@ -1726,7 +1721,7 @@

                                                                                  Submodules
                                                                                  -class KpointSet(npoints: int, kpoints: Iterable, units: str = 'B_VECTOR')[source]
                                                                                  +class KpointSet(npoints: int, kpoints: Iterable, units: str = 'B_VECTOR')[source]

                                                                                  Bases: Section

                                                                                  Specify a kpoint line to be calculated between special points.

                                                                                  @@ -1748,7 +1743,7 @@

                                                                                  Submodules
                                                                                  -class Kpoint_Set(npoints: int, kpoints: Iterable, units: str = 'B_VECTOR')[source]
                                                                                  +class Kpoint_Set(npoints: int, kpoints: Iterable, units: str = 'B_VECTOR')[source]

                                                                                  Bases: KpointSet

                                                                                  Parameters:
                                                                                  @@ -1769,7 +1764,7 @@

                                                                                  Submodules
                                                                                  -class Kpoints(kpts: Sequence | Sequence[Sequence[int]], weights: Sequence | None = None, eps_geo: float = 1e-06, full_grid: bool = False, parallel_group_size: int = -1, scheme: str = 'MONKHORST-PACK', symmetry: bool = False, units: str = 'B_VECTOR', verbose: bool = False, wavefunctions: str = 'COMPLEX')[source]
                                                                                  +class Kpoints(kpts: Sequence | Sequence[Sequence[int]], weights: Sequence | None = None, eps_geo: float = 1e-06, full_grid: bool = False, parallel_group_size: int = -1, scheme: str = 'MONKHORST-PACK', symmetry: bool = False, units: str = 'B_VECTOR', verbose: bool = False, wavefunctions: str = 'COMPLEX')[source]

                                                                                  Bases: Section

                                                                                  Description of the k-points to use for the calculation.

                                                                                  @@ -1803,7 +1798,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_kpoints(kpoints: VaspKpoints, structure: Structure | None = None) → Self[source]
                                                                                  +classmethod from_kpoints(kpoints: VaspKpoints, structure: Structure | None = None) → Self[source]

                                                                                  Initialize the section from a Kpoints object (pymatgen.io.vasp.inputs). CP2K does not have an automatic gamma-point constructor, so this is generally used to get the number of divisions from a kpoint static constructor and then @@ -1826,7 +1821,7 @@

                                                                                  Submodules
                                                                                  -class LDOS(index: int = 1, alias: str | None = None, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class LDOS(index: int = 1, alias: str | None = None, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls printing of the LDOS (List-Density of states). i.e. projects onto specific atoms.

                                                                                  Initialize the LDOS section.

                                                                                  @@ -1844,7 +1839,7 @@

                                                                                  Submodules
                                                                                  -class MOCubes(write_cube: bool = False, nhomo: int = 1, nlumo: int = 1, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class MOCubes(write_cube: bool = False, nhomo: int = 1, nlumo: int = 1, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls printing of the molecular orbital eigenvalues.

                                                                                  Initialize the MO_CUBES section.

                                                                                  @@ -1852,14 +1847,14 @@

                                                                                  Submodules
                                                                                  -class MO_Cubes(write_cube: bool = False, nhomo: int = 1, nlumo: int = 1, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class MO_Cubes(write_cube: bool = False, nhomo: int = 1, nlumo: int = 1, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: MOCubes

                                                                                  Initialize the MO_CUBES section.

                                                                                  -class Mgrid(cutoff: float = 1200, rel_cutoff: float = 80, ngrids: int = 5, progression_factor: int = 3, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Mgrid(cutoff: float = 1200, rel_cutoff: float = 80, ngrids: int = 5, progression_factor: int = 3, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls the multigrid for numerical integration.

                                                                                  Initialize the MGRID section.

                                                                                  @@ -1883,7 +1878,7 @@

                                                                                  Submodules
                                                                                  -class OrbitalTransformation(minimizer: str = 'CG', preconditioner: str = 'FULL_ALL', algorithm: str = 'STRICT', rotation: bool = False, occupation_preconditioner: bool = False, energy_gap: float = -1, linesearch: str = '2PNT', keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class OrbitalTransformation(minimizer: str = 'CG', preconditioner: str = 'FULL_ALL', algorithm: str = 'STRICT', rotation: bool = False, occupation_preconditioner: bool = False, energy_gap: float = -1, linesearch: str = '2PNT', keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Turns on the Orbital Transformation scheme for diagonalizing the Hamiltonian. Often faster and with guaranteed convergence compared to normal diagonalization, but requires the system @@ -1928,7 +1923,7 @@

                                                                                  Submodules
                                                                                  -class PBE(parameterization: str = 'ORIG', scale_c: float = 1, scale_x: float = 1, keywords: dict | None = None, subsections: dict | None = None)[source]
                                                                                  +class PBE(parameterization: str = 'ORIG', scale_c: float = 1, scale_x: float = 1, keywords: dict | None = None, subsections: dict | None = None)[source]

                                                                                  Bases: Section

                                                                                  Info about the PBE functional.

                                                                                  @@ -1948,7 +1943,7 @@

                                                                                  Submodules
                                                                                  -class PDOS(nlumo: int = -1, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class PDOS(nlumo: int = -1, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls printing of projected density of states onto the different atom KINDS (elemental decomposed DOS).

                                                                                  @@ -1966,12 +1961,12 @@

                                                                                  Submodules
                                                                                  -class PotentialFile(objects: Sequence | None = None)[source]
                                                                                  +class PotentialFile(objects: Sequence | None = None)[source]

                                                                                  Bases: DataFile

                                                                                  Data file for potentials only.

                                                                                  -classmethod from_str(string: str) → Self[source]
                                                                                  +classmethod from_str(string: str) → Self[source]

                                                                                  Initialize from a string representation.

                                                                                  @@ -1979,12 +1974,12 @@

                                                                                  Submodules
                                                                                  -class PotentialInfo(electrons: int | None = None, potential_type: str | None = None, nlcc: bool | None = None, xc: str | None = None)[source]
                                                                                  +class PotentialInfo(electrons: int | None = None, potential_type: str | None = None, nlcc: bool | None = None, xc: str | None = None)[source]

                                                                                  Bases: MSONable

                                                                                  Metadata for this potential.

                                                                                  -electrons[source]
                                                                                  +electrons[source]

                                                                                  Total number of electrons

                                                                                  Type:
                                                                                  @@ -1995,7 +1990,7 @@

                                                                                  Submodules
                                                                                  -potential_type[source]
                                                                                  +potential_type[source]

                                                                                  Potential type (e.g. GTH)

                                                                                  Type:
                                                                                  @@ -2006,7 +2001,7 @@

                                                                                  Submodules
                                                                                  -nlcc[source]
                                                                                  +nlcc[source]

                                                                                  Nonlinear core corrected potential

                                                                                  Type:
                                                                                  @@ -2017,7 +2012,7 @@

                                                                                  Submodules
                                                                                  -xc[source]
                                                                                  +xc[source]

                                                                                  Exchange correlation functional used for creating this potential

                                                                                  Type:
                                                                                  @@ -2028,42 +2023,42 @@

                                                                                  Submodules
                                                                                  -electrons: int | None = None[source]
                                                                                  +electrons: int | None = None[source]

                                                                                  -classmethod from_str(string: str) → Self[source]
                                                                                  +classmethod from_str(string: str) → Self[source]

                                                                                  Get a CP2K formatted string representation.

                                                                                  -nlcc: bool | None = None[source]
                                                                                  +nlcc: bool | None = None[source]
                                                                                  -potential_type: str | None = None[source]
                                                                                  +potential_type: str | None = None[source]
                                                                                  -softmatch(other)[source]
                                                                                  +softmatch(other)[source]

                                                                                  Soft matching to see if two potentials match.

                                                                                  Will only match those attributes which are defined for this basis info object (one way checking)

                                                                                  -xc: str | None = None[source]
                                                                                  +xc: str | None = None[source]

                                                                                  -class QS(method: str = 'GPW', eps_default: float = 1e-10, eps_pgf_orb: float | None = None, extrapolation: str = 'ASPC', keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class QS(method: str = 'GPW', eps_default: float = 1e-10, eps_pgf_orb: float | None = None, extrapolation: str = 'ASPC', keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls the quickstep settings (DFT driver).

                                                                                  Initialize the QS Section.

                                                                                  @@ -2090,7 +2085,7 @@

                                                                                  Submodules
                                                                                  -class Scf(max_scf: int = 50, eps_scf: float = 1e-06, scf_guess: str = 'RESTART', keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Scf(max_scf: int = 50, eps_scf: float = 1e-06, scf_guess: str = 'RESTART', keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls the self consistent field loop.

                                                                                  Initialize the Scf section.

                                                                                  @@ -2124,7 +2119,7 @@

                                                                                  Submodules
                                                                                  -class Section(name: str, subsections: dict | None = None, repeats: bool = False, description: str | None = None, keywords: dict | None = None, section_parameters: Sequence[str] = (), location: str | None = None, verbose: bool | None = False, alias: str | None = None, **kwargs)[source]
                                                                                  +class Section(name: str, subsections: dict | None = None, repeats: bool = False, description: str | None = None, keywords: dict | None = None, section_parameters: Sequence[str] = (), location: str | None = None, verbose: bool | None = False, alias: str | None = None, **kwargs)[source]

                                                                                  Bases: MSONable

                                                                                  Basic input representation of input to CP2K. Activates functionality inside of the CP2K executable.

                                                                                  @@ -2166,13 +2161,13 @@

                                                                                  Submodules
                                                                                  -add(other)[source]
                                                                                  +add(other)[source]

                                                                                  Add another keyword to the current section.

                                                                                  -by_path(path: str)[source]
                                                                                  +by_path(path: str)[source]

                                                                                  Access a sub-section using a path. Used by the file parser.

                                                                                  Parameters:
                                                                                  @@ -2183,7 +2178,7 @@

                                                                                  Submodules
                                                                                  -check(path: str)[source]
                                                                                  +check(path: str)[source]

                                                                                  Check if section exists within the current using a path. Can be useful for cross-checking whether or not required dependencies have been satisfied, which CP2K does not enforce.

                                                                                  @@ -2195,7 +2190,7 @@

                                                                                  Submodules
                                                                                  -get(d, default=None)[source]
                                                                                  +get(d, default=None)[source]

                                                                                  Similar to get for dictionaries. This will attempt to retrieve the section or keyword matching d. Will not raise an error if d does not exist.

                                                                                  @@ -2210,7 +2205,7 @@

                                                                                  Submodules
                                                                                  -get_keyword(d, default=None)[source]
                                                                                  +get_keyword(d, default=None)[source]

                                                                                  Get function, only for subsections.

                                                                                  Parameters:
                                                                                  @@ -2224,7 +2219,7 @@

                                                                                  Submodules
                                                                                  -get_section(d, default=None)[source]
                                                                                  +get_section(d, default=None)[source]

                                                                                  Get function, only for subsections.

                                                                                  Parameters:
                                                                                  @@ -2238,37 +2233,37 @@

                                                                                  Submodules
                                                                                  -get_str() → str[source]
                                                                                  +get_str() → str[source]

                                                                                  Get string representation of Section.

                                                                                  -inc(dct: dict)[source]
                                                                                  +inc(dct: dict)[source]

                                                                                  Mongo style dict modification. Include.

                                                                                  -insert(d: Section | SectionList) → None[source]
                                                                                  +insert(d: Section | SectionList) → None[source]

                                                                                  Insert a new section as a subsection of the current one.

                                                                                  -safeset(dct: dict)[source]
                                                                                  +safeset(dct: dict)[source]

                                                                                  Alias for update with strict (no insertions). Used by custodian.

                                                                                  -set(dct: dict)[source]
                                                                                  +set(dct: dict)[source]

                                                                                  Alias for update. Used by custodian.

                                                                                  -setitem(key, value, strict=False)[source]
                                                                                  +setitem(key, value, strict=False)[source]

                                                                                  Helper function for setting items. Kept separate from the double-underscore function so that “strict” option can be made possible.

                                                                                  strict will only set values for items that already have a key entry (no insertion).

                                                                                  @@ -2276,19 +2271,19 @@

                                                                                  Submodules
                                                                                  -silence()[source]
                                                                                  +silence()[source]

                                                                                  Recursively delete all print sections so that only defaults are printed out.

                                                                                  -unset(dct: dict)[source]
                                                                                  +unset(dct: dict)[source]

                                                                                  Dict based deletion. Used by custodian.

                                                                                  -update(dct: dict, strict=False) → Section[source]
                                                                                  +update(dct: dict, strict=False) → Section[source]

                                                                                  Update the Section according to a dictionary argument. This is most useful for providing user-override settings to default parameters. As you pass a dictionary the class variables like “description”, “location”, or “repeats” @@ -2322,7 +2317,7 @@

                                                                                  Submodules
                                                                                  -verbosity(verbosity: bool) → None[source]
                                                                                  +verbosity(verbosity: bool) → None[source]

                                                                                  Change the section verbosity recursively by turning on/off the printing of descriptions. Turning off descriptions may reduce the appealing documentation of input files, but also helps de-clutter them.

                                                                                  @@ -2332,7 +2327,7 @@

                                                                                  Submodules
                                                                                  -class SectionList(sections: Sequence[Section])[source]
                                                                                  +class SectionList(sections: Sequence[Section])[source]

                                                                                  Bases: MSONable

                                                                                  Section list.

                                                                                  Initialize a SectionList object using a sequence of sections.

                                                                                  @@ -2343,32 +2338,32 @@

                                                                                  Submodules
                                                                                  -append(item) → None[source]
                                                                                  +append(item) → None[source]

                                                                                  Append the section list.

                                                                                  -extend(lst: list) → None[source]
                                                                                  +extend(lst: list) → None[source]

                                                                                  Extend the section list.

                                                                                  -get(d, index=-1)[source]
                                                                                  +get(d, index=-1)[source]

                                                                                  Get for section list. If index is specified, return the section at that index. Otherwise, return a get on the last section.

                                                                                  -get_str() → str[source]
                                                                                  +get_str() → str[source]

                                                                                  Return string representation of section list.

                                                                                  -verbosity(verbosity) → None[source]
                                                                                  +verbosity(verbosity) → None[source]

                                                                                  Silence all sections in section list.

                                                                                  @@ -2376,7 +2371,7 @@

                                                                                  Submodules
                                                                                  -class Smear(elec_temp: float = 300, method: str = 'FERMI_DIRAC', fixed_magnetic_moment: float = -100.0, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Smear(elec_temp: float = 300, method: str = 'FERMI_DIRAC', fixed_magnetic_moment: float = -100.0, keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Control electron smearing.

                                                                                  Basic object representing a CP2K Section. Sections activate different parts of the @@ -2419,7 +2414,7 @@

                                                                                  Submodules
                                                                                  -class Subsys(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Subsys(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls the definition of the system to be simulated.

                                                                                  Initialize the subsys section.

                                                                                  @@ -2427,7 +2422,7 @@

                                                                                  Submodules
                                                                                  -class VHartreeCube(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class VHartreeCube(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Controls printing of the hartree potential as a cube file.

                                                                                  Basic object representing a CP2K Section. Sections activate different parts of the @@ -2470,7 +2465,7 @@

                                                                                  Submodules
                                                                                  -class V_Hartree_Cube(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class V_Hartree_Cube(keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: VHartreeCube

                                                                                  Basic object representing a CP2K Section. Sections activate different parts of the calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate @@ -2512,7 +2507,7 @@

                                                                                  Submodules
                                                                                  -class XCFunctional(functionals: Sequence[str] = (), keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class XCFunctional(functionals: Sequence[str] = (), keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: Section

                                                                                  Info about which XC functional to use.

                                                                                  Basic object representing a CP2K Section. Sections activate different parts of the @@ -2555,7 +2550,7 @@

                                                                                  Submodules
                                                                                  -class Xc_Functional(functionals: Sequence[str] = (), keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]
                                                                                  +class Xc_Functional(functionals: Sequence[str] = (), keywords: dict | None = None, subsections: dict | None = None, **kwargs)[source]

                                                                                  Bases: XCFunctional

                                                                                  Basic object representing a CP2K Section. Sections activate different parts of the calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate @@ -2602,7 +2597,7 @@

                                                                                  Submodules
                                                                                  -class Cp2kOutput(filename, verbose=False, auto_load=False)[source]
                                                                                  +class Cp2kOutput(filename, verbose=False, auto_load=False)[source]

                                                                                  Bases: object

                                                                                  Parse output file from CP2K. The CP2K output file is very flexible in the way that it is returned. This class will automatically parse parameters that should always be present, @@ -2621,93 +2616,93 @@

                                                                                  Submodules
                                                                                  -as_dict()[source]
                                                                                  +as_dict()[source]

                                                                                  Return dictionary representation of the output.

                                                                                  -property band_structure: BandStructure | None[source]
                                                                                  +property band_structure: BandStructure | None[source]

                                                                                  Band structure object if it has been parsed.

                                                                                  -property calculation_type: str[source]
                                                                                  +property calculation_type: str[source]

                                                                                  The calculation type (what io.vasp.outputs calls run_type).

                                                                                  -property charge: float[source]
                                                                                  +property charge: float[source]

                                                                                  Charge from the input file.

                                                                                  -property complete_dos: CompleteDos | None[source]
                                                                                  +property complete_dos: CompleteDos | None[source]

                                                                                  Complete dos object if it has been parsed.

                                                                                  -property completed[source]
                                                                                  +property completed[source]

                                                                                  Did the calculation complete.

                                                                                  -convergence()[source]
                                                                                  +convergence()[source]

                                                                                  Check whether or not the SCF and geometry optimization cycles converged.

                                                                                  -property cp2k_version[source]
                                                                                  +property cp2k_version[source]

                                                                                  The CP2K version used in the calculation.

                                                                                  -property is_hubbard: bool[source]
                                                                                  +property is_hubbard: bool[source]

                                                                                  True if hubbard +U correction was used.

                                                                                  -property is_metal: bool[source]
                                                                                  +property is_metal: bool[source]

                                                                                  Was a band gap found? i.e. is it a metal.

                                                                                  -property is_molecule: bool[source]
                                                                                  +property is_molecule: bool[source]

                                                                                  True if the CP2K output was generated for a molecule (i.e. no periodicity in the cell).

                                                                                  -property multiplicity: int[source]
                                                                                  +property multiplicity: int[source]

                                                                                  The spin multiplicity from input file.

                                                                                  -property num_warnings[source]
                                                                                  +property num_warnings[source]

                                                                                  How many warnings showed up during the run.

                                                                                  -parse_atomic_kind_info()[source]
                                                                                  +parse_atomic_kind_info()[source]

                                                                                  Parse info on what atomic kinds are present and what basis/pseudopotential is describing each of them.

                                                                                  -parse_bandstructure(bandstructure_filename=None) → None[source]
                                                                                  +parse_bandstructure(bandstructure_filename=None) → None[source]

                                                                                  Parse a CP2K bandstructure file.

                                                                                  Parameters:
                                                                                  @@ -2723,31 +2718,31 @@

                                                                                  Submodules
                                                                                  -parse_cell_params()[source]
                                                                                  +parse_cell_params()[source]

                                                                                  Parse the lattice parameters (initial) from the output file.

                                                                                  -parse_chi_tensor(chi_filename=None)[source]
                                                                                  +parse_chi_tensor(chi_filename=None)[source]

                                                                                  Parse the magnetic susceptibility tensor.

                                                                                  -parse_cp2k_params()[source]
                                                                                  +parse_cp2k_params()[source]

                                                                                  Parse the CP2K general parameters from CP2K output file into a dictionary.

                                                                                  -parse_dft_params()[source]
                                                                                  +parse_dft_params()[source]

                                                                                  Parse the DFT parameters (as well as functional, HF, vdW params).

                                                                                  -parse_dos(dos_file=None, pdos_files=None, ldos_files=None)[source]
                                                                                  +parse_dos(dos_file=None, pdos_files=None, ldos_files=None)[source]

                                                                                  Parse the dos files produced by CP2K calculation. CP2K produces different files based on the input file rather than assimilating them all into one file.

                                                                                  One file type is the overall DOS file, which is used for k-point calculations. For @@ -2772,7 +2767,7 @@

                                                                                  Submodules
                                                                                  -parse_energies()[source]
                                                                                  +parse_energies()[source]

                                                                                  Get the total energy from a CP2K calculation. Presently, the energy reported in the trajectory (pos.xyz) file takes precedence over the energy reported in the main output file. This is because the trajectory file keeps track of energies in between restarts, @@ -2782,69 +2777,69 @@

                                                                                  Submodules
                                                                                  -parse_files()[source]
                                                                                  +parse_files()[source]

                                                                                  Identify files present in the directory with the CP2K output file. Looks for trajectories, dos, and cubes.

                                                                                  -parse_forces()[source]
                                                                                  +parse_forces()[source]

                                                                                  Get the forces from the forces file, or from the main output file.

                                                                                  -parse_global_params()[source]
                                                                                  +parse_global_params()[source]

                                                                                  Parse the GLOBAL section parameters from CP2K output file into a dictionary.

                                                                                  -parse_gtensor(gtensor_filename=None)[source]
                                                                                  +parse_gtensor(gtensor_filename=None)[source]

                                                                                  Parse a file containing g tensor.

                                                                                  -parse_hirshfeld()[source]
                                                                                  +parse_hirshfeld()[source]

                                                                                  Parse the Hirshfeld population analysis for each step.

                                                                                  -parse_homo_lumo()[source]
                                                                                  +parse_homo_lumo()[source]

                                                                                  Find the HOMO - LUMO gap in [eV]. Returns the last value. For gaps/eigenvalues decomposed by spin up/spin down channel and over many ionic steps, see parse_mo_eigenvalues().

                                                                                  -parse_hyperfine(hyperfine_filename=None)[source]
                                                                                  +parse_hyperfine(hyperfine_filename=None)[source]

                                                                                  Parse a file containing hyperfine coupling tensors for each atomic site.

                                                                                  -parse_initial_structure()[source]
                                                                                  +parse_initial_structure()[source]

                                                                                  Parse the initial structure from the main CP2K output file.

                                                                                  -parse_input()[source]
                                                                                  +parse_input()[source]

                                                                                  Load in the input set from the input file (if it can be found).

                                                                                  -parse_ionic_steps()[source]
                                                                                  +parse_ionic_steps()[source]

                                                                                  Parse the ionic step info. If already parsed, this will just assimilate.

                                                                                  -parse_mo_eigenvalues()[source]
                                                                                  +parse_mo_eigenvalues()[source]

                                                                                  Parse the MO eigenvalues from the CP2K output file. Will get the eigenvalues (and band gap) at each ionic step (if more than one exist).

                                                                                  Everything is decomposed by spin channel. If calculation was performed without spin @@ -2854,68 +2849,68 @@

                                                                                  Submodules
                                                                                  -parse_mulliken()[source]
                                                                                  +parse_mulliken()[source]

                                                                                  Parse the mulliken population analysis info for each step.

                                                                                  -parse_nmr_shift()[source]
                                                                                  +parse_nmr_shift()[source]

                                                                                  Parse NMR calculation.

                                                                                  -parse_opt_steps()[source]
                                                                                  +parse_opt_steps()[source]

                                                                                  Parse the geometry optimization information.

                                                                                  -parse_overlap_condition()[source]
                                                                                  +parse_overlap_condition()[source]

                                                                                  Retrieve the overlap condition number.

                                                                                  -parse_plus_u_params()[source]
                                                                                  +parse_plus_u_params()[source]

                                                                                  Parse the DFT+U params.

                                                                                  -parse_qs_params()[source]
                                                                                  +parse_qs_params()[source]

                                                                                  Parse the DFT parameters (as well as functional, HF, vdW params).

                                                                                  -parse_raman()[source]
                                                                                  +parse_raman()[source]

                                                                                  Parse raman calculation.

                                                                                  -parse_scf_opt()[source]
                                                                                  +parse_scf_opt()[source]

                                                                                  Parse the SCF cycles (not usually important).

                                                                                  -parse_scf_params()[source]
                                                                                  +parse_scf_params()[source]

                                                                                  Retrieve the most import SCF parameters: the max number of scf cycles (max_scf), the convergence cutoff for scf (eps_scf),.

                                                                                  -parse_stresses()[source]
                                                                                  +parse_stresses()[source]

                                                                                  Get the stresses from stress file, or from the main output file.

                                                                                  -parse_structures(trajectory_file=None, lattice_file=None)[source]
                                                                                  +parse_structures(trajectory_file=None, lattice_file=None)[source]

                                                                                  Parse the structures from a CP2K calculation. Static calculations simply use the initial structure. For calculations with ionic motion, the function will look for the appropriate trajectory and lattice files based on naming convention. If no file is given, and no file @@ -2926,31 +2921,31 @@

                                                                                  Submodules
                                                                                  -parse_tddfpt()[source]
                                                                                  +parse_tddfpt()[source]

                                                                                  Parse TDDFPT calculation.

                                                                                  -parse_timing()[source]
                                                                                  +parse_timing()[source]

                                                                                  Parse the timing info (how long did the run take).

                                                                                  -parse_total_numbers()[source]
                                                                                  +parse_total_numbers()[source]

                                                                                  Parse total numbers (not usually important).

                                                                                  -property project_name: str[source]
                                                                                  +property project_name: str[source]

                                                                                  What project name was used for this calculation.

                                                                                  -ran_successfully()[source]
                                                                                  +ran_successfully()[source]

                                                                                  Sanity checks that the program ran successfully. Looks at the bottom of the CP2K output file for the “PROGRAM ENDED” line, which is printed when successfully ran. Also grabs the number of warnings issued.

                                                                                  @@ -2958,7 +2953,7 @@

                                                                                  Submodules
                                                                                  -read_pattern(patterns, reverse=False, terminate_on_match=False, postprocess=<class 'str'>)[source]
                                                                                  +read_pattern(patterns, reverse=False, terminate_on_match=False, postprocess=<class 'str'>)[source]

                                                                                  Originally from pymatgen.io.vasp.outputs.Outcar.

                                                                                  General pattern reading. Uses monty’s regrep method. Takes the same arguments.

                                                                                  @@ -2989,7 +2984,7 @@

                                                                                  Submodules
                                                                                  -read_table_pattern(header_pattern, row_pattern, footer_pattern, postprocess=<class 'str'>, attribute_name=None, last_one_only=True, strip=None)[source]
                                                                                  +read_table_pattern(header_pattern, row_pattern, footer_pattern, postprocess=<class 'str'>, attribute_name=None, last_one_only=True, strip=None)[source]

                                                                                  This function originated in pymatgen.io.vasp.outputs.Outcar.

                                                                                  Parse table-like data. A table composes of three parts: header, main body, footer. All the data matches “row pattern” in the main body @@ -3034,13 +3029,13 @@

                                                                                  Submodules
                                                                                  -property run_type[source]
                                                                                  +property run_type[source]

                                                                                  What type of run (Energy, MD, etc.) was performed.

                                                                                  -property spin_polarized: bool[source]
                                                                                  +property spin_polarized: bool[source]

                                                                                  Was the calculation spin polarized.

                                                                                  @@ -3048,19 +3043,19 @@

                                                                                  Submodules
                                                                                  -parse_dos(dos_file=None)[source]
                                                                                  +parse_dos(dos_file=None)[source]

                                                                                  Parse a dos file. This format is different from the pdos files.

                                                                                  -parse_energy_file(energy_file)[source]
                                                                                  +parse_energy_file(energy_file)[source]

                                                                                  Parse energy file for calculations with multiple ionic steps.

                                                                                  -parse_pdos(dos_file=None, spin_channel=None, total=False)[source]
                                                                                  +parse_pdos(dos_file=None, spin_channel=None, total=False)[source]

                                                                                  Parse a single DOS file created by CP2K. Must contain one PDOS snapshot. i.e. you cannot use this cannot deal with multiple concatenated dos files.

                                                                                  @@ -3116,7 +3111,7 @@

                                                                                  Submodules
                                                                                  -class CellOptSet(**kwargs)[source]
                                                                                  +class CellOptSet(**kwargs)[source]

                                                                                  Bases: DftSet

                                                                                  Quick Constructor for cell optimization relaxation.

                                                                                  @@ -3199,21 +3194,21 @@

                                                                                  Submodules
                                                                                  -exception Cp2kValidationError(message)[source]
                                                                                  +exception Cp2kValidationError(message)[source]

                                                                                  Bases: Exception

                                                                                  CP2K validation exception. Not exhausted. May raise validation errors for features which actually do work if using a newer version of CP2K.

                                                                                  -CP2K_VERSION = 'v2022.1'[source]
                                                                                  +CP2K_VERSION = 'v2022.1'[source]

                                                                                  -class DftSet(structure: Structure | Molecule, project_name: str = 'CP2K', basis_and_potential: dict | None = None, element_defaults: dict[str, dict[str, Any]] | None = None, xc_functionals: list | str | None = None, multiplicity: int = 0, ot: bool = True, energy_gap: float = -1, qs_method: str = 'GPW', eps_default: float = 1e-12, eps_scf: float = 1e-06, max_scf: int | None = None, minimizer: str = 'DIIS', preconditioner: str = 'FULL_SINGLE_INVERSE', algorithm: str = 'IRAC', linesearch: str = '2PNT', rotation: bool = True, occupation_preconditioner: bool = False, cutoff: float | None = None, rel_cutoff: int = 50, ngrids: int = 5, progression_factor: int = 3, override_default_params: dict | None = None, wfn_restart_file_name: str | None = None, kpoints: Kpoints | None = None, smearing: bool = False, cell: dict[str, Any] | None = None, **kwargs)[source]
                                                                                  +class DftSet(structure: Structure | Molecule, project_name: str = 'CP2K', basis_and_potential: dict | None = None, element_defaults: dict[str, dict[str, Any]] | None = None, xc_functionals: list | str | None = None, multiplicity: int = 0, ot: bool = True, energy_gap: float = -1, qs_method: str = 'GPW', eps_default: float = 1e-12, eps_scf: float = 1e-06, max_scf: int | None = None, minimizer: str = 'DIIS', preconditioner: str = 'FULL_SINGLE_INVERSE', algorithm: str = 'IRAC', linesearch: str = '2PNT', rotation: bool = True, occupation_preconditioner: bool = False, cutoff: float | None = None, rel_cutoff: int = 50, ngrids: int = 5, progression_factor: int = 3, override_default_params: dict | None = None, wfn_restart_file_name: str | None = None, kpoints: Kpoints | None = None, smearing: bool = False, cell: dict[str, Any] | None = None, **kwargs)[source]

                                                                                  Bases: Cp2kInput

                                                                                  Base for an input set using the Quickstep module (i.e. a DFT calculation). The DFT section is pretty vast in CP2K, so this set hopes to make the DFT setup fairly simple. The provided @@ -3296,19 +3291,19 @@

                                                                                  Submodules
                                                                                  -activate_epr(**kwargs) → None[source]
                                                                                  +activate_epr(**kwargs) → None[source]

                                                                                  Calculate g-tensor. Requires localize. Suggested with GAPW.

                                                                                  -activate_fast_minimization(on) → None[source]
                                                                                  +activate_fast_minimization(on) → None[source]

                                                                                  Modify the set to use fast SCF minimization.

                                                                                  -activate_hybrid(hybrid_functional: str = 'PBE0', hf_fraction: float = 0.25, gga_x_fraction: float = 0.75, gga_c_fraction: float = 1, max_memory: int = 2000, cutoff_radius: float = 8.0, potential_type: str | None = None, omega: float = 0.11, scale_coulomb: float = 1, scale_gaussian: float = 1, scale_longrange: float = 1, admm: bool = True, admm_method: str = 'BASIS_PROJECTION', admm_purification_method: str = 'NONE', admm_exch_correction_func: str = 'DEFAULT', eps_schwarz: float = 1e-07, eps_schwarz_forces: float = 1e-06, screen_on_initial_p: bool = True, screen_p_forces: bool = True) → None[source]
                                                                                  +activate_hybrid(hybrid_functional: str = 'PBE0', hf_fraction: float = 0.25, gga_x_fraction: float = 0.75, gga_c_fraction: float = 1, max_memory: int = 2000, cutoff_radius: float = 8.0, potential_type: str | None = None, omega: float = 0.11, scale_coulomb: float = 1, scale_gaussian: float = 1, scale_longrange: float = 1, admm: bool = True, admm_method: str = 'BASIS_PROJECTION', admm_purification_method: str = 'NONE', admm_exch_correction_func: str = 'DEFAULT', eps_schwarz: float = 1e-07, eps_schwarz_forces: float = 1e-06, screen_on_initial_p: bool = True, screen_p_forces: bool = True) → None[source]

                                                                                  Basic set for activating hybrid DFT calculation using Auxiliary Density Matrix Method.

                                                                                  Note 1: When running ADMM with CP2K, memory is very important. If the memory requirements exceed what is available (see max_memory), then CP2K will have to calculate the 4-electron @@ -3376,13 +3371,13 @@

                                                                                  Submodules
                                                                                  -activate_hyperfine() → None[source]
                                                                                  +activate_hyperfine() → None[source]

                                                                                  Print the hyperfine coupling constants.

                                                                                  -activate_localize(states='OCCUPIED', preconditioner='FULL_ALL', restart=False) → None[source]
                                                                                  +activate_localize(states='OCCUPIED', preconditioner='FULL_ALL', restart=False) → None[source]

                                                                                  Activate calculation of the maximally localized wannier functions.

                                                                                  Parameters:
                                                                                  @@ -3398,7 +3393,7 @@

                                                                                  Submodules
                                                                                  -activate_motion(max_drift: float = 0.003, rms_drift: float = 0.0015, max_force: float = 0.00045, rms_force: float = 0.0003, max_iter: int = 200, optimizer: str = 'BFGS', trust_radius: float = 0.25, line_search: str = '2PNT', ensemble: str = 'NVE', temperature: float = 300, timestep: float = 0.5, nsteps: int = 3, thermostat: str = 'NOSE', nproc_rep: int = 1) → None[source]
                                                                                  +activate_motion(max_drift: float = 0.003, rms_drift: float = 0.0015, max_force: float = 0.00045, rms_force: float = 0.0003, max_iter: int = 200, optimizer: str = 'BFGS', trust_radius: float = 0.25, line_search: str = '2PNT', ensemble: str = 'NVE', temperature: float = 300, timestep: float = 0.5, nsteps: int = 3, thermostat: str = 'NOSE', nproc_rep: int = 1) → None[source]

                                                                                  Turns on the motion section for GEO_OPT, CELL_OPT, etc. calculations. Will turn on the printing subsections and also bind any constraints to their respective atoms.

                                                                                  @@ -3406,44 +3401,44 @@

                                                                                  Submodules
                                                                                  -activate_nmr(**kwargs) → None[source]
                                                                                  +activate_nmr(**kwargs) → None[source]

                                                                                  Calculate nmr shifts. Requires localize. Suggested with GAPW.

                                                                                  -activate_nonperiodic(solver='ANALYTIC') → None[source]
                                                                                  +activate_nonperiodic(solver='ANALYTIC') → None[source]

                                                                                  Activates a calculation with non-periodic calculations by turning of PBC and changing the poisson solver. Still requires a CELL to put the atoms.

                                                                                  -activate_polar(**kwargs) → None[source]
                                                                                  +activate_polar(**kwargs) → None[source]

                                                                                  Calculate polarizations (including raman).

                                                                                  -activate_robust_minimization() → None[source]
                                                                                  +activate_robust_minimization() → None[source]

                                                                                  Modify the set to use more robust SCF minimization technique.

                                                                                  -activate_spinspin(**kwargs) → None[source]
                                                                                  +activate_spinspin(**kwargs) → None[source]

                                                                                  Calculate spin-spin coupling tensor. Requires localize.

                                                                                  -activate_tddfpt(**kwargs) → None[source]
                                                                                  +activate_tddfpt(**kwargs) → None[source]

                                                                                  Activate TDDFPT for calculating excited states. Only works with GPW. Supports hfx.

                                                                                  -activate_vdw_potential(dispersion_functional: str, potential_type: str) → None[source]
                                                                                  +activate_vdw_potential(dispersion_functional: str, potential_type: str) → None[source]

                                                                                  Activate van der Waals dispersion corrections.

                                                                                  Parameters:
                                                                                  @@ -3459,19 +3454,19 @@

                                                                                  Submodules
                                                                                  -activate_very_strict_minimization() → None[source]
                                                                                  +activate_very_strict_minimization() → None[source]

                                                                                  Method to modify the set to use very strict SCF minimization scheme.

                                                                                  -create_subsys(structure: Structure | Molecule) → None[source]
                                                                                  +create_subsys(structure: Structure | Molecule) → None[source]

                                                                                  Create the structure for the input.

                                                                                  -static get_basis_and_potential(structure: Structure, basis_and_potential: dict[str, dict[str, Any]], cp2k_data_dir: str | None = None) → dict[str, dict[str, Any]][source]
                                                                                  +static get_basis_and_potential(structure: Structure, basis_and_potential: dict[str, dict[str, Any]], cp2k_data_dir: str | None = None) → dict[str, dict[str, Any]][source]

                                                                                  Get a dictionary of basis and potential info for constructing the input file.

                                                                                  data in basis_and_potential argument can be specified in several ways:

                                                                                  @@ -3529,20 +3524,20 @@

                                                                                  Submodules
                                                                                  -static get_cutoff_from_basis(basis_sets, rel_cutoff) → float[source]
                                                                                  +static get_cutoff_from_basis(basis_sets, rel_cutoff) → float[source]

                                                                                  Given a basis and a relative cutoff. Determine the ideal cutoff variable.

                                                                                  -static get_xc_functionals(xc_functionals: list | str | None = None) → list[source]
                                                                                  +static get_xc_functionals(xc_functionals: list | str | None = None) → list[source]

                                                                                  Get XC functionals. If simplified names are provided in kwargs, they will be expanded into their corresponding X and C names.

                                                                                  -modify_dft_print_iters(iters, add_last: Literal['no', 'numeric', 'symbolic'] = 'no')[source]
                                                                                  +modify_dft_print_iters(iters, add_last: Literal['no', 'numeric', 'symbolic'] = 'no')[source]

                                                                                  Modify all DFT print iterations at once. Common use is to set iters to the max number of iterations + 1 and then set add_last to numeric. This would have the effect of printing only the first and last iteration, which might be useful for @@ -3563,7 +3558,7 @@

                                                                                  Submodules
                                                                                  -print_bandstructure(kpoints_line_density: int = 20) → None[source]
                                                                                  +print_bandstructure(kpoints_line_density: int = 20) → None[source]

                                                                                  Attaches a non-scf band structure calc the end of an SCF loop.

                                                                                  This requires a kpoint calculation, which is not always default in CP2K.

                                                                                  @@ -3575,7 +3570,7 @@

                                                                                  Submodules
                                                                                  -print_dos(ndigits=6) → None[source]
                                                                                  +print_dos(ndigits=6) → None[source]

                                                                                  Activate printing of the overall DOS file.

                                                                                  Note: As of 2022.1, ndigits needs to be set to a sufficient value to ensure data is not lost. Note: As of 2022.1, can only be used with a k-point calculation.

                                                                                  @@ -3583,25 +3578,25 @@

                                                                                  Submodules
                                                                                  -print_e_density(stride=(2, 2, 2)) → None[source]
                                                                                  +print_e_density(stride=(2, 2, 2)) → None[source]

                                                                                  Controls the printing of cube files with electronic density and, for UKS, the spin density.

                                                                                  -print_forces() → None[source]
                                                                                  +print_forces() → None[source]

                                                                                  Print out the forces and stress during calculation.

                                                                                  -print_hirshfeld(on=True) → None[source]
                                                                                  +print_hirshfeld(on=True) → None[source]

                                                                                  Activate or deactivate printing of Hirshfeld charges.

                                                                                  -print_ldos(nlumo: int = -1) → None[source]
                                                                                  +print_ldos(nlumo: int = -1) → None[source]

                                                                                  Activate the printing of LDOS files, printing one for each atom kind by default.

                                                                                  Parameters:
                                                                                  @@ -3614,13 +3609,13 @@

                                                                                  Submodules
                                                                                  -print_mo() → None[source]
                                                                                  +print_mo() → None[source]

                                                                                  Print molecular orbitals when running non-OT diagonalization.

                                                                                  -print_mo_cubes(write_cube: bool = False, nlumo: int = -1, nhomo: int = -1) → None[source]
                                                                                  +print_mo_cubes(write_cube: bool = False, nlumo: int = -1, nhomo: int = -1) → None[source]

                                                                                  Activate printing of molecular orbitals.

                                                                                  Parameters:
                                                                                  @@ -3635,13 +3630,13 @@

                                                                                  Submodules
                                                                                  -print_mulliken(on=False) → None[source]
                                                                                  +print_mulliken(on=False) → None[source]

                                                                                  Activate or deactivate printing of Mulliken charges.

                                                                                  -print_pdos(nlumo: int = -1) → None[source]
                                                                                  +print_pdos(nlumo: int = -1) → None[source]

                                                                                  Activate creation of the PDOS file.

                                                                                  Parameters:
                                                                                  @@ -3654,7 +3649,7 @@

                                                                                  Submodules
                                                                                  -print_v_hartree(stride=(2, 2, 2)) → None[source]
                                                                                  +print_v_hartree(stride=(2, 2, 2)) → None[source]
                                                                                  Controls the printing of a cube file with electrostatic potential generated by the

                                                                                  total density (electrons+ions). It is valid only for QS with GPW formalism.

                                                                                  @@ -3664,25 +3659,25 @@

                                                                                  Submodules
                                                                                  -set_charge(charge: int) → None[source]
                                                                                  +set_charge(charge: int) → None[source]

                                                                                  Set the overall charge of the simulation cell.

                                                                                  -validate()[source]
                                                                                  +validate()[source]

                                                                                  Implements a few checks for a valid input set.

                                                                                  -write_basis_set_file(basis_sets, fn='BASIS') → None[source]
                                                                                  +write_basis_set_file(basis_sets, fn='BASIS') → None[source]

                                                                                  Write the basis sets to a file.

                                                                                  -write_potential_file(potentials, fn='POTENTIAL') → None[source]
                                                                                  +write_potential_file(potentials, fn='POTENTIAL') → None[source]

                                                                                  Write the potentials to a file.

                                                                                  @@ -3690,7 +3685,7 @@

                                                                                  Submodules
                                                                                  -class HybridCellOptSet(**kwargs)[source]
                                                                                  +class HybridCellOptSet(**kwargs)[source]

                                                                                  Bases: DftSet

                                                                                  Quick Constructor for hybrid cell optimization relaxation.

                                                                                  @@ -3773,7 +3768,7 @@

                                                                                  Submodules
                                                                                  -class HybridRelaxSet(**kwargs)[source]
                                                                                  +class HybridRelaxSet(**kwargs)[source]

                                                                                  Bases: DftSet

                                                                                  Quick Constructor for hybrid geometry relaxation.

                                                                                  @@ -3856,7 +3851,7 @@

                                                                                  Submodules
                                                                                  -class HybridStaticSet(**kwargs)[source]
                                                                                  +class HybridStaticSet(**kwargs)[source]

                                                                                  Bases: DftSet

                                                                                  Quick Constructor for static calculations.

                                                                                  @@ -3939,7 +3934,7 @@

                                                                                  Submodules
                                                                                  -class RelaxSet(**kwargs)[source]
                                                                                  +class RelaxSet(**kwargs)[source]

                                                                                  Bases: DftSet

                                                                                  Quick Constructor for geometry relaxation.

                                                                                  @@ -4022,7 +4017,7 @@

                                                                                  Submodules
                                                                                  -class StaticSet(**kwargs)[source]
                                                                                  +class StaticSet(**kwargs)[source]

                                                                                  Bases: DftSet

                                                                                  Quick Constructor for static calculations.

                                                                                  @@ -4109,19 +4104,19 @@

                                                                                  Submodules
                                                                                  -chunk(string: str)[source]
                                                                                  +chunk(string: str)[source]

                                                                                  Chunk the string from a CP2K basis or potential file.

                                                                                  -get_truncated_coulomb_cutoff(inp_struct: Structure)[source]
                                                                                  +get_truncated_coulomb_cutoff(inp_struct: Structure)[source]

                                                                                  Get the truncated Coulomb cutoff for a given structure.

                                                                                  -get_unique_site_indices(struct: Structure | Molecule)[source]
                                                                                  +get_unique_site_indices(struct: Structure | Molecule)[source]

                                                                                  Get unique site indices for a structure according to site properties. Whatever site-property has the most unique values is used for indexing.

                                                                                  For example, if you have magnetic CoO with half Co atoms having a positive moment, and the @@ -4135,7 +4130,7 @@

                                                                                  Submodules
                                                                                  -natural_keys(text: str)[source]
                                                                                  +natural_keys(text: str)[source]

                                                                                  Sort text by numbers coming after an underscore with natural number convention, Ex: [file_1, file_12, file_2] becomes [file_1, file_2, file_12].

                                                                                  @@ -4143,7 +4138,7 @@

                                                                                  Submodules
                                                                                  -postprocessor(data: str) → str | float | bool | None[source]
                                                                                  +postprocessor(data: str) → str | float | bool | None[source]

                                                                                  Helper function to post process the results of the pattern matching functions in Cp2kOutput and turn them to Python types.

                                                                                  @@ -4164,7 +4159,7 @@

                                                                                  Submodules
                                                                                  -preprocessor(data: str, dir: str = '.') → str[source]
                                                                                  +preprocessor(data: str, dir: str = '.') → str[source]

                                                                                  CP2K contains internal preprocessor flags that are evaluated before execution. This helper function recognizes those preprocessor flags and replaces them with an equivalent CP2K input (this way everything is contained neatly in the CP2K input structure, even if the user preferred diff --git a/docs/pymatgen.io.exciting.html b/docs/pymatgen.io.exciting.html index d7977f63048..8cce33dd05e 100644 --- a/docs/pymatgen.io.exciting.html +++ b/docs/pymatgen.io.exciting.html @@ -1,25 +1,23 @@ + + - pymatgen.io.exciting package — pymatgen 2025.1.23 documentation + pymatgen.io.exciting package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -

                                                                                  - 2025.1.23 -
                                                                                  @@ -107,13 +102,13 @@

                                                                                  Submodules
                                                                                  -class ExcitingInput(structure: Structure, title: str | None = None, lockxyz: ArrayLike | None = None)[source]
                                                                                  +class ExcitingInput(structure: Structure, title: str | None = None, lockxyz: ArrayLike | None = None)[source]

                                                                                  Bases: MSONable

                                                                                  Object for representing the data stored in the structure part of the exciting input.

                                                                                  -structure[source]
                                                                                  +structure[source]

                                                                                  Associated Structure.

                                                                                  Type:
                                                                                  @@ -124,7 +119,7 @@

                                                                                  Submodules
                                                                                  -title[source]
                                                                                  +title[source]

                                                                                  Optional title string.

                                                                                  Type:
                                                                                  @@ -135,7 +130,7 @@

                                                                                  Submodules
                                                                                  -lockxyz[source]
                                                                                  +lockxyz[source]

                                                                                  Lockxyz attribute for each site if available.

                                                                                  Type:
                                                                                  @@ -157,12 +152,12 @@

                                                                                  Submodules
                                                                                  -bohr2ang: ClassVar[float] = 0.5291692998219677[source]
                                                                                  +bohr2ang: ClassVar[float] = 0.5291692998219677[source]

                                                                                  -classmethod from_file(filename: PathLike) → Self[source]
                                                                                  +classmethod from_file(filename: PathLike) → Self[source]
                                                                                  Parameters:

                                                                                  filename – Filename.

                                                                                  @@ -175,19 +170,19 @@

                                                                                  Submodules
                                                                                  -classmethod from_str(data: str) → Self[source]
                                                                                  +classmethod from_str(data: str) → Self[source]

                                                                                  Reads the exciting input from a string.

                                                                                  -property lockxyz: NDArray[source]
                                                                                  +property lockxyz: NDArray[source]

                                                                                  Selective dynamics site properties.

                                                                                  -write_etree(celltype: Literal['unchanged', 'conventional', 'primitive'], cartesian: bool = False, bandstr: bool = False, symprec: float = 0.4, angle_tolerance: float = 5, **kwargs) → ET.Element[source]
                                                                                  +write_etree(celltype: Literal['unchanged', 'conventional', 'primitive'], cartesian: bool = False, bandstr: bool = False, symprec: float = 0.4, angle_tolerance: float = 5, **kwargs) → ET.Element[source]

                                                                                  Convert the exciting input parameters to an XML Element object.

                                                                                  Parameters:
                                                                                  @@ -214,7 +209,7 @@

                                                                                  Submodules
                                                                                  -write_file(celltype: Literal['unchanged', 'conventional', 'primitive'], filename: PathLike, cartesian: bool = False, bandstr: bool = False, symprec: float = 0.4, angle_tolerance: float = 5, **kwargs) → None[source]
                                                                                  +write_file(celltype: Literal['unchanged', 'conventional', 'primitive'], filename: PathLike, cartesian: bool = False, bandstr: bool = False, symprec: float = 0.4, angle_tolerance: float = 5, **kwargs) → None[source]

                                                                                  Write exciting input file.

                                                                                  Parameters:
                                                                                  @@ -239,7 +234,7 @@

                                                                                  Submodules
                                                                                  -write_string(celltype: Literal['unchanged', 'conventional', 'primitive'], cartesian: bool = False, bandstr: bool = False, symprec: float = 0.4, angle_tolerance: float = 5, **kwargs) → str[source]
                                                                                  +write_string(celltype: Literal['unchanged', 'conventional', 'primitive'], cartesian: bool = False, bandstr: bool = False, symprec: float = 0.4, angle_tolerance: float = 5, **kwargs) → str[source]

                                                                                  Convert exciting input to a string.

                                                                                  Parameters:
                                                                                  diff --git a/docs/pymatgen.io.feff.html b/docs/pymatgen.io.feff.html index 3b7888f11d3..07b4ec59d6a 100644 --- a/docs/pymatgen.io.feff.html +++ b/docs/pymatgen.io.feff.html @@ -1,25 +1,23 @@ + + - pymatgen.io.feff package — pymatgen 2025.1.23 documentation + pymatgen.io.feff package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                  - 2025.1.23 -
                                                                                  @@ -209,7 +204,7 @@

                                                                                  Submodules
                                                                                  -class Atoms(struct, absorbing_atom, radius)[source]
                                                                                  +class Atoms(struct, absorbing_atom, radius)[source]

                                                                                  Bases: MSONable

                                                                                  Atomic cluster centered around the absorbing atom.

                                                                                  @@ -223,7 +218,7 @@

                                                                                  Submodules
                                                                                  -static atoms_string_from_file(filename)[source]
                                                                                  +static atoms_string_from_file(filename)[source]

                                                                                  Reads atomic shells from file such as feff.inp or ATOMS file The lines are arranged as follows:

                                                                                  x y z ipot Atom Symbol Distance Number

                                                                                  @@ -241,13 +236,13 @@

                                                                                  Submodules
                                                                                  -property cluster[source]
                                                                                  +property cluster[source]

                                                                                  The atomic cluster as a Molecule object.

                                                                                  -static cluster_from_file(filename)[source]
                                                                                  +static cluster_from_file(filename)[source]

                                                                                  Parse the feff input file and return the atomic cluster as a Molecule object.

                                                                                  @@ -269,7 +264,7 @@

                                                                                  Submodules
                                                                                  -get_lines() → list[list[str | int]][source]
                                                                                  +get_lines() → list[list[str | int]][source]

                                                                                  Get a list of string representations of the atomic configuration information(x, y, z, ipot, atom_symbol, distance, id).

                                                                                  @@ -284,7 +279,7 @@

                                                                                  Submodules
                                                                                  -write_file(filename='ATOMS')[source]
                                                                                  +write_file(filename='ATOMS')[source]

                                                                                  Write Atoms list to file.

                                                                                  Parameters:
                                                                                  @@ -297,7 +292,7 @@

                                                                                  Submodules
                                                                                  -exception FeffParseError[source]
                                                                                  +exception FeffParseError[source]

                                                                                  Bases: ParseError

                                                                                  Exception class for Structure. Raised when the structure has problems, e.g. atoms that are too close.

                                                                                  @@ -305,7 +300,7 @@

                                                                                  Submodules
                                                                                  -class Header(struct: Structure | Molecule, source: str = '', comment: str = '', spacegroup_analyzer_settings=None)[source]
                                                                                  +class Header(struct: Structure | Molecule, source: str = '', comment: str = '', spacegroup_analyzer_settings=None)[source]

                                                                                  Bases: MSONable

                                                                                  Create Header for the FEFF input file.

                                                                                  Has the following format:

                                                                                  @@ -342,13 +337,13 @@

                                                                                  Submodules
                                                                                  -property formula[source]
                                                                                  +property formula[source]

                                                                                  Formula of structure.

                                                                                  -classmethod from_cif_file(cif_file: str, source: str = '', comment: str = '') → Self[source]
                                                                                  +classmethod from_cif_file(cif_file: str, source: str = '', comment: str = '') → Self[source]

                                                                                  Create Header object from cif_file.

                                                                                  Parameters:
                                                                                  @@ -367,13 +362,13 @@

                                                                                  Submodules
                                                                                  -classmethod from_file(filename: str) → Self[source]
                                                                                  +classmethod from_file(filename: str) → Self[source]

                                                                                  Get Header object from file.

                                                                                  -classmethod from_str(header_str: str) → Self[source]
                                                                                  +classmethod from_str(header_str: str) → Self[source]

                                                                                  Reads Header string and returns Header object if header was generated by pymatgen. Note: Checks to see if generated by pymatgen, if not it is impossible

                                                                                  @@ -393,7 +388,7 @@

                                                                                  Submodules
                                                                                  -static header_string_from_file(filename: str = 'feff.inp')[source]
                                                                                  +static header_string_from_file(filename: str = 'feff.inp')[source]

                                                                                  Reads Header string from either a HEADER file or feff.inp file Will also read a header from a non-pymatgen generated feff.inp file.

                                                                                  @@ -408,13 +403,13 @@

                                                                                  Submodules
                                                                                  -property structure_symmetry: tuple[str, int][source]
                                                                                  +property structure_symmetry: tuple[str, int][source]

                                                                                  The space group symbol and space number of the structure.

                                                                                  -write_file(filename='HEADER')[source]
                                                                                  +write_file(filename='HEADER')[source]

                                                                                  Write Header to file.

                                                                                  Parameters:
                                                                                  @@ -427,7 +422,7 @@

                                                                                  Submodules
                                                                                  -class Paths(atoms, paths, degeneracies=None)[source]
                                                                                  +class Paths(atoms, paths, degeneracies=None)[source]

                                                                                  Bases: MSONable

                                                                                  Set FEFF scattering paths(‘paths.dat’ file used by the ‘genfmt’ module).

                                                                                  @@ -443,7 +438,7 @@

                                                                                  Submodules
                                                                                  -write_file(filename='paths.dat')[source]
                                                                                  +write_file(filename='paths.dat')[source]

                                                                                  Write paths.dat.

                                                                                  @@ -451,7 +446,7 @@

                                                                                  Submodules
                                                                                  -class Potential(struct, absorbing_atom)[source]
                                                                                  +class Potential(struct, absorbing_atom)[source]

                                                                                  Bases: MSONable

                                                                                  FEFF atomic potential.

                                                                                  @@ -464,7 +459,7 @@

                                                                                  Submodules
                                                                                  -static pot_dict_from_str(pot_data)[source]
                                                                                  +static pot_dict_from_str(pot_data)[source]

                                                                                  Creates atomic symbol/potential number dictionary forward and reverse.

                                                                                  @@ -479,7 +474,7 @@

                                                                                  Submodules
                                                                                  -static pot_string_from_file(filename='feff.inp')[source]
                                                                                  +static pot_string_from_file(filename='feff.inp')[source]

                                                                                  Reads Potential parameters from a feff.inp or FEFFPOT file. The lines are arranged as follows:

                                                                                  @@ -497,7 +492,7 @@

                                                                                  Submodules
                                                                                  -write_file(filename='POTENTIALS')[source]
                                                                                  +write_file(filename='POTENTIALS')[source]

                                                                                  Write to file.

                                                                                  Parameters:
                                                                                  @@ -510,7 +505,7 @@

                                                                                  Submodules
                                                                                  -class Tags(params=None)[source]
                                                                                  +class Tags(params=None)[source]

                                                                                  Bases: dict

                                                                                  FEFF control parameters.

                                                                                  @@ -520,7 +515,7 @@

                                                                                  Submodules
                                                                                  -as_dict()[source]
                                                                                  +as_dict()[source]

                                                                                  Dict representation.

                                                                                  Returns:
                                                                                  @@ -531,7 +526,7 @@

                                                                                  Submodules
                                                                                  -diff(other)[source]
                                                                                  +diff(other)[source]

                                                                                  Diff function. Compares two PARAMETER files and indicates which parameters are the same and which are not. Useful for checking whether two runs were done using the same parameters.

                                                                                  @@ -555,7 +550,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                  Creates Tags object from a dictionary.

                                                                                  Parameters:
                                                                                  @@ -569,7 +564,7 @@

                                                                                  Submodules
                                                                                  -classmethod from_file(filename: str = 'feff.inp') → Self[source]
                                                                                  +classmethod from_file(filename: str = 'feff.inp') → Self[source]

                                                                                  Creates a Tags dictionary from a PARAMETER or feff.inp file.

                                                                                  Parameters:
                                                                                  @@ -583,7 +578,7 @@

                                                                                  Submodules
                                                                                  -get_str(sort_keys: bool = False, pretty: bool = False) → str[source]
                                                                                  +get_str(sort_keys: bool = False, pretty: bool = False) → str[source]

                                                                                  Get a string representation of the Tags. The reason why this method is different from the __str__ method is to provide options for pretty printing.

                                                                                  @@ -606,7 +601,7 @@

                                                                                  Submodules
                                                                                  -static proc_val(key, val)[source]
                                                                                  +static proc_val(key, val)[source]

                                                                                  Static helper method to convert Feff parameters to proper types, e.g. integers, floats, lists, etc.

                                                                                  @@ -621,7 +616,7 @@

                                                                                  Submodules
                                                                                  -write_file(filename='PARAMETERS')[source]
                                                                                  +write_file(filename='PARAMETERS')[source]

                                                                                  Write Tags to a Feff parameter tag file.

                                                                                  Parameters:
                                                                                  @@ -634,7 +629,7 @@

                                                                                  Submodules
                                                                                  -get_absorbing_atom_symbol_index(absorbing_atom, structure)[source]
                                                                                  +get_absorbing_atom_symbol_index(absorbing_atom, structure)[source]

                                                                                  Get the absorbing atom symbol and site index in the given structure.

                                                                                  Parameters:
                                                                                  @@ -654,7 +649,7 @@

                                                                                  Submodules
                                                                                  -get_atom_map(structure, absorbing_atom=None)[source]
                                                                                  +get_atom_map(structure, absorbing_atom=None)[source]

                                                                                  Get a dict that maps each atomic symbol to a unique integer starting from 1.

                                                                                  Parameters:
                                                                                  @@ -679,7 +674,7 @@

                                                                                  Submodules
                                                                                  -class Eels(data)[source]
                                                                                  +class Eels(data)[source]

                                                                                  Bases: MSONable

                                                                                  Parse eels.dat file.

                                                                                  @@ -689,31 +684,31 @@

                                                                                  Submodules
                                                                                  -as_dict() → dict[source]
                                                                                  +as_dict() → dict[source]

                                                                                  Get dict representations of Xmu object.

                                                                                  -property atomic_background: ndarray[source]
                                                                                  +property atomic_background: ndarray[source]

                                                                                  The atomic background of EELS.

                                                                                  -property energies[source]
                                                                                  +property energies[source]

                                                                                  The energies in eV.

                                                                                  -property fine_structure: ndarray[source]
                                                                                  +property fine_structure: ndarray[source]

                                                                                  The fine structure of EELS.

                                                                                  -classmethod from_file(eels_dat_file: str = 'eels.dat') → Self[source]
                                                                                  +classmethod from_file(eels_dat_file: str = 'eels.dat') → Self[source]

                                                                                  Parse eels spectrum.

                                                                                  Parameters:
                                                                                  @@ -727,7 +722,7 @@

                                                                                  Submodules
                                                                                  -property total_spectrum[source]
                                                                                  +property total_spectrum[source]

                                                                                  The total eels spectrum.

                                                                                  @@ -735,7 +730,7 @@

                                                                                  Submodules
                                                                                  -class LDos(complete_dos, charge_transfer)[source]
                                                                                  +class LDos(complete_dos, charge_transfer)[source]

                                                                                  Bases: MSONable

                                                                                  Parser for ldos files ldos01, ldos02, …

                                                                                  @@ -749,7 +744,7 @@

                                                                                  Submodules
                                                                                  -static charge_transfer_from_file(feff_inp_file, ldos_file)[source]
                                                                                  +static charge_transfer_from_file(feff_inp_file, ldos_file)[source]

                                                                                  Get charge transfer from file.

                                                                                  Parameters:
                                                                                  @@ -768,13 +763,13 @@

                                                                                  Submodules
                                                                                  -charge_transfer_to_str()[source]
                                                                                  +charge_transfer_to_str()[source]

                                                                                  Get charge transfer as string.

                                                                                  -classmethod from_file(feff_inp_file: str = 'feff.inp', ldos_file: str = 'ldos') → Self[source]
                                                                                  +classmethod from_file(feff_inp_file: str = 'feff.inp', ldos_file: str = 'ldos') → Self[source]

                                                                                  Creates LDos object from raw Feff ldos files by by assuming they are numbered consecutively, i.e. ldos01.dat ldos02.dat…

                                                                                  @@ -792,7 +787,7 @@

                                                                                  Submodules
                                                                                  -class Xmu(header, parameters, absorbing_atom, data)[source]
                                                                                  +class Xmu(header, parameters, absorbing_atom, data)[source]

                                                                                  Bases: MSONable

                                                                                  Parser for data in ‘xmu.dat’ file. The file ‘xmu.dat’ contains XANES, EXAFS or NRIXS data depending on the @@ -825,43 +820,43 @@

                                                                                  Submodules
                                                                                  -as_dict()[source]
                                                                                  +as_dict()[source]

                                                                                  Get dict representations of Xmu object.

                                                                                  -property calc[source]
                                                                                  +property calc[source]

                                                                                  Type of Feff calculation, XANES or EXAFS.

                                                                                  -property chi[source]
                                                                                  +property chi[source]

                                                                                  The normalized fine structure.

                                                                                  -property e_fermi[source]
                                                                                  +property e_fermi[source]

                                                                                  The Fermi level in eV.

                                                                                  -property edge[source]
                                                                                  +property edge[source]

                                                                                  Excitation edge.

                                                                                  -property energies[source]
                                                                                  +property energies[source]

                                                                                  The absolute energies in eV.

                                                                                  -classmethod from_file(xmu_dat_file: str = 'xmu.dat', feff_inp_file: str = 'feff.inp') → Self[source]
                                                                                  +classmethod from_file(xmu_dat_file: str = 'xmu.dat', feff_inp_file: str = 'feff.inp') → Self[source]

                                                                                  Get Xmu from file.

                                                                                  Parameters:
                                                                                  @@ -878,37 +873,37 @@

                                                                                  Submodules
                                                                                  -property material_formula[source]
                                                                                  +property material_formula[source]

                                                                                  Chemical formula of material from feff.inp file.

                                                                                  -property mu[source]
                                                                                  +property mu[source]

                                                                                  The total absorption cross-section.

                                                                                  -property mu0[source]
                                                                                  +property mu0[source]

                                                                                  The embedded atomic background absorption.

                                                                                  -property relative_energies[source]
                                                                                  +property relative_energies[source]

                                                                                  Energy with respect to the Fermi level E - E_f.

                                                                                  -property source[source]
                                                                                  +property source[source]

                                                                                  Source identification from Header file.

                                                                                  -property wavenumber[source]
                                                                                  +property wavenumber[source]

                                                                                  Get the wave number in units of AA^-1. k=sqrt(E - E_f) where E is the energy and E_f is the Fermi level computed from electron gas theory at the average interstitial charge density.

                                                                                  @@ -926,7 +921,7 @@

                                                                                  Submodules
                                                                                  -class AbstractFeffInputSet[source]
                                                                                  +class AbstractFeffInputSet[source]

                                                                                  Bases: MSONable, ABC

                                                                                  Abstract base class representing a set of Feff input parameters. The idea is that using a FeffInputSet, a complete set of input files @@ -934,13 +929,13 @@

                                                                                  Submodules
                                                                                  -all_input()[source]
                                                                                  +all_input()[source]

                                                                                  Get all input files as a dict of {filename: feffio object}.

                                                                                  -abstract property atoms[source]
                                                                                  +abstract property atoms[source]

                                                                                  Get Atoms string from a structure that goes in feff.inp file.

                                                                                  Returns:
                                                                                  @@ -951,25 +946,25 @@

                                                                                  Submodules
                                                                                  -abstract header()[source]
                                                                                  +abstract header()[source]

                                                                                  Get header to be used in feff.inp file from a pymatgen structure.

                                                                                  -abstract property potential[source]
                                                                                  +abstract property potential[source]

                                                                                  Get POTENTIAL section used in feff.inp from a structure.

                                                                                  -abstract property tags[source]
                                                                                  +abstract property tags[source]

                                                                                  Get standard calculation parameters.

                                                                                  -write_input(output_dir='.', make_dir_if_not_present=True)[source]
                                                                                  +write_input(output_dir='.', make_dir_if_not_present=True)[source]

                                                                                  Write a FEFF input set to a directory.

                                                                                  Parameters:
                                                                                  @@ -986,7 +981,7 @@

                                                                                  Submodules
                                                                                  -class FEFFDictSet(absorbing_atom: str | int, structure: Structure | Molecule, radius: float, config_dict: dict, edge: str = 'K', spectrum: str = 'EXAFS', nkpts=1000, user_tag_settings: dict | None = None, spacegroup_analyzer_settings: dict | None = None)[source]
                                                                                  +class FEFFDictSet(absorbing_atom: str | int, structure: Structure | Molecule, radius: float, config_dict: dict, edge: str = 'K', spectrum: str = 'EXAFS', nkpts=1000, user_tag_settings: dict | None = None, spacegroup_analyzer_settings: dict | None = None)[source]

                                                                                  Bases: AbstractFeffInputSet

                                                                                  Standard implementation of FeffInputSet, which can be extended by specific implementations.

                                                                                  @@ -1027,7 +1022,7 @@

                                                                                  Submodules
                                                                                  -property atoms: Atoms[source]
                                                                                  +property atoms: Atoms[source]

                                                                                  absorber + the rest.

                                                                                  Returns:
                                                                                  @@ -1038,14 +1033,14 @@

                                                                                  Submodules
                                                                                  -classmethod from_directory(input_dir: str) → Self[source]
                                                                                  +classmethod from_directory(input_dir: str) → Self[source]

                                                                                  Read in a set of FEFF input files from a directory, which is useful when existing FEFF input needs some adjustment.

                                                                                  -header(source: str = '', comment: str = '')[source]
                                                                                  +header(source: str = '', comment: str = '')[source]

                                                                                  Creates header string from structure object.

                                                                                  Parameters:
                                                                                  @@ -1064,7 +1059,7 @@

                                                                                  Submodules
                                                                                  -property potential: Potential[source]
                                                                                  +property potential: Potential[source]

                                                                                  FEFF potential.

                                                                                  Returns:
                                                                                  @@ -1075,7 +1070,7 @@

                                                                                  Submodules
                                                                                  -property tags: Tags[source]
                                                                                  +property tags: Tags[source]

                                                                                  FEFF job parameters.

                                                                                  Returns:
                                                                                  @@ -1088,7 +1083,7 @@

                                                                                  Submodules
                                                                                  -class MPEELSDictSet(absorbing_atom, structure, edge, spectrum, radius, beam_energy, beam_direction, collection_angle, convergence_angle, config_dict, user_eels_settings=None, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]
                                                                                  +class MPEELSDictSet(absorbing_atom, structure, edge, spectrum, radius, beam_energy, beam_direction, collection_angle, convergence_angle, config_dict, user_eels_settings=None, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]

                                                                                  Bases: FEFFDictSet

                                                                                  FeffDictSet for ELNES spectroscopy.

                                                                                  @@ -1117,7 +1112,7 @@

                                                                                  Submodules
                                                                                  -class MPELNESSet(absorbing_atom, structure, edge: str = 'K', radius: float = 10.0, beam_energy: float = 100, beam_direction=None, collection_angle: float = 1, convergence_angle: float = 1, user_eels_settings=None, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]
                                                                                  +class MPELNESSet(absorbing_atom, structure, edge: str = 'K', radius: float = 10.0, beam_energy: float = 100, beam_direction=None, collection_angle: float = 1, convergence_angle: float = 1, user_eels_settings=None, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]

                                                                                  Bases: MPEELSDictSet

                                                                                  FeffDictSet for ELNES spectroscopy.

                                                                                  @@ -1143,14 +1138,14 @@

                                                                                  Submodules
                                                                                  -CONFIG = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'ELNES': {'ANGLES': '1 1', 'BEAM_DIRECTION': '0 1 0', 'BEAM_ENERGY': '100 0 1 1', 'ENERGY': '4 0.04 0.1', 'MESH': '50 1', 'POSITION': '0.0 0.0'}, 'EXCHANGE': '0 0.0 0.0 2', 'FMS': '7.5 0', 'LDOS': '-20.0 20.0 0.1', 'PRINT': '1 0 0 0 0 0', 'S02': 0.0, 'SCF': '6.0 0 30 0.2 1'}[source]
                                                                                  +CONFIG = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'ELNES': {'ANGLES': '1 1', 'BEAM_DIRECTION': '0 1 0', 'BEAM_ENERGY': '100 0 1 1', 'ENERGY': '4 0.04 0.1', 'MESH': '50 1', 'POSITION': '0.0 0.0'}, 'EXCHANGE': '0 0.0 0.0 2', 'FMS': '7.5 0', 'LDOS': '-20.0 20.0 0.1', 'PRINT': '1 0 0 0 0 0', 'S02': 0.0, 'SCF': '6.0 0 30 0.2 1'}[source]

                                                                                  -class MPEXAFSSet(absorbing_atom, structure, edge: str = 'K', radius: float = 10.0, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]
                                                                                  +class MPEXAFSSet(absorbing_atom, structure, edge: str = 'K', radius: float = 10.0, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]

                                                                                  Bases: FEFFDictSet

                                                                                  FeffDictSet for EXAFS spectroscopy.

                                                                                  @@ -1169,14 +1164,14 @@

                                                                                  Submodules
                                                                                  -CONFIG = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'EXAFS': 20, 'PRINT': '1 0 0 0 0 0', 'RPATH': 10, 'S02': 0.0, 'SCF': '4.5 0 30 .2 1'}[source]
                                                                                  +CONFIG = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'EXAFS': 20, 'PRINT': '1 0 0 0 0 0', 'RPATH': 10, 'S02': 0.0, 'SCF': '4.5 0 30 .2 1'}[source]

                                                                                  -class MPEXELFSSet(absorbing_atom, structure, edge='K', radius: float = 10.0, beam_energy: float = 100, beam_direction=None, collection_angle: float = 1, convergence_angle: float = 1, user_eels_settings=None, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]
                                                                                  +class MPEXELFSSet(absorbing_atom, structure, edge='K', radius: float = 10.0, beam_energy: float = 100, beam_direction=None, collection_angle: float = 1, convergence_angle: float = 1, user_eels_settings=None, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]

                                                                                  Bases: MPEELSDictSet

                                                                                  FeffDictSet for EXELFS spectroscopy.

                                                                                  @@ -1202,14 +1197,14 @@

                                                                                  Submodules
                                                                                  -CONFIG = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'EXCHANGE': '0 0.0 0.0 2', 'EXELFS': {'ANGLES': '1 1', 'BEAM_DIRECTION': '0 1 0', 'BEAM_ENERGY': '100 0 1 1', 'ENERGY': 20, 'MESH': '50 1', 'POSITION': '0.0 0.0'}, 'PRINT': '1 0 0 0 0 0', 'RPATH': 10, 'S02': 0.0, 'SCF': '5.0 0 30 0.2 1'}[source]
                                                                                  +CONFIG = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'EXCHANGE': '0 0.0 0.0 2', 'EXELFS': {'ANGLES': '1 1', 'BEAM_DIRECTION': '0 1 0', 'BEAM_ENERGY': '100 0 1 1', 'ENERGY': 20, 'MESH': '50 1', 'POSITION': '0.0 0.0'}, 'PRINT': '1 0 0 0 0 0', 'RPATH': 10, 'S02': 0.0, 'SCF': '5.0 0 30 0.2 1'}[source]

                                                                                  -class MPXANESSet(absorbing_atom, structure, edge: str = 'K', radius: float = 10.0, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]
                                                                                  +class MPXANESSet(absorbing_atom, structure, edge: str = 'K', radius: float = 10.0, nkpts: int = 1000, user_tag_settings: dict | None = None, **kwargs)[source]

                                                                                  Bases: FEFFDictSet

                                                                                  FeffDictSet for XANES spectroscopy.

                                                                                  @@ -1228,7 +1223,7 @@

                                                                                  Submodules
                                                                                  -CONFIG = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'EXCHANGE': '0 0.0 0.0 2', 'FMS': '7.5 0', 'LDOS': '-30. 15. .1', 'PRINT': '1 0 0 0 0 0', 'S02': 0.0, 'SCF': '4.5 0 30 .2 1', 'XANES': '3.7 .04 .1'}[source]
                                                                                  +CONFIG = {'CONTROL': '1 1 1 1 1 1', 'COREHOLE': 'FSR', 'EDGE': 'K', 'EXCHANGE': '0 0.0 0.0 2', 'FMS': '7.5 0', 'LDOS': '-30. 15. .1', 'PRINT': '1 0 0 0 0 0', 'S02': 0.0, 'SCF': '4.5 0 30 .2 1', 'XANES': '3.7 .04 .1'}[source]

                                                                                  diff --git a/docs/pymatgen.io.html b/docs/pymatgen.io.html index c33757695f6..d7c5188df05 100644 --- a/docs/pymatgen.io.html +++ b/docs/pymatgen.io.html @@ -1,26 +1,24 @@ + + - pymatgen.io namespace — pymatgen 2025.1.23 documentation + pymatgen.io namespace — pymatgen 2025.1.24 documentation - + - - - - - - - - + + + + + + @@ -37,9 +35,6 @@ -
                                                                                  - 2025.1.23 -
                                                                                  @@ -3347,6 +3342,7 @@

                                                                                  SubpackagesPotcarSingle.functional_class
                                                                                • PotcarSingle.functional_dir
                                                                                • PotcarSingle.functional_tags
                                                                                  • +
                                                                                • PotcarSingle.get_electron_configuration()
                                                                                • PotcarSingle.hash_sha256_from_file
                                                                                • PotcarSingle.identify_potcar()
                                                                                • PotcarSingle.identify_potcar_hash_based()
                                                                                  • @@ -3666,6 +3662,7 @@

                                                                                  Subpackagespymatgen.io.vasp.sets module +
                                                                                • NEBSet +
                                                                                • VaspInputGenerator
                                                                                • VaspInputSet
                                                                                  • VaspInputSet.as_dict()
                                                                                    • @@ -4006,7 +4004,7 @@

                                                                                    Submodules
                                                                                    -class AdfInput(task)[source]
                                                                                    +class AdfInput(task)[source]

                                                                                    Bases: object

                                                                                    A basic ADF input file writer.

                                                                                    Initialization method.

                                                                                    @@ -4017,7 +4015,7 @@

                                                                                    Submodules
                                                                                    -write_file(molecule, inp_file)[source]
                                                                                    +write_file(molecule, inp_file)[source]

                                                                                    Write an ADF input file.

                                                                                    Parameters:
                                                                                    @@ -4033,14 +4031,14 @@

                                                                                    Submodules
                                                                                    -exception AdfInputError[source]
                                                                                    +exception AdfInputError[source]

                                                                                    Bases: Exception

                                                                                    The default error class for ADF.

                                                                                    -class AdfKey(name, options=None, subkeys=None)[source]
                                                                                    +class AdfKey(name, options=None, subkeys=None)[source]

                                                                                    Bases: MSONable

                                                                                    The basic input unit for ADF. A key is a string of characters that does not contain a delimiter (blank, comma or equal sign). A key may have multiple @@ -4062,7 +4060,7 @@

                                                                                    Submodules
                                                                                    -add_option(option)[source]
                                                                                    +add_option(option)[source]

                                                                                    Add a new option to this key.

                                                                                    Parameters:
                                                                                    @@ -4078,7 +4076,7 @@

                                                                                    Submodules
                                                                                    -add_subkey(subkey)[source]
                                                                                    +add_subkey(subkey)[source]

                                                                                    Add a new subkey to this key.

                                                                                    Parameters:
                                                                                    @@ -4091,18 +4089,18 @@

                                                                                    Submodules
                                                                                    -as_dict()[source]
                                                                                    +as_dict()[source]

                                                                                    A JSON-serializable dict representation of self.

                                                                                    -block_keys = ('SCF', 'GEOMETRY', 'XC', 'UNITS', 'ATOMS', 'CHARGE', 'BASIS', 'SYMMETRY', 'RELATIVISTIC', 'OCCUPATIONS', 'SAVE', 'A1FIT', 'INTEGRATION', 'UNRESTRICTED', 'ZLMFIT', 'TITLE', 'EXACTDENSITY', 'TOTALENERGY', 'ANALYTICALFREQ')[source]
                                                                                    +block_keys = ('SCF', 'GEOMETRY', 'XC', 'UNITS', 'ATOMS', 'CHARGE', 'BASIS', 'SYMMETRY', 'RELATIVISTIC', 'OCCUPATIONS', 'SAVE', 'A1FIT', 'INTEGRATION', 'UNRESTRICTED', 'ZLMFIT', 'TITLE', 'EXACTDENSITY', 'TOTALENERGY', 'ANALYTICALFREQ')[source]
                                                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                                                    +classmethod from_dict(dct: dict) → Self[source]

                                                                                    Construct a MSONable AdfKey object from the JSON dict.

                                                                                    Parameters:
                                                                                    @@ -4119,7 +4117,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_str(string: str) → Self[source]
                                                                                    +classmethod from_str(string: str) → Self[source]

                                                                                    Construct an AdfKey object from the string.

                                                                                    Parameters:
                                                                                    @@ -4139,7 +4137,7 @@

                                                                                    Submodules
                                                                                    -has_option(option: str) → bool[source]
                                                                                    +has_option(option: str) → bool[source]
                                                                                    Parameters:

                                                                                    option (str) – The option.

                                                                                    @@ -4155,7 +4153,7 @@

                                                                                    Submodules
                                                                                    -has_subkey(subkey: str | AdfKey) → bool[source]
                                                                                    +has_subkey(subkey: str | AdfKey) → bool[source]
                                                                                    Parameters:

                                                                                    subkey (str | AdfKey) – A key name or AdfKey object.

                                                                                    @@ -4171,19 +4169,19 @@

                                                                                    Submodules
                                                                                    -is_block_key() → bool[source]
                                                                                    +is_block_key() → bool[source]

                                                                                    Return True if this key is a block key.

                                                                                    -property key: str[source]
                                                                                    +property key: str[source]

                                                                                    The name of this key. If this is a block key, the name will be converted to upper cases.

                                                                                    -remove_option(option: str | int) → None[source]
                                                                                    +remove_option(option: str | int) → None[source]

                                                                                    Remove an option.

                                                                                    Parameters:
                                                                                    @@ -4197,7 +4195,7 @@

                                                                                    Submodules
                                                                                    -remove_subkey(subkey)[source]
                                                                                    +remove_subkey(subkey)[source]

                                                                                    Remove the given subkey, if existed, from this AdfKey.

                                                                                    Parameters:
                                                                                    @@ -4208,19 +4206,19 @@

                                                                                    Submodules
                                                                                    -sub_keys = ('AtomDepQuality',)[source]
                                                                                    +sub_keys = ('AtomDepQuality',)[source]

                                                                                    -class AdfOutput(filename)[source]
                                                                                    +class AdfOutput(filename)[source]

                                                                                    Bases: object

                                                                                    A basic ADF output file parser.

                                                                                    -is_failed[source]
                                                                                    +is_failed[source]

                                                                                    Whether the ADF job is failed.

                                                                                    Type:
                                                                                    @@ -4231,7 +4229,7 @@

                                                                                    Submodules
                                                                                    -is_internal_crash[source]
                                                                                    +is_internal_crash[source]

                                                                                    Whether the job crashed. Please read ‘TAPE13’ of the ADF manual for more detail.

                                                                                    @@ -4243,7 +4241,7 @@

                                                                                    Submodules
                                                                                    -error[source]
                                                                                    +error[source]

                                                                                    The error description.

                                                                                    Type:
                                                                                    @@ -4254,7 +4252,7 @@

                                                                                    Submodules
                                                                                    -run_type[source]
                                                                                    +run_type[source]

                                                                                    The RunType of this ADF job. Possible options are: ‘SinglePoint’, ‘GeometryOptimization’, ‘AnalyticalFreq’ and ‘NUmericalFreq’.

                                                                                    @@ -4266,7 +4264,7 @@

                                                                                    Submodules
                                                                                    -final_energy[source]
                                                                                    +final_energy[source]

                                                                                    The final molecule energy (a.u).

                                                                                    Type:
                                                                                    @@ -4277,7 +4275,7 @@

                                                                                    Submodules
                                                                                    -final_structure[source]
                                                                                    +final_structure[source]

                                                                                    The final structure of the molecule.

                                                                                    Type:
                                                                                    @@ -4288,7 +4286,7 @@

                                                                                    Submodules
                                                                                    -energies[source]
                                                                                    +energies[source]

                                                                                    The energy of each cycle.

                                                                                    Type:
                                                                                    @@ -4299,7 +4297,7 @@

                                                                                    Submodules
                                                                                    -structures[source]
                                                                                    +structures[source]

                                                                                    The structure of each cycle If geometry optimization is performed.

                                                                                    Type:
                                                                                    @@ -4310,7 +4308,7 @@

                                                                                    Submodules
                                                                                    -frequencies[source]
                                                                                    +frequencies[source]

                                                                                    The frequencies of the molecule.

                                                                                    Type:
                                                                                    @@ -4321,7 +4319,7 @@

                                                                                    Submodules
                                                                                    -normal_modes[source]
                                                                                    +normal_modes[source]

                                                                                    The normal modes of the molecule.

                                                                                    Type:
                                                                                    @@ -4332,7 +4330,7 @@

                                                                                    Submodules
                                                                                    -freq_type[source]
                                                                                    +freq_type[source]

                                                                                    Either ‘Analytical’ or ‘Numerical’.

                                                                                    Type:
                                                                                    @@ -4351,14 +4349,14 @@

                                                                                    Submodules
                                                                                    -exception AdfOutputError[source]
                                                                                    +exception AdfOutputError[source]

                                                                                    Bases: Exception

                                                                                    The default error class for errors raised by AdfOutput.

                                                                                    -class AdfTask(operation='energy', basis_set=None, xc=None, title='ADF_RUN', units=None, geo_subkeys=None, scf=None, other_directives=None)[source]
                                                                                    +class AdfTask(operation='energy', basis_set=None, xc=None, title='ADF_RUN', units=None, geo_subkeys=None, scf=None, other_directives=None)[source]

                                                                                    Bases: MSONable

                                                                                    Basic task for ADF. All settings in this class are independent of molecules.

                                                                                    Notes

                                                                                    @@ -4381,13 +4379,13 @@

                                                                                    Submodules
                                                                                    -as_dict()[source]
                                                                                    +as_dict()[source]

                                                                                    A JSON-serializable dict representation of self.

                                                                                    -classmethod from_dict(dct: dict) → Self[source]
                                                                                    +classmethod from_dict(dct: dict) → Self[source]

                                                                                    Construct a MSONable AdfTask object from the JSON dict.

                                                                                    Parameters:
                                                                                    @@ -4401,37 +4399,37 @@

                                                                                    Submodules
                                                                                    -static get_default_basis_set()[source]
                                                                                    +static get_default_basis_set()[source]

                                                                                    Get Default basis set.

                                                                                    -static get_default_geo()[source]
                                                                                    +static get_default_geo()[source]

                                                                                    Get ADFKey using default geometry.

                                                                                    -static get_default_scf()[source]
                                                                                    +static get_default_scf()[source]

                                                                                    Get ADF using default SCF.

                                                                                    -static get_default_units()[source]
                                                                                    +static get_default_units()[source]

                                                                                    Get Default units.

                                                                                    -static get_default_xc()[source]
                                                                                    +static get_default_xc()[source]

                                                                                    Get ADFKey using default XC.

                                                                                    -operations: ClassVar[dict[str, str]] = {'energy': 'Evaluate the single point energy.', 'freq': 'Same as frequencies.', 'frequencies': 'Compute second derivatives and print out an analysis of molecular vibrations.', 'numerical_frequencies': 'Compute molecular frequencies using numerical method.', 'optimize': 'Minimize the energy by varying the molecular structure.'}[source]
                                                                                    +operations: ClassVar[dict[str, str]] = {'energy': 'Evaluate the single point energy.', 'freq': 'Same as frequencies.', 'frequencies': 'Compute second derivatives and print out an analysis of molecular vibrations.', 'numerical_frequencies': 'Compute molecular frequencies using numerical method.', 'optimize': 'Minimize the energy by varying the molecular structure.'}[source]
                                                                                    @@ -4443,12 +4441,12 @@

                                                                                    Submodules
                                                                                    -class AseAtomsAdaptor[source]
                                                                                    +class AseAtomsAdaptor[source]

                                                                                    Bases: object

                                                                                    Adaptor serves as a bridge between ASE Atoms and pymatgen objects.

                                                                                    -static get_atoms(structure: SiteCollection, msonable: bool = True, **kwargs) → MSONAtoms | Atoms[source]
                                                                                    +static get_atoms(structure: SiteCollection, msonable: bool = True, **kwargs) → MSONAtoms | Atoms[source]

                                                                                    Get ASE Atoms object from pymatgen structure or molecule.

                                                                                    Parameters:
                                                                                    @@ -4469,7 +4467,7 @@

                                                                                    Submodules
                                                                                    -static get_molecule(atoms: ~ase.atoms.Atoms, cls: type[~pymatgen.core.structure.Molecule] = <class 'pymatgen.core.structure.Molecule'>, **cls_kwargs) → Molecule[source]
                                                                                    +static get_molecule(atoms: ~ase.atoms.Atoms, cls: type[~pymatgen.core.structure.Molecule] = <class 'pymatgen.core.structure.Molecule'>, **cls_kwargs) → Molecule[source]

                                                                                    Get pymatgen molecule from ASE Atoms.

                                                                                    Parameters:
                                                                                    @@ -4490,7 +4488,7 @@

                                                                                    Submodules
                                                                                    -static get_structure(atoms: ~ase.atoms.Atoms, cls: type[~pymatgen.core.structure.Structure] = <class 'pymatgen.core.structure.Structure'>, **cls_kwargs) → Structure[source]
                                                                                    +static get_structure(atoms: ~ase.atoms.Atoms, cls: type[~pymatgen.core.structure.Structure] = <class 'pymatgen.core.structure.Structure'>, **cls_kwargs) → Structure[source]

                                                                                    Get pymatgen structure from ASE Atoms.

                                                                                    Parameters:
                                                                                    @@ -4513,18 +4511,18 @@

                                                                                    Submodules
                                                                                    -class MSONAtoms(symbols=None, positions=None, numbers=None, tags=None, momenta=None, masses=None, magmoms=None, charges=None, scaled_positions=None, cell=None, pbc=None, celldisp=None, constraint=None, calculator=None, info=None, velocities=None)[source]
                                                                                    +class MSONAtoms(symbols=None, positions=None, numbers=None, tags=None, momenta=None, masses=None, magmoms=None, charges=None, scaled_positions=None, cell=None, pbc=None, celldisp=None, constraint=None, calculator=None, info=None, velocities=None)[source]

                                                                                    Bases: Atoms, MSONable

                                                                                    A custom subclass of ASE Atoms that is MSONable, including .as_dict() and .from_dict() methods.

                                                                                    -as_dict() → dict[str, Any][source]
                                                                                    +as_dict() → dict[str, Any][source]

                                                                                    A JSON serializable dict representation of an object.

                                                                                    -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                    +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                    Parameters:

                                                                                    d – Dict representation.

                                                                                    @@ -4543,7 +4541,7 @@

                                                                                    Submodules
                                                                                    -class Mcsqs(structure: Structure)[source]
                                                                                    +class Mcsqs(structure: Structure)[source]

                                                                                    Bases: object

                                                                                    Handle input/output for the crystal definition format used by mcsqs and other ATAT codes.

                                                                                    @@ -4554,7 +4552,7 @@

                                                                                    Submodules
                                                                                    -static structure_from_str(data)[source]
                                                                                    +static structure_from_str(data)[source]

                                                                                    Parses a rndstr.in, lat.in or bestsqs.out file into pymatgen’s Structure format.

                                                                                    @@ -4569,7 +4567,7 @@

                                                                                    Submodules
                                                                                    -to_str()[source]
                                                                                    +to_str()[source]
                                                                                    Returns:

                                                                                    a structure in mcsqs rndstr.in format.

                                                                                    @@ -4590,7 +4588,7 @@

                                                                                    Submoduleshttps://openbabel.org.

                                                                                    -class BabelMolAdaptor(mol: Molecule | openbabel.OBMol | pybel.Molecule)[source]
                                                                                    +class BabelMolAdaptor(mol: Molecule | openbabel.OBMol | pybel.Molecule)[source]

                                                                                    Bases: object

                                                                                    Adaptor serves as a bridge between OpenBabel’s Molecule and pymatgen’s Molecule.

                                                                                    @@ -4602,13 +4600,13 @@

                                                                                    Submodules
                                                                                    -add_hydrogen() → None[source]
                                                                                    +add_hydrogen() → None[source]

                                                                                    Add hydrogens (make all hydrogen explicit).

                                                                                    -confab_conformers(forcefield: str = 'mmff94', freeze_atoms: list[int] | None = None, rmsd_cutoff: float = 0.5, energy_cutoff: float = 50.0, conf_cutoff: int = 100000, verbose: bool = False) → list[Molecule][source]
                                                                                    +confab_conformers(forcefield: str = 'mmff94', freeze_atoms: list[int] | None = None, rmsd_cutoff: float = 0.5, energy_cutoff: float = 50.0, conf_cutoff: int = 100000, verbose: bool = False) → list[Molecule][source]

                                                                                    Conformer generation based on Confab to generate all diverse low-energy conformers for molecules. This is different from rotor_conformer or gen3d_conformer as it aims to not simply to find a low energy @@ -4639,7 +4637,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_file(filename: str, file_format: str = 'xyz', return_all_molecules: bool = False) → Self | list[Self][source]
                                                                                    +classmethod from_file(filename: str, file_format: str = 'xyz', return_all_molecules: bool = False) → Self | list[Self][source]

                                                                                    Uses OpenBabel to read a molecule from a file in all supported formats.

                                                                                    Parameters:
                                                                                    @@ -4659,7 +4657,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_molecule_graph(mol: MoleculeGraph) → Self[source]
                                                                                    +classmethod from_molecule_graph(mol: MoleculeGraph) → Self[source]

                                                                                    Read a molecule from a pymatgen MoleculeGraph object.

                                                                                    Parameters:
                                                                                    @@ -4673,7 +4671,7 @@

                                                                                    Submodules
                                                                                    -classmethod from_str(string_data: str, file_format: str = 'xyz') → Self[source]
                                                                                    +classmethod from_str(string_data: str, file_format: str = 'xyz') → Self[source]

                                                                                    Uses OpenBabel to read a molecule from a string in all supported formats.

                                                                                    @@ -4691,7 +4689,7 @@

                                                                                    Submodules
                                                                                    -gen3d_conformer() → None[source]
                                                                                    +gen3d_conformer() → None[source]

                                                                                    A combined method to first generate 3D structures from 0D or 2D structures and then find the minimum energy conformer:

                                                                                      @@ -4713,7 +4711,7 @@

                                                                                      Submodules
                                                                                      -localopt(forcefield: str = 'mmff94', steps: int = 500) → None[source]
                                                                                      +localopt(forcefield: str = 'mmff94', steps: int = 500) → None[source]

                                                                                      A wrapper to pybel’s localopt method to optimize a Molecule.

                                                                                      Parameters:
                                                                                      @@ -4728,7 +4726,7 @@

                                                                                      Submodules
                                                                                      -make3d(forcefield: str = 'mmff94', steps: int = 50) → None[source]
                                                                                      +make3d(forcefield: str = 'mmff94', steps: int = 50) → None[source]

                                                                                      A wrapper to pybel’s make3D method generate a 3D structure from a 2D or 0D structure. The 3D structure is made very quickly using a combination of rules @@ -4752,25 +4750,25 @@

                                                                                      Submodules
                                                                                      -property openbabel_mol[source]
                                                                                      +property openbabel_mol[source]

                                                                                      OpenBabel’s OBMol.

                                                                                      -property pybel_mol: Molecule[source]
                                                                                      +property pybel_mol: Molecule[source]

                                                                                      Pybel’s Molecule object.

                                                                                      -property pymatgen_mol: Molecule[source]
                                                                                      +property pymatgen_mol: Molecule[source]

                                                                                      Pymatgen Molecule object.

                                                                                      -remove_bond(idx1: int, idx2: int) → None[source]
                                                                                      +remove_bond(idx1: int, idx2: int) → None[source]

                                                                                      Remove a bond from an openbabel molecule.

                                                                                      Parameters:
                                                                                      @@ -4784,7 +4782,7 @@

                                                                                      Submodules
                                                                                      -rotor_conformer(*rotor_args, algo: str = 'WeightedRotorSearch', forcefield: str = 'mmff94') → None[source]
                                                                                      +rotor_conformer(*rotor_args, algo: str = 'WeightedRotorSearch', forcefield: str = 'mmff94') → None[source]

                                                                                      Conformer search based on several Rotor Search algorithms of openbabel. If the input molecule is not 3D, make3d will be called (generate 3D structure, add hydrogen, a quick localopt). All hydrogen atoms need @@ -4811,7 +4809,7 @@

                                                                                      Submodules
                                                                                      -write_file(filename: str, file_format: str = 'xyz') → None[source]
                                                                                      +write_file(filename: str, file_format: str = 'xyz') → None[source]

                                                                                      Uses OpenBabel to output all supported formats.

                                                                                      Parameters:
                                                                                      @@ -4831,7 +4829,7 @@

                                                                                      Submodules
                                                                                      -class CifBlock(data: dict, loops: list[list[str]], header: str)[source]
                                                                                      +class CifBlock(data: dict, loops: list[list[str]], header: str)[source]

                                                                                      Bases: object

                                                                                      Object for storing CIF data. All data is stored in a single dictionary. Data inside loops are stored in lists in the data dictionary, and @@ -4849,7 +4847,7 @@

                                                                                      Submodules
                                                                                      -classmethod from_str(string: str) → Self[source]
                                                                                      +classmethod from_str(string: str) → Self[source]

                                                                                      Read CifBlock from string.

                                                                                      Parameters:
                                                                                      @@ -4863,14 +4861,14 @@

                                                                                      Submodules
                                                                                      -max_len = 70[source]
                                                                                      +max_len = 70[source]

                                                                                      -class CifFile(data: dict[str, CifBlock], orig_string: str | None = None, comment: str | None = None)[source]
                                                                                      +class CifFile(data: dict[str, CifBlock], orig_string: str | None = None, comment: str | None = None)[source]

                                                                                      Bases: object

                                                                                      Read and parse CifBlocks from a .cif file or string.

                                                                                      @@ -4884,7 +4882,7 @@

                                                                                      Submodules
                                                                                      -classmethod from_file(filename: PathLike) → Self[source]
                                                                                      +classmethod from_file(filename: PathLike) → Self[source]

                                                                                      Read CifFile from a filename.

                                                                                      Parameters:
                                                                                      @@ -4898,7 +4896,7 @@

                                                                                      Submodules
                                                                                      -classmethod from_str(string: str) → Self[source]
                                                                                      +classmethod from_str(string: str) → Self[source]

                                                                                      Read CifFile from a string.

                                                                                      Parameters:
                                                                                      @@ -4914,7 +4912,7 @@

                                                                                      Submodules
                                                                                      -class CifParser(filename: PathLike | StringIO, occupancy_tolerance: float = 1.0, site_tolerance: float = 0.0001, frac_tolerance: float = 0.0001, check_cif: bool = True, comp_tol: float = 0.01)[source]
                                                                                      +class CifParser(filename: PathLike | StringIO, occupancy_tolerance: float = 1.0, site_tolerance: float = 0.0001, frac_tolerance: float = 0.0001, check_cif: bool = True, comp_tol: float = 0.01)[source]

                                                                                      Bases: object

                                                                                      CIF file parser. Attempt to fix CIFs that are out-of-spec, but will issue warnings if corrections applied. These are also stored in the CifParser’s warnings attribute. @@ -4942,13 +4940,13 @@

                                                                                      Submodules
                                                                                      -as_dict() → dict[source]
                                                                                      +as_dict() → dict[source]

                                                                                      MSONable dict.

                                                                                      -check(structure: Structure) → str | None[source]
                                                                                      +check(structure: Structure) → str | None[source]

                                                                                      Check whether a Structure created from CIF passes sanity checks.

                                                                                      Checks:
                                                                                        @@ -4988,7 +4986,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_str(cif_string: str, **kwargs) → Self[source]
                                                                                        +classmethod from_str(cif_string: str, **kwargs) → Self[source]

                                                                                        Create a CifParser from a string.

                                                                                        Parameters:
                                                                                        @@ -5002,7 +5000,7 @@

                                                                                        Submodules
                                                                                        -get_bibtex_string() → str[source]
                                                                                        +get_bibtex_string() → str[source]

                                                                                        Get BibTeX reference from CIF file.

                                                                                        Parameters:
                                                                                        @@ -5016,7 +5014,7 @@

                                                                                        Submodules
                                                                                        -get_lattice(data: CifBlock, length_strings=('a', 'b', 'c'), angle_strings=('alpha', 'beta', 'gamma'), lattice_type=None) → Lattice | None[source]
                                                                                        +get_lattice(data: CifBlock, length_strings=('a', 'b', 'c'), angle_strings=('alpha', 'beta', 'gamma'), lattice_type=None) → Lattice | None[source]

                                                                                        Generate the lattice from the provided lattice parameters. In the absence of all six lattice parameters, the crystal system and necessary parameters are parsed.

                                                                                        @@ -5024,7 +5022,7 @@

                                                                                        Submodules
                                                                                        -static get_lattice_no_exception(data: CifBlock, length_strings: tuple[str, str, str] = ('a', 'b', 'c'), angle_strings: tuple[str, str, str] = ('alpha', 'beta', 'gamma'), lattice_type: str | None = None) → Lattice[source]
                                                                                        +static get_lattice_no_exception(data: CifBlock, length_strings: tuple[str, str, str] = ('a', 'b', 'c'), angle_strings: tuple[str, str, str] = ('alpha', 'beta', 'gamma'), lattice_type: str | None = None) → Lattice[source]

                                                                                        Convert a CifBlock to a pymatgen Lattice.

                                                                                        Parameters:
                                                                                        @@ -5043,7 +5041,7 @@

                                                                                        Submodules
                                                                                        -get_magsymops(data: CifBlock) → list[MagSymmOp][source]
                                                                                        +get_magsymops(data: CifBlock) → list[MagSymmOp][source]

                                                                                        Equivalent to get_symops except for magnetic symmetry groups. Separate function since additional operation for time reversal symmetry (which changes magnetic moments on sites) needs to be returned.

                                                                                        @@ -5051,7 +5049,7 @@

                                                                                        Submodules
                                                                                        -get_structures(*args, **kwargs) → list[Structure][source]
                                                                                        +get_structures(*args, **kwargs) → list[Structure][source]

                                                                                        Deprecated, use parse_structures instead. Only difference between these two methods is the default primitive=False in parse_structures. So parse_structures(primitive=True) is equivalent to the default @@ -5060,7 +5058,7 @@

                                                                                        Submodules
                                                                                        -get_symops(data: CifBlock) → list[SymmOp][source]
                                                                                        +get_symops(data: CifBlock) → list[SymmOp][source]

                                                                                        Get the symmetry operations, in order to generate symmetry equivalent positions. If no symops are present, the space group symbol is parsed, and symops are generated.

                                                                                        @@ -5068,13 +5066,13 @@

                                                                                        Submodules
                                                                                        -property has_errors: bool[source]
                                                                                        +property has_errors: bool[source]

                                                                                        Whether there are errors/warnings detected in CIF parsing.

                                                                                        -parse_structures(primitive: bool | None = None, symmetrized: bool = False, check_occu: bool = True, on_error: Literal['ignore', 'warn', 'raise'] = 'warn') → list[Structure][source]
                                                                                        +parse_structures(primitive: bool | None = None, symmetrized: bool = False, check_occu: bool = True, on_error: Literal['ignore', 'warn', 'raise'] = 'warn') → list[Structure][source]

                                                                                        Return list of structures in CIF file.

                                                                                        Parameters:
                                                                                        @@ -5111,7 +5109,7 @@

                                                                                        Submodules
                                                                                        -class CifWriter(struct: Structure, symprec: float | None = None, write_magmoms: bool = False, significant_figures: int = 8, angle_tolerance: float = 5, refine_struct: bool = True, write_site_properties: bool = False)[source]
                                                                                        +class CifWriter(struct: Structure, symprec: float | None = None, write_magmoms: bool = False, significant_figures: int = 8, angle_tolerance: float = 5, refine_struct: bool = True, write_site_properties: bool = False)[source]

                                                                                        Bases: object

                                                                                        A wrapper around CifFile to write CIF files from pymatgen Structure.

                                                                                        @@ -5137,13 +5135,13 @@

                                                                                        Submodules
                                                                                        -property cif_file: CifFile[source]
                                                                                        +property cif_file: CifFile[source]

                                                                                        CifFile associated with the CifWriter.

                                                                                        -write_file(filename: PathLike, mode: Literal['wt', 'at'] = 'wt') → None[source]
                                                                                        +write_file(filename: PathLike, mode: Literal['wt', 'at'] = 'wt') → None[source]

                                                                                        Write the CIF file.

                                                                                        @@ -5151,7 +5149,7 @@

                                                                                        Submodules
                                                                                        -str2float(text: str) → float[source]
                                                                                        +str2float(text: str) → float[source]

                                                                                        Remove uncertainty brackets from strings and return the float.

                                                                                        @@ -5161,7 +5159,7 @@

                                                                                        Submodules
                                                                                        -class PMGDir(dirname: str | Path)[source]
                                                                                        +class PMGDir(dirname: str | Path)[source]

                                                                                        Bases: Mapping

                                                                                        User-friendly class to access all files in a directory as pymatgen objects in a dict. For now, only VASP files are implemented but there is no reason why this cannot be extended to other types of files. @@ -5180,12 +5178,12 @@

                                                                                        Submodules
                                                                                        -FILE_MAPPINGS: ClassVar = {'CHGCAR': 'pymatgen.io.vasp.Chgcar', 'CONTCAR': 'pymatgen.io.vasp.Poscar', 'DYNMAT': 'pymatgen.io.vasp.Dynmat', 'EIGENVAL': 'pymatgen.io.vasp.Eigenval', 'ELFCAR': 'pymatgen.io.vasp.Elfcar', 'IBZKPT': 'pymatgen.io.vasp.Kpoints', 'INCAR': 'pymatgen.io.vasp.Incar', 'KPOINTS': 'pymatgen.io.vasp.Kpoints', 'LOCPOT': 'pymatgen.io.vasp.Locpot', 'OSZICAR': 'pymatgen.io.vasp.Oszicar', 'OUTCAR': 'pymatgen.io.vasp.Outcar', 'POSCAR': 'pymatgen.io.vasp.Poscar', 'POTCAR': 'pymatgen.io.vasp.Potcar', 'PROCAR': 'pymatgen.io.vasp.Procar', 'WAVECAR': 'pymatgen.io.vasp.Wavecar', 'WAVEDER': 'pymatgen.io.vasp.Waveder', 'WSWQ': 'pymatgen.io.vasp.WSWQ', 'XDATCAR': 'pymatgen.io.vasp.Xdatcar', 'vasprun': 'pymatgen.io.vasp.Vasprun'}[source]
                                                                                        +FILE_MAPPINGS: ClassVar = {'CHGCAR': 'pymatgen.io.vasp.Chgcar', 'CONTCAR': 'pymatgen.io.vasp.Poscar', 'DYNMAT': 'pymatgen.io.vasp.Dynmat', 'EIGENVAL': 'pymatgen.io.vasp.Eigenval', 'ELFCAR': 'pymatgen.io.vasp.Elfcar', 'IBZKPT': 'pymatgen.io.vasp.Kpoints', 'INCAR': 'pymatgen.io.vasp.Incar', 'KPOINTS': 'pymatgen.io.vasp.Kpoints', 'LOCPOT': 'pymatgen.io.vasp.Locpot', 'OSZICAR': 'pymatgen.io.vasp.Oszicar', 'OUTCAR': 'pymatgen.io.vasp.Outcar', 'POSCAR': 'pymatgen.io.vasp.Poscar', 'POTCAR': 'pymatgen.io.vasp.Potcar', 'PROCAR': 'pymatgen.io.vasp.Procar', 'WAVECAR': 'pymatgen.io.vasp.Wavecar', 'WAVEDER': 'pymatgen.io.vasp.Waveder', 'WSWQ': 'pymatgen.io.vasp.WSWQ', 'XDATCAR': 'pymatgen.io.vasp.Xdatcar', 'vasprun': 'pymatgen.io.vasp.Vasprun'}[source]

                                                                                        -get_files_by_name(name: str) → dict[str, Any][source]
                                                                                        +get_files_by_name(name: str) → dict[str, Any][source]

                                                                                        Returns all files with a given name. E.g., if you want all the OUTCAR files, set name=”OUTCAR”.

                                                                                        Returns:
                                                                                        @@ -5199,7 +5197,7 @@

                                                                                        Submodules
                                                                                        -reset()[source]
                                                                                        +reset()[source]

                                                                                        Reset all loaded files and recheck the directory for files. Use this when the contents of the directory has changed.

                                                                                        @@ -5208,13 +5206,13 @@

                                                                                        Submodules
                                                                                        -class VolumetricData(structure: Structure, data: dict[str, ndarray], distance_matrix: ndarray | None = None, data_aug: ndarray | None = None)[source]
                                                                                        +class VolumetricData(structure: Structure, data: dict[str, ndarray], distance_matrix: ndarray | None = None, data_aug: ndarray | None = None)[source]

                                                                                        Bases: MSONable

                                                                                        A representation of volumetric data commonly used in atomistic simulation outputs, such as LOCPOT/CHGCAR files from VASP or cube files from other codes.

                                                                                        -structure[source]
                                                                                        +structure[source]

                                                                                        The crystal structure associated with the volumetric data. Represents the lattice and atomic coordinates using the Structure class.

                                                                                        @@ -5226,7 +5224,7 @@

                                                                                        Submodules
                                                                                        -is_spin_polarized[source]
                                                                                        +is_spin_polarized[source]

                                                                                        Indicates if the simulation is spin-polarized. True for spin-polarized data (contains both total and spin-difference densities), False otherwise.

                                                                                        @@ -5238,7 +5236,7 @@

                                                                                        Submodules
                                                                                        -dim[source]
                                                                                        +dim[source]

                                                                                        The dimensions of the 3D volumetric grid along each axis in the format (nx, ny, nz), where nx, ny, and nz represent the number of grid points in the x, y, and z directions, respectively.

                                                                                        @@ -5251,7 +5249,7 @@

                                                                                        Submodules
                                                                                        -data[source]
                                                                                        +data[source]

                                                                                        A dictionary containing the volumetric data. Keys include: - “total”: A 3D NumPy array representing the total spin density. - “diff” (optional): A 3D NumPy array representing the spin-difference

                                                                                        @@ -5267,7 +5265,7 @@

                                                                                        Submodules
                                                                                        -ngridpts[source]
                                                                                        +ngridpts[source]

                                                                                        The total number of grid points in the volumetric data, calculated as nx * ny * nz using the grid dimensions.

                                                                                        @@ -5295,13 +5293,13 @@

                                                                                        Submodules
                                                                                        -copy() → Self[source]
                                                                                        +copy() → Self[source]

                                                                                        Make a copy of VolumetricData object.

                                                                                        -classmethod from_cube(filename: str | Path) → Self[source]
                                                                                        +classmethod from_cube(filename: str | Path) → Self[source]

                                                                                        Initialize the cube object and store the data as data.

                                                                                        Parameters:
                                                                                        @@ -5312,7 +5310,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_hdf5(filename: str, **kwargs) → Self[source]
                                                                                        +classmethod from_hdf5(filename: str, **kwargs) → Self[source]

                                                                                        Reads VolumetricData from HDF5 file.

                                                                                        Parameters:
                                                                                        @@ -5326,7 +5324,7 @@

                                                                                        Submodules
                                                                                        -get_average_along_axis(ind)[source]
                                                                                        +get_average_along_axis(ind)[source]

                                                                                        Get the averaged total of the volumetric data a certain axis direction. For example, useful for visualizing Hartree Potentials from a LOCPOT file.

                                                                                        @@ -5342,7 +5340,7 @@

                                                                                        Submodules
                                                                                        -get_axis_grid(ind)[source]
                                                                                        +get_axis_grid(ind)[source]

                                                                                        Get the grid for a particular axis.

                                                                                        Parameters:
                                                                                        @@ -5353,7 +5351,7 @@

                                                                                        Submodules
                                                                                        -get_integrated_diff(ind, radius, nbins=1)[source]
                                                                                        +get_integrated_diff(ind, radius, nbins=1)[source]

                                                                                        Get integrated difference of atom index ind up to radius. This can be an extremely computationally intensive process, depending on how many grid points are in the VolumetricData.

                                                                                        @@ -5378,7 +5376,7 @@

                                                                                        Submodules
                                                                                        -linear_add(other, scale_factor=1.0)[source]
                                                                                        +linear_add(other, scale_factor=1.0)[source]

                                                                                        Method to do a linear sum of volumetric objects. Used by + and - operators as well. Returns a VolumetricData object containing the linear sum.

                                                                                        @@ -5397,7 +5395,7 @@

                                                                                        Submodules
                                                                                        -linear_slice(p1, p2, n=100)[source]
                                                                                        +linear_slice(p1, p2, n=100)[source]

                                                                                        Get a linear slice of the volumetric data with n data points from point p1 to point p2, in the form of a list.

                                                                                        @@ -5417,13 +5415,13 @@

                                                                                        Submodules
                                                                                        -scale(factor)[source]
                                                                                        +scale(factor)[source]

                                                                                        Scale the data in place by a factor.

                                                                                        -property spin_data[source]
                                                                                        +property spin_data[source]

                                                                                        data}. Essentially, this provides the actual Spin.up and Spin.down data instead of the total and diff. Note that by definition, a @@ -5437,7 +5435,7 @@

                                                                                        Submodules
                                                                                        -to_cube(filename, comment: str = '')[source]
                                                                                        +to_cube(filename, comment: str = '')[source]

                                                                                        Write the total volumetric data to a cube file format, which consists of two comment lines, a header section defining the structure IN BOHR, and the data.

                                                                                        @@ -5452,7 +5450,7 @@

                                                                                        Submodules
                                                                                        -to_hdf5(filename)[source]
                                                                                        +to_hdf5(filename)[source]

                                                                                        Write the VolumetricData to a HDF5 format, which is a highly optimized format for reading storing large data. The mapping of the VolumetricData to this file format is as follows:

                                                                                        @@ -5476,7 +5474,7 @@

                                                                                        Submodules
                                                                                        -value_at(x, y, z)[source]
                                                                                        +value_at(x, y, z)[source]

                                                                                        Get a data value from self.data at a given point (x, y, z) in terms of fractional lattice parameters. Will be interpolated using a RegularGridInterpolator on self.data if (x, y, z) is not in the original @@ -5526,7 +5524,7 @@

                                                                                        Submodules
                                                                                        -class InputFile[source]
                                                                                        +class InputFile[source]

                                                                                        Bases: MSONable

                                                                                        Abstract base class to represent a single input file. Note that use of this class is optional; it is possible create an InputSet that does not rely on underlying @@ -5537,7 +5535,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_file(path: PathLike) → None[source]
                                                                                        +classmethod from_file(path: PathLike) → None[source]

                                                                                        Creates an InputFile object from a file.

                                                                                        Parameters:
                                                                                        @@ -5551,7 +5549,7 @@

                                                                                        Submodules
                                                                                        -abstract classmethod from_str(contents: str) → None[source]
                                                                                        +abstract classmethod from_str(contents: str) → None[source]

                                                                                        Create an InputFile object from a string.

                                                                                        Parameters:
                                                                                        @@ -5565,13 +5563,13 @@

                                                                                        Submodules
                                                                                        -abstract get_str() → str[source]
                                                                                        +abstract get_str() → str[source]

                                                                                        Return a string representation of an entire input file.

                                                                                        -write_file(filename: PathLike) → None[source]
                                                                                        +write_file(filename: PathLike) → None[source]

                                                                                        Write the input file.

                                                                                        Parameters:
                                                                                        @@ -5584,14 +5582,14 @@

                                                                                        Submodules
                                                                                        -class InputGenerator[source]
                                                                                        +class InputGenerator[source]

                                                                                        Bases: MSONable

                                                                                        InputGenerator classes serve as generators for Input objects. They contain settings or sets of instructions for how to create Input from a set of coordinates or a previous calculation directory.

                                                                                        -abstract get_input_set(*args, **kwargs)[source]
                                                                                        +abstract get_input_set(*args, **kwargs)[source]

                                                                                        Generate an InputSet object. Typically the first argument to this method will be a Structure or other form of atomic coordinates.

                                                                                        @@ -5600,7 +5598,7 @@

                                                                                        Submodules
                                                                                        -class InputSet(inputs: dict[PathLike, str | InputFile] | None = None, **kwargs)[source]
                                                                                        +class InputSet(inputs: dict[PathLike, str | InputFile] | None = None, **kwargs)[source]

                                                                                        Bases: MSONable, MutableMapping

                                                                                        Abstract base class for all InputSet classes. InputSet are dict-like containers for all calculation input data.

                                                                                        @@ -5627,7 +5625,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_directory(directory: PathLike) → None[source]
                                                                                        +classmethod from_directory(directory: PathLike) → None[source]

                                                                                        Construct an InputSet from a directory of one or more files.

                                                                                        Parameters:
                                                                                        @@ -5638,7 +5636,7 @@

                                                                                        Submodules
                                                                                        -validate() → bool[source]
                                                                                        +validate() → bool[source]

                                                                                        A place to implement basic checks to verify the validity of an input set. Can be as simple or as complex as desired.

                                                                                        Will raise a NotImplementedError unless overloaded by the inheriting class.

                                                                                        @@ -5646,7 +5644,7 @@

                                                                                        Submodules
                                                                                        -write_input(directory: PathLike, make_dir: bool = True, overwrite: bool = True, zip_inputs: bool = False) → None[source]
                                                                                        +write_input(directory: PathLike, make_dir: bool = True, overwrite: bool = True, zip_inputs: bool = False) → None[source]

                                                                                        Write inputs to one or more files.

                                                                                        Parameters:
                                                                                        @@ -5666,7 +5664,7 @@

                                                                                        Submodules
                                                                                        -exception ParseError[source]
                                                                                        +exception ParseError[source]

                                                                                        Bases: SyntaxError

                                                                                        Indicate a problem was encountered during parsing due to unexpected formatting.

                                                                                        @@ -5677,7 +5675,7 @@

                                                                                        Submodules
                                                                                        -class Cssr(structure: Structure)[source]
                                                                                        +class Cssr(structure: Structure)[source]

                                                                                        Bases: object

                                                                                        Basic object for working with Cssr file. Right now, only conversion from a Structure to a Cssr file is supported.

                                                                                        @@ -5688,7 +5686,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_file(filename: str | Path) → Self[source]
                                                                                        +classmethod from_file(filename: str | Path) → Self[source]

                                                                                        Reads a CSSR file to a Cssr object.

                                                                                        Parameters:
                                                                                        @@ -5702,7 +5700,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_str(string: str) → Self[source]
                                                                                        +classmethod from_str(string: str) → Self[source]

                                                                                        Reads a string representation to a Cssr object.

                                                                                        Parameters:
                                                                                        @@ -5716,7 +5714,7 @@

                                                                                        Submodules
                                                                                        -write_file(filename)[source]
                                                                                        +write_file(filename)[source]

                                                                                        Write out a CSSR file.

                                                                                        Parameters:
                                                                                        @@ -5738,7 +5736,7 @@

                                                                                        Submodules
                                                                                        -class BSEOutput(filename)[source]
                                                                                        +class BSEOutput(filename)[source]

                                                                                        Bases: object

                                                                                        A bse output file parser. The start…

                                                                                        All energies are in eV.

                                                                                        @@ -5751,7 +5749,7 @@

                                                                                        Submodules
                                                                                        -class BasisSetReader(filename)[source]
                                                                                        +class BasisSetReader(filename)[source]

                                                                                        Bases: object

                                                                                        A basis set reader. Basis set are stored in data as a dict: @@ -5764,12 +5762,12 @@

                                                                                        Submodules
                                                                                        -infos_on_basis_set()[source]
                                                                                        +infos_on_basis_set()[source]

                                                                                        -set_n_nlmo()[source]
                                                                                        +set_n_nlmo()[source]

                                                                                        The number of nlm orbitals for the basis set.

                                                                                        @@ -5777,7 +5775,7 @@

                                                                                        Submodules
                                                                                        -class FiestaInput(mol, correlation_grid: dict[str, str] | None = None, exc_dft_option: dict[str, str] | None = None, cohsex_options: dict[str, str] | None = None, gw_options: dict[str, str] | None = None, bse_tddft_options: dict[str, str] | None = None)[source]
                                                                                        +class FiestaInput(mol, correlation_grid: dict[str, str] | None = None, exc_dft_option: dict[str, str] | None = None, cohsex_options: dict[str, str] | None = None, gw_options: dict[str, str] | None = None, bse_tddft_options: dict[str, str] | None = None)[source]

                                                                                        Bases: MSONable

                                                                                        Input File for Fiesta called “cell.in” by default (mandatory in Fiesta for now).

                                                                                        @@ -5794,13 +5792,13 @@

                                                                                        Submodules
                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        MSONable dict.

                                                                                        -dump_bse_data_in_gw_run(BSE_dump=True)[source]
                                                                                        +dump_bse_data_in_gw_run(BSE_dump=True)[source]

                                                                                        Set the “do_bse” variable to 1 or 0 in cell.in.

                                                                                        Parameters:
                                                                                        @@ -5811,7 +5809,7 @@

                                                                                        Submodules
                                                                                        -dump_tddft_data_in_gw_run(tddft_dump: bool = True)[source]
                                                                                        +dump_tddft_data_in_gw_run(tddft_dump: bool = True)[source]

                                                                                        Set the do_tddft variable to 1 or 0 in cell.in.

                                                                                        Parameters:
                                                                                        @@ -5822,7 +5820,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                                        +classmethod from_dict(dct: dict) → Self[source]
                                                                                        Parameters:

                                                                                        dct (dict) – Dict representation.

                                                                                        @@ -5835,7 +5833,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_file(filename: str | Path) → Self[source]
                                                                                        +classmethod from_file(filename: str | Path) → Self[source]

                                                                                        Read an Fiesta input from a file. Currently tested to work with files generated from this class itself.

                                                                                        @@ -5850,7 +5848,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_str(string_input: str) → Self[source]
                                                                                        +classmethod from_str(string_input: str) → Self[source]

                                                                                        Read an FiestaInput from a string. Currently tested to work with files generated from this class itself.

                                                                                        @@ -5865,25 +5863,25 @@

                                                                                        Submodules
                                                                                        -property infos_on_system[source]
                                                                                        +property infos_on_system[source]

                                                                                        Infos on initial parameters as in the log file of Fiesta.

                                                                                        -static make_full_bse_densities_folder(folder)[source]
                                                                                        +static make_full_bse_densities_folder(folder)[source]

                                                                                        Mkdir “FULL_BSE_Densities” folder (needed for bse run) in the desired folder.

                                                                                        -property molecule[source]
                                                                                        +property molecule[source]

                                                                                        Molecule associated with this FiestaInput.

                                                                                        -set_auxiliary_basis_set(folder, auxiliary_folder, auxiliary_basis_set_type='aug_cc_pvtz')[source]
                                                                                        +set_auxiliary_basis_set(folder, auxiliary_folder, auxiliary_basis_set_type='aug_cc_pvtz')[source]

                                                                                        copy in the desired folder the needed auxiliary basis set “X2.ion” where X is a specie.

                                                                                        Parameters:
                                                                                        @@ -5898,7 +5896,7 @@

                                                                                        Submodules
                                                                                        -set_bse_options(n_excitations=10, nit_bse=200)[source]
                                                                                        +set_bse_options(n_excitations=10, nit_bse=200)[source]

                                                                                        Set parameters in cell.in for a BSE computation.

                                                                                        Parameters:
                                                                                        @@ -5914,7 +5912,7 @@

                                                                                        Submodules
                                                                                        -set_gw_options(nv_band=10, nc_band=10, n_iteration=5, n_grid=6, dE_grid=0.5)[source]
                                                                                        +set_gw_options(nv_band=10, nc_band=10, n_iteration=5, n_grid=6, dE_grid=0.5)[source]

                                                                                        Set parameters in cell.in for a GW computation.

                                                                                        Parameters:
                                                                                        @@ -5930,7 +5928,7 @@

                                                                                        Submodules
                                                                                        -write_file(filename: str | Path) → None[source]
                                                                                        +write_file(filename: str | Path) → None[source]

                                                                                        Write FiestaInput to a file.

                                                                                        Parameters:
                                                                                        @@ -5943,7 +5941,7 @@

                                                                                        Submodules
                                                                                        -class FiestaOutput(filename)[source]
                                                                                        +class FiestaOutput(filename)[source]

                                                                                        Bases: object

                                                                                        A Fiesta output file parser.

                                                                                        All energies are in eV.

                                                                                        @@ -5956,7 +5954,7 @@

                                                                                        Submodules
                                                                                        -class FiestaRun(folder: str | None = None, grid: Tuple3Ints = (2, 2, 2), log_file: str = 'log')[source]
                                                                                        +class FiestaRun(folder: str | None = None, grid: Tuple3Ints = (2, 2, 2), log_file: str = 'log')[source]

                                                                                        Bases: MSONable

                                                                                        To run FIESTA inside python:

                                                                                        if grid is [x,x] then bse runs @@ -5975,19 +5973,19 @@

                                                                                        Submodules
                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        MSONable dict.

                                                                                        -bse_run()[source]
                                                                                        +bse_run()[source]

                                                                                        Perform BSE run.

                                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                                        +classmethod from_dict(dct: dict) → Self[source]
                                                                                        Parameters:

                                                                                        dct (dict) – Dict representation.

                                                                                        @@ -6000,7 +5998,7 @@

                                                                                        Submodules
                                                                                        -run()[source]
                                                                                        +run()[source]

                                                                                        Perform FIESTA (gw) run.

                                                                                        @@ -6008,7 +6006,7 @@

                                                                                        Submodules
                                                                                        -class Nwchem2Fiesta(folder, filename='nwchem', log_file='log_n2f')[source]
                                                                                        +class Nwchem2Fiesta(folder, filename='nwchem', log_file='log_n2f')[source]

                                                                                        Bases: MSONable

                                                                                        To run NWCHEM2FIESTA inside python:

                                                                                        If nwchem.nw is the input, nwchem.out the output, and structure.movecs the @@ -6025,13 +6023,13 @@

                                                                                        Submodules
                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        MSONable dict.

                                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                                        +classmethod from_dict(dct: dict) → Self[source]
                                                                                        Parameters:

                                                                                        dct (dict) – Dict representation.

                                                                                        @@ -6044,7 +6042,7 @@

                                                                                        Submodules
                                                                                        -run()[source]
                                                                                        +run()[source]

                                                                                        Perform actual NWCHEM2FIESTA run.

                                                                                        @@ -6056,7 +6054,7 @@

                                                                                        Submodules
                                                                                        -class GaussianInput(mol, charge=None, spin_multiplicity=None, title=None, functional='HF', basis_set='6-31G(d)', route_parameters=None, input_parameters=None, link0_parameters=None, dieze_tag='#P', gen_basis=None)[source]
                                                                                        +class GaussianInput(mol, charge=None, spin_multiplicity=None, title=None, functional='HF', basis_set='6-31G(d)', route_parameters=None, input_parameters=None, link0_parameters=None, dieze_tag='#P', gen_basis=None)[source]

                                                                                        Bases: object

                                                                                        A Gaussian input file.

                                                                                        @@ -6096,13 +6094,13 @@

                                                                                        Submodules
                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        MSONable dict.

                                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                                        +classmethod from_dict(dct: dict) → Self[source]
                                                                                        Parameters:

                                                                                        dct – dict.

                                                                                        @@ -6115,7 +6113,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_file(filename: str | Path) → Self[source]
                                                                                        +classmethod from_file(filename: str | Path) → Self[source]

                                                                                        Creates GaussianInput from a file.

                                                                                        Parameters:
                                                                                        @@ -6129,7 +6127,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_str(contents: str) → Self[source]
                                                                                        +classmethod from_str(contents: str) → Self[source]

                                                                                        Creates GaussianInput from a string.

                                                                                        Parameters:
                                                                                        @@ -6143,25 +6141,25 @@

                                                                                        Submodules
                                                                                        -get_cart_coords() → str[source]
                                                                                        +get_cart_coords() → str[source]

                                                                                        Return the Cartesian coordinates of the molecule.

                                                                                        -get_zmatrix()[source]
                                                                                        +get_zmatrix()[source]

                                                                                        Get a z-matrix representation of the molecule.

                                                                                        -property molecule[source]
                                                                                        +property molecule[source]

                                                                                        Molecule associated with this GaussianInput.

                                                                                        -to_str(cart_coords=False)[source]
                                                                                        +to_str(cart_coords=False)[source]

                                                                                        Return GaussianInput string.

                                                                                        Parameters:
                                                                                        @@ -6173,7 +6171,7 @@

                                                                                        Submodules
                                                                                        -write_file(filename, cart_coords=False)[source]
                                                                                        +write_file(filename, cart_coords=False)[source]

                                                                                        Write the input string into a file.

                                                                                        Option: see __str__ method

                                                                                        @@ -6182,13 +6180,13 @@

                                                                                        Submodules
                                                                                        -class GaussianOutput(filename: PathLike)[source]
                                                                                        +class GaussianOutput(filename: PathLike)[source]

                                                                                        Bases: object

                                                                                        Parser for Gaussian output files.

                                                                                        Note: Still in early beta.

                                                                                        -structures[source]
                                                                                        +structures[source]

                                                                                        All structures from the calculation in the standard orientation. If the symmetry is not considered, the standard orientation is not printed out and the input orientation is used instead. Check the standard_orientation @@ -6202,7 +6200,7 @@

                                                                                        Submodules
                                                                                        -structures_input_orientation[source]
                                                                                        +structures_input_orientation[source]

                                                                                        All structures from the calculation in the input orientation or the Z-matrix orientation (if an opt=z-matrix was requested).

                                                                                        @@ -6214,7 +6212,7 @@

                                                                                        Submodules
                                                                                        -opt_structures[source]
                                                                                        +opt_structures[source]

                                                                                        All optimized structures from the calculation in the standard orientation, if the attribute ‘standard_orientation’ is True, otherwise in the input or the Z-matrix orientation.

                                                                                        @@ -6227,7 +6225,7 @@

                                                                                        Submodules
                                                                                        -energies[source]
                                                                                        +energies[source]

                                                                                        All energies from the calculation.

                                                                                        Type:
                                                                                        @@ -6238,7 +6236,7 @@

                                                                                        Submodules
                                                                                        -eigenvalues[source]
                                                                                        +eigenvalues[source]

                                                                                        List of eigenvalues for the last geometry.

                                                                                        Type:
                                                                                        @@ -6249,7 +6247,7 @@

                                                                                        Submodules
                                                                                        -MO_coefficients[source]
                                                                                        +MO_coefficients[source]

                                                                                        Matrix of MO coefficients for the last geometry.

                                                                                        Type:
                                                                                        @@ -6260,7 +6258,7 @@

                                                                                        Submodules
                                                                                        -cart_forces[source]
                                                                                        +cart_forces[source]

                                                                                        All Cartesian forces from the calculation.

                                                                                        Type:
                                                                                        @@ -6271,7 +6269,7 @@

                                                                                        Submodules
                                                                                        -frequencies[source]
                                                                                        +frequencies[source]

                                                                                        A list for each freq calculation and for each mode of a dict with {

                                                                                        @@ -6295,7 +6293,7 @@

                                                                                        Submodules
                                                                                        -hessian[source]
                                                                                        +hessian[source]

                                                                                        Matrix of second derivatives of the energy with respect to cartesian coordinates in the input orientation frame. Need #P in the route section in order to be in the output.

                                                                                        @@ -6308,7 +6306,7 @@

                                                                                        Submodules
                                                                                        -properly_terminated[source]
                                                                                        +properly_terminated[source]

                                                                                        True if run has properly terminated.

                                                                                        Type:
                                                                                        @@ -6319,7 +6317,7 @@

                                                                                        Submodules
                                                                                        -is_pcm[source]
                                                                                        +is_pcm[source]

                                                                                        True if run is a PCM run.

                                                                                        Type:
                                                                                        @@ -6330,7 +6328,7 @@

                                                                                        Submodules
                                                                                        -is_spin[source]
                                                                                        +is_spin[source]

                                                                                        True if it is an unrestricted run.

                                                                                        Type:
                                                                                        @@ -6341,7 +6339,7 @@

                                                                                        Submodules
                                                                                        -stationary_type[source]
                                                                                        +stationary_type[source]

                                                                                        If it is a relaxation run, indicates whether it is a minimum (Minimum) or a saddle point (“Saddle”).

                                                                                        @@ -6353,7 +6351,7 @@

                                                                                        Submodules
                                                                                        -corrections[source]
                                                                                        +corrections[source]

                                                                                        Thermochemical corrections if this run is a Freq run as a dict. Keys are “Zero-point”, “Thermal”, “Enthalpy” and “Gibbs Free Energy”.

                                                                                        @@ -6365,7 +6363,7 @@

                                                                                        Submodules
                                                                                        -functional[source]
                                                                                        +functional[source]

                                                                                        Functional used in the run.

                                                                                        Type:
                                                                                        @@ -6376,7 +6374,7 @@

                                                                                        Submodules
                                                                                        -basis_set[source]
                                                                                        +basis_set[source]

                                                                                        Basis set used in the run.

                                                                                        Type:
                                                                                        @@ -6387,7 +6385,7 @@

                                                                                        Submodules
                                                                                        -route[source]
                                                                                        +route[source]

                                                                                        Additional route parameters as a dict. For example, {‘SP’:””, “SCF”:”Tight”}.

                                                                                        @@ -6399,7 +6397,7 @@

                                                                                        Submodules
                                                                                        -dieze_tag[source]
                                                                                        +dieze_tag[source]

                                                                                        # preceding the route line, e.g. “#P”.

                                                                                        Type:
                                                                                        @@ -6410,7 +6408,7 @@

                                                                                        Submodules
                                                                                        -link0[source]
                                                                                        +link0[source]

                                                                                        Link0 parameters as a dict. e.g. {“%mem”: “1000MW”}.

                                                                                        Type:
                                                                                        @@ -6421,7 +6419,7 @@

                                                                                        Submodules
                                                                                        -charge[source]
                                                                                        +charge[source]

                                                                                        Charge for structure.

                                                                                        Type:
                                                                                        @@ -6432,7 +6430,7 @@

                                                                                        Submodules
                                                                                        -spin_multiplicity[source]
                                                                                        +spin_multiplicity[source]

                                                                                        Spin multiplicity for structure.

                                                                                        Type:
                                                                                        @@ -6443,7 +6441,7 @@

                                                                                        Submodules
                                                                                        -num_basis_func[source]
                                                                                        +num_basis_func[source]

                                                                                        Number of basis functions in the run.

                                                                                        Type:
                                                                                        @@ -6454,7 +6452,7 @@

                                                                                        Submodules
                                                                                        -electrons[source]
                                                                                        +electrons[source]

                                                                                        Number of alpha and beta electrons as (N alpha, N beta).

                                                                                        Type:
                                                                                        @@ -6465,7 +6463,7 @@

                                                                                        Submodules
                                                                                        -pcm[source]
                                                                                        +pcm[source]

                                                                                        PCM parameters and output if available.

                                                                                        Type:
                                                                                        @@ -6476,7 +6474,7 @@

                                                                                        Submodules
                                                                                        -errors[source]
                                                                                        +errors[source]

                                                                                        Error if not properly terminated (list to be completed in error_defs).

                                                                                        Type:
                                                                                        @@ -6487,7 +6485,7 @@

                                                                                        Submodules
                                                                                        -Mulliken_charges[source]
                                                                                        +Mulliken_charges[source]

                                                                                        Mulliken atomic charges.

                                                                                        Type:
                                                                                        @@ -6498,7 +6496,7 @@

                                                                                        Submodules
                                                                                        -eigenvectors[source]
                                                                                        +eigenvectors[source]

                                                                                        Matrix of shape (num_basis_func, num_basis_func). Each column is an eigenvectors and contains AO coefficients of an MO. eigenvectors[Spin] = mat(num_basis_func, num_basis_func).

                                                                                        @@ -6511,7 +6509,7 @@

                                                                                        Submodules
                                                                                        -molecular_orbital[source]
                                                                                        +molecular_orbital[source]

                                                                                        MO development coefficients on AO in a more convenient array dict for each atom and basis set label. mo[Spin][OM j][atom i] = {AO_k: coeff, AO_k: coeff … }.

                                                                                        @@ -6524,7 +6522,7 @@

                                                                                        Submodules
                                                                                        -atom_basis_labels[source]
                                                                                        +atom_basis_labels[source]

                                                                                        Labels of AO for each atoms. These labels are those used in the output of molecular orbital coefficients (POP=Full) and in the molecular_orbital array dict. atom_basis_labels[iatom] = [AO_k, AO_k, …].

                                                                                        @@ -6537,7 +6535,7 @@

                                                                                        Submodules
                                                                                        -resumes[source]
                                                                                        +resumes[source]

                                                                                        List of gaussian data resume given at the end of the output file before the quotation. The resumes are given as string.

                                                                                        @@ -6549,7 +6547,7 @@

                                                                                        Submodules
                                                                                        -title[source]
                                                                                        +title[source]

                                                                                        Title of the gaussian run.

                                                                                        Type:
                                                                                        @@ -6560,7 +6558,7 @@

                                                                                        Submodules
                                                                                        -standard_orientation[source]
                                                                                        +standard_orientation[source]

                                                                                        If True, the geometries stored in the structures are in the standard orientation. Else, the geometries are in the input orientation.

                                                                                        @@ -6572,7 +6570,7 @@

                                                                                        Submodules
                                                                                        -bond_orders[source]
                                                                                        +bond_orders[source]

                                                                                        Dict of bond order values read in the output file such as: {(0, 1): 0.8709, (1, 6): 1.234, …}. The keys are the atom indexes and the values are the Wiberg bond indexes that are @@ -6586,26 +6584,26 @@

                                                                                        Submodules
                                                                                        -to_input()[source]
                                                                                        +to_input()[source]

                                                                                        Return a GaussianInput object using the last geometry and the same calculation parameters.

                                                                                        -read_scan()[source]
                                                                                        +read_scan()[source]

                                                                                        Read a potential energy surface from a gaussian scan calculation.

                                                                                        -get_scan_plot()[source]
                                                                                        +get_scan_plot()[source]

                                                                                        Get a matplotlib plot of the potential energy surface

                                                                                        -save_scan_plot()[source]
                                                                                        +save_scan_plot()[source]

                                                                                        Save a matplotlib plot of the potential energy surface to a file

                                                                                        @@ -6616,25 +6614,25 @@

                                                                                        Submodules
                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        JSON-serializable dict representation.

                                                                                        -property final_energy[source]
                                                                                        +property final_energy[source]

                                                                                        Final energy in Gaussian output.

                                                                                        -property final_structure[source]
                                                                                        +property final_structure[source]

                                                                                        Final structure in Gaussian output.

                                                                                        -get_scan_plot(coords=None)[source]
                                                                                        +get_scan_plot(coords=None)[source]

                                                                                        Get a matplotlib plot of the potential energy surface.

                                                                                        Parameters:
                                                                                        @@ -6645,7 +6643,7 @@

                                                                                        Submodules
                                                                                        -get_spectre_plot(sigma=0.05, step=0.01)[source]
                                                                                        +get_spectre_plot(sigma=0.05, step=0.01)[source]

                                                                                        Get a matplotlib plot of the UV-visible xas. Transitions are plotted as vertical lines and as a sum of normal functions with sigma with. The broadening is applied in energy and the xas is plotted as a function @@ -6674,7 +6672,7 @@

                                                                                        Submodules
                                                                                        -read_excitation_energies()[source]
                                                                                        +read_excitation_energies()[source]

                                                                                        Read a excitation energies after a TD-DFT calculation.

                                                                                        Returns:
                                                                                        @@ -6692,7 +6690,7 @@

                                                                                        Submodules
                                                                                        -read_scan()[source]
                                                                                        +read_scan()[source]

                                                                                        Read a potential energy surface from a gaussian scan calculation.

                                                                                        Returns:
                                                                                        @@ -6710,7 +6708,7 @@

                                                                                        Submodules
                                                                                        -save_scan_plot(filename='scan.pdf', img_format='pdf', coords=None)[source]
                                                                                        +save_scan_plot(filename='scan.pdf', img_format='pdf', coords=None)[source]

                                                                                        Save matplotlib plot of the potential energy surface to a file.

                                                                                        Parameters:
                                                                                        @@ -6725,7 +6723,7 @@

                                                                                        Submodules
                                                                                        -save_spectre_plot(filename='spectre.pdf', img_format='pdf', sigma=0.05, step=0.01)[source]
                                                                                        +save_spectre_plot(filename='spectre.pdf', img_format='pdf', sigma=0.05, step=0.01)[source]

                                                                                        Save matplotlib plot of the spectre to a file.

                                                                                        Parameters:
                                                                                        @@ -6741,7 +6739,7 @@

                                                                                        Submodules
                                                                                        -to_input(mol=None, charge=None, spin_multiplicity=None, title=None, functional=None, basis_set=None, route_parameters=None, input_parameters=None, link0_parameters=None, dieze_tag=None, cart_coords=False)[source]
                                                                                        +to_input(mol=None, charge=None, spin_multiplicity=None, title=None, functional=None, basis_set=None, route_parameters=None, input_parameters=None, link0_parameters=None, dieze_tag=None, cart_coords=False)[source]

                                                                                        Create a new input object using by default the last geometry read in the output file and with the same calculation parameters. Arguments are the same as GaussianInput class.

                                                                                        @@ -6759,7 +6757,7 @@

                                                                                        Submodules
                                                                                        -read_route_line(route)[source]
                                                                                        +read_route_line(route)[source]

                                                                                        read route line in gaussian input/output and return functional basis_set and a dictionary of other route parameters.

                                                                                        @@ -6782,7 +6780,7 @@

                                                                                        Submodules

                                                                                        pymatgen.io.icet module

                                                                                        -class IcetSQS(structure: Structure, scaling: int, instances: int | None, cluster_cutoffs: dict[int, float], sqs_method: str | None = None, sqs_kwargs: dict | None = None)[source]
                                                                                        +class IcetSQS(structure: Structure, scaling: int, instances: int | None, cluster_cutoffs: dict[int, float], sqs_method: str | None = None, sqs_kwargs: dict | None = None)[source]

                                                                                        Bases: object

                                                                                        Interface to the Icet library of SQS structure generation tools.

                                                                                        https://icet.materialsmodeling.org

                                                                                        @@ -6810,7 +6808,7 @@

                                                                                        Submodules
                                                                                        -enumerate_sqs_structures(cluster_space: _ClusterSpace | None = None) → list[source]
                                                                                        +enumerate_sqs_structures(cluster_space: _ClusterSpace | None = None) → list[source]

                                                                                        Generate an SQS by enumeration of all possible arrangements.

                                                                                        Adapted from icet.tools.structure_generation.generate_sqs_by_enumeration to accommodate multiprocessing.

                                                                                        @@ -6837,7 +6835,7 @@

                                                                                        Submodules
                                                                                        -get_icet_sqs_obj(material: Atoms | Structure, cluster_space: _ClusterSpace | None = None) → float[source]
                                                                                        +get_icet_sqs_obj(material: Atoms | Structure, cluster_space: _ClusterSpace | None = None) → float[source]

                                                                                        Get the SQS objective function.

                                                                                        Parameters:
                                                                                        @@ -6857,13 +6855,13 @@

                                                                                        Submodules
                                                                                        -monte_carlo_sqs_structures() → list[source]
                                                                                        +monte_carlo_sqs_structures() → list[source]

                                                                                        Run self.instances Monte Carlo SQS search with Icet.

                                                                                        -run() → Sqs[source]
                                                                                        +run() → Sqs[source]

                                                                                        Run the SQS search with icet.

                                                                                        Returns:
                                                                                        @@ -6874,12 +6872,12 @@

                                                                                        Submodules
                                                                                        -sqs_kwarg_names: ClassVar[dict[str, tuple[str, ...]]] = {'enumeration': ('include_smaller_cells', 'pbc', 'optimality_weight', 'tol'), 'monte_carlo': ('include_smaller_cells', 'pbc', 'T_start', 'T_stop', 'n_steps', 'optimality_weight', 'random_seed', 'tol')}[source]
                                                                                        +sqs_kwarg_names: ClassVar[dict[str, tuple[str, ...]]] = {'enumeration': ('include_smaller_cells', 'pbc', 'optimality_weight', 'tol'), 'monte_carlo': ('include_smaller_cells', 'pbc', 'T_start', 'T_stop', 'n_steps', 'optimality_weight', 'random_seed', 'tol')}[source]

                                                                                        -sqs_methods: tuple[str, ...] = ('enumeration', 'monte_carlo')[source]
                                                                                        +sqs_methods: tuple[str, ...] = ('enumeration', 'monte_carlo')[source]
                                                                                        @@ -6891,12 +6889,12 @@

                                                                                        Submodules
                                                                                        -class JarvisAtomsAdaptor[source]
                                                                                        +class JarvisAtomsAdaptor[source]

                                                                                        Bases: object

                                                                                        Adaptor serves as a bridge between JARVIS Atoms and pymatgen objects.

                                                                                        -static get_atoms(structure)[source]
                                                                                        +static get_atoms(structure)[source]

                                                                                        Get JARVIS Atoms object from pymatgen structure.

                                                                                        Parameters:
                                                                                        @@ -6910,7 +6908,7 @@

                                                                                        Submodules
                                                                                        -static get_structure(atoms)[source]
                                                                                        +static get_structure(atoms)[source]

                                                                                        Get pymatgen structure from JARVIS Atoms.

                                                                                        Parameters:
                                                                                        @@ -6932,12 +6930,12 @@

                                                                                        Submodules
                                                                                        -class LMTOCopl(filename='COPL', to_eV=False)[source]
                                                                                        +class LMTOCopl(filename='COPL', to_eV=False)[source]

                                                                                        Bases: object

                                                                                        Read COPL files, which contain COHP data.

                                                                                        -cohp_data[source]
                                                                                        +cohp_data[source]

                                                                                        Contains the COHP data of the form: {bond: {“COHP”: {Spin.up: cohps, Spin.down:cohps},

                                                                                        @@ -6953,7 +6951,7 @@

                                                                                        Submodules
                                                                                        -efermi[source]
                                                                                        +efermi[source]

                                                                                        The Fermi energy in Ry or eV.

                                                                                        Type:
                                                                                        @@ -6964,7 +6962,7 @@

                                                                                        Submodules
                                                                                        -energies[source]
                                                                                        +energies[source]

                                                                                        Sequence of energies in Ry or eV.

                                                                                        Type:
                                                                                        @@ -6975,7 +6973,7 @@

                                                                                        Submodules
                                                                                        -is_spin_polarized[source]
                                                                                        +is_spin_polarized[source]

                                                                                        True if the calculation is spin-polarized.

                                                                                        Type:
                                                                                        @@ -6997,7 +6995,7 @@

                                                                                        Submodules
                                                                                        -class LMTOCtrl(structure: Structure, header: str | None = None, version: str = 'LMASA-47')[source]
                                                                                        +class LMTOCtrl(structure: Structure, header: str | None = None, version: str = 'LMASA-47')[source]

                                                                                        Bases: object

                                                                                        Parse CTRL files from the Stuttgart LMTO-ASA code. Currently, only HEADER, VERS and the structure can be used.

                                                                                        @@ -7013,7 +7011,7 @@

                                                                                        Submodules
                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        Get the CTRL as a dictionary. “SITE” and “CLASS” are of the form {‘CATEGORY’: {‘TOKEN’: value}}, the rest is of the form ‘TOKEN’/’CATEGORY’: value. It gets the conventional standard @@ -7024,7 +7022,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                                        +classmethod from_dict(dct: dict) → Self[source]

                                                                                        Creates a CTRL file object from a dictionary. The dictionary must contain the items “ALAT”, PLAT” and “SITE”.

                                                                                        @@ -7049,7 +7047,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_file(filename: str | Path = 'CTRL', **kwargs) → Self[source]
                                                                                        +classmethod from_file(filename: str | Path = 'CTRL', **kwargs) → Self[source]

                                                                                        Creates a CTRL file object from an existing file.

                                                                                        Parameters:
                                                                                        @@ -7063,7 +7061,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_str(data: str, sigfigs: int = 8) → Self[source]
                                                                                        +classmethod from_str(data: str, sigfigs: int = 8) → Self[source]

                                                                                        Creates a CTRL file object from a string. This will mostly be used to read an LMTOCtrl object from a CTRL file. Empty spheres are ignored.

                                                                                        @@ -7079,14 +7077,14 @@

                                                                                        Submodules
                                                                                        -get_str(sigfigs=8) → str[source]
                                                                                        +get_str(sigfigs=8) → str[source]

                                                                                        Generate the string representation of the CTRL file. This is the minimal CTRL file necessary to execute lmhart.run.

                                                                                        -write_file(filename='CTRL', **kwargs)[source]
                                                                                        +write_file(filename='CTRL', **kwargs)[source]

                                                                                        Write a CTRL file with structure, HEADER, and VERS that can be used as input for lmhart.run.

                                                                                        @@ -7101,7 +7099,7 @@

                                                                                        Submodules
                                                                                        -add_atoms(molecule: Molecule, organized_cps: dict[str, dict[Any, dict[str, Any]]], bond_atom_criterion: Literal['qtaim', 'distance', 'combined'] = 'combined', dist_threshold_bond: float = 1.0, dist_threshold_ring_cage: float = 3.0, distance_margin: float = 0.5) → dict[str, dict[str, dict[str, Any]]][source]
                                                                                        +add_atoms(molecule: Molecule, organized_cps: dict[str, dict[Any, dict[str, Any]]], bond_atom_criterion: Literal['qtaim', 'distance', 'combined'] = 'combined', dist_threshold_bond: float = 1.0, dist_threshold_ring_cage: float = 3.0, distance_margin: float = 0.5) → dict[str, dict[str, dict[str, Any]]][source]

                                                                                        Modify bond, ring, and cage CPs to include information about surrounding critical points. Bonds will include information about the atoms that make up the bond. Rings will include the names of neighboring bonds and the indices of the atoms involved, and cages will include information on neighboring rings, bonds, and the atoms @@ -7141,7 +7139,7 @@

                                                                                        Submodules
                                                                                        -extract_info_from_cp_text(lines_split: list[list[str]], cp_type: Literal['atom', 'bond', 'ring', 'cage'], conditionals: dict[str, list[str]]) → tuple[str, dict[str, Any]][source]
                                                                                        +extract_info_from_cp_text(lines_split: list[list[str]], cp_type: Literal['atom', 'bond', 'ring', 'cage'], conditionals: dict[str, list[str]]) → tuple[str, dict[str, Any]][source]

                                                                                        Extract specific information from a Multiwfn QTAIM output.

                                                                                        Parameters:
                                                                                        @@ -7164,7 +7162,7 @@

                                                                                        Submodules
                                                                                        -get_qtaim_descs(file: PathLike) → dict[str, dict[str, Any]][source]
                                                                                        +get_qtaim_descs(file: PathLike) → dict[str, dict[str, Any]][source]

                                                                                        Parse CPprop file from multiwfn by parsing each individual critical-point section.

                                                                                        Parameters:
                                                                                        @@ -7181,7 +7179,7 @@

                                                                                        Submodules
                                                                                        -map_atoms_cps(molecule: Molecule, atom_cp_dict: dict[str, dict[str, Any]], max_distance: float = 0.5) → tuple[dict[int, dict[str, Any]], list[int]][source]
                                                                                        +map_atoms_cps(molecule: Molecule, atom_cp_dict: dict[str, dict[str, Any]], max_distance: float = 0.5) → tuple[dict[int, dict[str, Any]], list[int]][source]

                                                                                        Connect atom CPs to atoms by their positions.

                                                                                        Parameters:
                                                                                        @@ -7209,7 +7207,7 @@

                                                                                        Submodules
                                                                                        -match_atom_cp(molecule: Molecule, index: int, atom_cp_dict: dict[str, dict[str, Any]], max_distance: float = 0.5) → tuple[str | None, dict][source]
                                                                                        +match_atom_cp(molecule: Molecule, index: int, atom_cp_dict: dict[str, dict[str, Any]], max_distance: float = 0.5) → tuple[str | None, dict][source]

                                                                                        From a dictionary with an atom’s position and element symbol, find the corresponding cp in the atom CP dictionary

                                                                                        Parameters:
                                                                                        @@ -7238,7 +7236,7 @@

                                                                                        Submodules
                                                                                        -parse_cp(lines: list[str]) → tuple[str | None, dict[str, Any]][source]
                                                                                        +parse_cp(lines: list[str]) → tuple[str | None, dict[str, Any]][source]

                                                                                        Parse information from a single QTAIM critical point.

                                                                                        Parameters:
                                                                                        @@ -7256,7 +7254,7 @@

                                                                                        Submodules
                                                                                        -process_multiwfn_qtaim(molecule: Molecule, file: PathLike, bond_atom_criterion: Literal['qtaim', 'distance'] = 'distance', max_distance_atom: float = 0.5, dist_threshold_bond: float = 1.0, dist_threshold_ring_cage: float = 3.0, distance_margin: float = 0.5) → dict[str, dict[Any, dict[str, Any]]][source]
                                                                                        +process_multiwfn_qtaim(molecule: Molecule, file: PathLike, bond_atom_criterion: Literal['qtaim', 'distance'] = 'distance', max_distance_atom: float = 0.5, dist_threshold_bond: float = 1.0, dist_threshold_ring_cage: float = 3.0, distance_margin: float = 0.5) → dict[str, dict[Any, dict[str, Any]]][source]

                                                                                        Process quantum theory of atoms in molecules (QTAIM) outputs from Multiwfn.

                                                                                        Parameters:
                                                                                        @@ -7294,7 +7292,7 @@

                                                                                        Submodules
                                                                                        -separate_cps_by_type(qtaim_descs: dict[Any, dict[str, Any]]) → dict[str, dict[Any, dict[str, Any]]][source]
                                                                                        +separate_cps_by_type(qtaim_descs: dict[Any, dict[str, Any]]) → dict[str, dict[Any, dict[str, Any]]][source]

                                                                                        Separates QTAIM descriptors by type (atom, bond, ring, or cage)

                                                                                        Parameters:
                                                                                        @@ -7343,7 +7341,7 @@

                                                                                        Submodules
                                                                                        -class NwInput(mol, tasks, directives=None, geometry_options=('units', 'angstroms'), symmetry_options=None, memory_options=None)[source]
                                                                                        +class NwInput(mol, tasks, directives=None, geometry_options=('units', 'angstroms'), symmetry_options=None, memory_options=None)[source]

                                                                                        Bases: MSONable

                                                                                        An object representing a Nwchem input file, which is essentially a list of tasks on a particular molecule.

                                                                                        @@ -7368,13 +7366,13 @@

                                                                                        Submodules
                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        Get MSONable dict.

                                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                                        +classmethod from_dict(dct: dict) → Self[source]
                                                                                        Parameters:

                                                                                        dct (dict) – Dict representation.

                                                                                        @@ -7387,7 +7385,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_file(filename: str | Path) → Self[source]
                                                                                        +classmethod from_file(filename: str | Path) → Self[source]

                                                                                        Read an NwInput from a file. Currently tested to work with files generated from this class itself.

                                                                                        @@ -7402,7 +7400,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_str(string_input: str) → Self[source]
                                                                                        +classmethod from_str(string_input: str) → Self[source]

                                                                                        Read an NwInput from a string. Currently tested to work with files generated from this class itself.

                                                                                        @@ -7417,13 +7415,13 @@

                                                                                        Submodules
                                                                                        -property molecule[source]
                                                                                        +property molecule[source]

                                                                                        Molecule associated with this GaussianInput.

                                                                                        -write_file(filename)[source]
                                                                                        +write_file(filename)[source]
                                                                                        Parameters:

                                                                                        filename (str) – Filename.

                                                                                        @@ -7435,14 +7433,14 @@

                                                                                        Submodules
                                                                                        -exception NwInputError[source]
                                                                                        +exception NwInputError[source]

                                                                                        Bases: Exception

                                                                                        Error class for NwInput.

                                                                                        -class NwOutput(filename)[source]
                                                                                        +class NwOutput(filename)[source]

                                                                                        Bases: object

                                                                                        A Nwchem output file parser. Very basic for now - supports only dft and only parses energies and geometries. Please note that Nwchem typically @@ -7455,7 +7453,7 @@

                                                                                        Submodules
                                                                                        -get_excitation_spectrum(width=0.1, npoints=2000)[source]
                                                                                        +get_excitation_spectrum(width=0.1, npoints=2000)[source]

                                                                                        Generate an excitation spectra from the singlet roots of TDDFT calculations.

                                                                                        Parameters:
                                                                                        @@ -7476,7 +7474,7 @@

                                                                                        Submodules
                                                                                        -parse_tddft()[source]
                                                                                        +parse_tddft()[source]

                                                                                        Parses TDDFT roots. Adapted from nw_spectrum.py script.

                                                                                        Returns:
                                                                                        @@ -7496,7 +7494,7 @@

                                                                                        Submodules
                                                                                        -class NwTask(charge, spin_multiplicity, basis_set, basis_set_option='cartesian', title=None, theory='dft', operation='optimize', theory_directives=None, alternate_directives=None)[source]
                                                                                        +class NwTask(charge, spin_multiplicity, basis_set, basis_set_option='cartesian', title=None, theory='dft', operation='optimize', theory_directives=None, alternate_directives=None)[source]

                                                                                        Bases: MSONable

                                                                                        Base task for Nwchem.

                                                                                        Very flexible arguments to support many types of potential setups. @@ -7531,13 +7529,13 @@

                                                                                        Submodules
                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        Get MSONable dict.

                                                                                        -classmethod dft_task(mol, xc='b3lyp', **kwargs)[source]
                                                                                        +classmethod dft_task(mol, xc='b3lyp', **kwargs)[source]

                                                                                        A class method for quickly creating DFT tasks with optional cosmo parameter .

                                                                                        @@ -7554,7 +7552,7 @@

                                                                                        Submodules
                                                                                        -classmethod esp_task(mol, **kwargs)[source]
                                                                                        +classmethod esp_task(mol, **kwargs)[source]

                                                                                        A class method for quickly creating ESP tasks with RESP charge fitting.

                                                                                        @@ -7570,7 +7568,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                                        +classmethod from_dict(dct: dict) → Self[source]
                                                                                        Parameters:

                                                                                        dct (dict) – Dict representation.

                                                                                        @@ -7583,7 +7581,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_molecule(mol, theory, charge=None, spin_multiplicity=None, basis_set='6-31g', basis_set_option='cartesian', title=None, operation='optimize', theory_directives=None, alternate_directives=None) → Self[source]
                                                                                        +classmethod from_molecule(mol, theory, charge=None, spin_multiplicity=None, basis_set='6-31g', basis_set_option='cartesian', title=None, operation='optimize', theory_directives=None, alternate_directives=None) → Self[source]

                                                                                        Very flexible arguments to support many types of potential setups. Users should use more friendly static methods unless they need the flexibility.

                                                                                        @@ -7620,12 +7618,12 @@

                                                                                        Submodules
                                                                                        -operations: ClassVar[dict[str, str]] = {'': 'dummy', 'dynamics': 'Perform classical molecular dynamics.', 'energy': 'Evaluate the single point energy.', 'freq': 'Same as frequencies.', 'frequencies': 'Compute second derivatives and print out an analysis of molecular vibrations.', 'gradient': 'Evaluate the derivative of the energy with respect to nuclear coordinates.', 'hessian': 'Compute second derivatives.', 'optimize': 'Minimize the energy by varying the molecular structure.', 'property': 'Calculate the properties for the wave function.', 'saddle': 'Conduct a search for a transition state (or saddle point).', 'thermodynamics': 'Perform multi-configuration thermodynamic integration using classical MD.', 'vscf': 'Compute anharmonic contributions to the vibrational modes.'}[source]
                                                                                        +operations: ClassVar[dict[str, str]] = {'': 'dummy', 'dynamics': 'Perform classical molecular dynamics.', 'energy': 'Evaluate the single point energy.', 'freq': 'Same as frequencies.', 'frequencies': 'Compute second derivatives and print out an analysis of molecular vibrations.', 'gradient': 'Evaluate the derivative of the energy with respect to nuclear coordinates.', 'hessian': 'Compute second derivatives.', 'optimize': 'Minimize the energy by varying the molecular structure.', 'property': 'Calculate the properties for the wave function.', 'saddle': 'Conduct a search for a transition state (or saddle point).', 'thermodynamics': 'Perform multi-configuration thermodynamic integration using classical MD.', 'vscf': 'Compute anharmonic contributions to the vibrational modes.'}[source]

                                                                                        -theories: ClassVar[dict[str, str]] = {'band': 'Pseudopotential plane-wave DFT for solids using NWPW', 'ccsd': 'Coupled-cluster single and double excitations', 'ccsd(t)': 'Coupled-cluster linearized triples approximation', 'ccsd+t(ccsd)': 'Fourth order triples contribution', 'dft': 'DFT', 'direct_mp2': 'MP2 using a full-direct algorithm', 'esp': 'ESP', 'g3gn': 'some description', 'mcscf': 'Multiconfiguration SCF', 'md': 'Classical molecular dynamics simulation', 'mp2': 'MP2 using a semi-direct algorithm', 'pspw': 'Pseudopotential plane-wave DFT for molecules and insulating solids using NWPW', 'rimp2': 'MP2 using the RI approximation', 'scf': 'Hartree-Fock', 'selci': 'Selected CI with perturbation correction', 'sodft': 'Spin-Orbit DFT', 'tce': 'Tensor Contraction Engine', 'tddft': 'Time Dependent DFT'}[source]
                                                                                        +theories: ClassVar[dict[str, str]] = {'band': 'Pseudopotential plane-wave DFT for solids using NWPW', 'ccsd': 'Coupled-cluster single and double excitations', 'ccsd(t)': 'Coupled-cluster linearized triples approximation', 'ccsd+t(ccsd)': 'Fourth order triples contribution', 'dft': 'DFT', 'direct_mp2': 'MP2 using a full-direct algorithm', 'esp': 'ESP', 'g3gn': 'some description', 'mcscf': 'Multiconfiguration SCF', 'md': 'Classical molecular dynamics simulation', 'mp2': 'MP2 using a semi-direct algorithm', 'pspw': 'Pseudopotential plane-wave DFT for molecules and insulating solids using NWPW', 'rimp2': 'MP2 using the RI approximation', 'scf': 'Hartree-Fock', 'selci': 'Selected CI with perturbation correction', 'sodft': 'Spin-Orbit DFT', 'tce': 'Tensor Contraction Engine', 'tddft': 'Time Dependent DFT'}[source]

                                                                                        @@ -7636,7 +7634,7 @@

                                                                                        Submodules
                                                                                        -add_conformer(openff_mol: tk.Molecule, geometry: Molecule | None) → tuple[tk.Molecule, dict[int, int]][source]
                                                                                        +add_conformer(openff_mol: tk.Molecule, geometry: Molecule | None) → tuple[tk.Molecule, dict[int, int]][source]

                                                                                        Add conformers to an OpenFF Molecule based on the provided geometry.

                                                                                        If a geometry is provided, infers an OpenFF Molecule from it, finds an atom mapping between the inferred molecule and the @@ -7666,7 +7664,7 @@

                                                                                        Submodules
                                                                                        -assign_partial_charges(openff_mol: tk.Molecule, atom_map: dict[int, int], charge_method: str, partial_charges: None | list[float]) → tk.Molecule[source]
                                                                                        +assign_partial_charges(openff_mol: tk.Molecule, atom_map: dict[int, int], charge_method: str, partial_charges: None | list[float]) → tk.Molecule[source]

                                                                                        Assign partial charges to an OpenFF Molecule.

                                                                                        If partial charges are provided, assigns them to the molecule based on the atom mapping. If the molecule has only one atom, @@ -7694,7 +7692,7 @@

                                                                                        Submodules
                                                                                        -create_openff_mol(smile: str, geometry: Molecule | str | Path | None = None, charge_scaling: float = 1, partial_charges: list[float] | None = None, backup_charge_method: str = 'am1bcc') → tk.Molecule[source]
                                                                                        +create_openff_mol(smile: str, geometry: Molecule | str | Path | None = None, charge_scaling: float = 1, partial_charges: list[float] | None = None, backup_charge_method: str = 'am1bcc') → tk.Molecule[source]

                                                                                        Create an OpenFF Molecule from a SMILES string and optional geometry.

                                                                                        Constructs an OpenFF Molecule from the provided SMILES string, adds conformers based on the provided geometry (if @@ -7726,7 +7724,7 @@

                                                                                        Submodules
                                                                                        -get_atom_map(inferred_mol: tk.Molecule, openff_mol: tk.Molecule) → tuple[bool, dict[int, int]][source]
                                                                                        +get_atom_map(inferred_mol: tk.Molecule, openff_mol: tk.Molecule) → tuple[bool, dict[int, int]][source]

                                                                                        Compute an atom mapping between two OpenFF Molecules.

                                                                                        Attempts to find an isomorphism between the molecules, considering various matching criteria such as formal charges, stereochemistry, and bond orders. Returns the atom @@ -7753,7 +7751,7 @@

                                                                                        Submodules
                                                                                        -infer_openff_mol(mol_geometry: Molecule) → tk.Molecule[source]
                                                                                        +infer_openff_mol(mol_geometry: Molecule) → tk.Molecule[source]

                                                                                        Infer an OpenFF Molecule from a Pymatgen Molecule.

                                                                                        Constructs a MoleculeGraph from the Pymatgen Molecule using the OpenBabelNN local environment strategy and extends metal edges. Converts the resulting MoleculeGraph @@ -7773,7 +7771,7 @@

                                                                                        Submodules
                                                                                        -mol_graph_from_openff_mol(molecule: tk.Molecule) → MoleculeGraph[source]
                                                                                        +mol_graph_from_openff_mol(molecule: tk.Molecule) → MoleculeGraph[source]

                                                                                        This is designed to closely mirror the graph structure generated by tk.Molecule.to_networkx.

                                                                                        Parameters:
                                                                                        @@ -7790,7 +7788,7 @@

                                                                                        Submodules
                                                                                        -mol_graph_to_openff_mol(mol_graph: MoleculeGraph) → tk.Molecule[source]
                                                                                        +mol_graph_to_openff_mol(mol_graph: MoleculeGraph) → tk.Molecule[source]

                                                                                        Convert a Pymatgen MoleculeGraph to an OpenFF Molecule.

                                                                                        Parameters:
                                                                                        @@ -7815,12 +7813,12 @@

                                                                                        Submodules
                                                                                        -class OptimadeStructureAdapter[source]
                                                                                        +class OptimadeStructureAdapter[source]

                                                                                        Bases: object

                                                                                        Adapter serves as a bridge between OPTIMADE structures and pymatgen objects.

                                                                                        -static get_optimade_structure(structure: Structure, **kwargs) → dict[str, str | dict[str, Any]][source]
                                                                                        +static get_optimade_structure(structure: Structure, **kwargs) → dict[str, str | dict[str, Any]][source]

                                                                                        Get a dictionary in the OPTIMADE Structure format from a pymatgen structure or molecule.

                                                                                        Parameters:
                                                                                        @@ -7837,7 +7835,7 @@

                                                                                        Submodules
                                                                                        -static get_structure(resource: dict) → Structure[source]
                                                                                        +static get_structure(resource: dict) → Structure[source]

                                                                                        Get pymatgen structure from an OPTIMADE structure resource.

                                                                                        Parameters:
                                                                                        @@ -7871,7 +7869,7 @@

                                                                                        Submodules
                                                                                        -class PackmolBoxGen(tolerance: float = 2.0, seed: int = 1, control_params: dict | None = None, inputfile: PathLike = 'packmol.inp', outputfile: PathLike = 'packmol_out.xyz', stdoutfile: PathLike = 'packmol.stdout')[source]
                                                                                        +class PackmolBoxGen(tolerance: float = 2.0, seed: int = 1, control_params: dict | None = None, inputfile: PathLike = 'packmol.inp', outputfile: PathLike = 'packmol_out.xyz', stdoutfile: PathLike = 'packmol.stdout')[source]

                                                                                        Bases: InputGenerator

                                                                                        Generator for a Packmol InputSet that packs one or more molecules into a rectangular simulation box.

                                                                                        @@ -7891,7 +7889,7 @@

                                                                                        Submodules
                                                                                        -get_input_set(molecules: list[dict], box: list[float] | None = None) → PackmolSet[source]
                                                                                        +get_input_set(molecules: list[dict], box: list[float] | None = None) → PackmolSet[source]

                                                                                        Generate a Packmol InputSet for a set of molecules.

                                                                                        Parameters:
                                                                                        @@ -7933,7 +7931,7 @@

                                                                                        Submodules
                                                                                        -class PackmolSet(inputs: dict[PathLike, str | InputFile] | None = None, **kwargs)[source]
                                                                                        +class PackmolSet(inputs: dict[PathLike, str | InputFile] | None = None, **kwargs)[source]

                                                                                        Bases: InputSet

                                                                                        InputSet for the PACKMOL software. This class defines several attributes related to.

                                                                                        Instantiate an InputSet.

                                                                                        @@ -7953,7 +7951,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_directory(directory: PathLike) → None[source]
                                                                                        +classmethod from_directory(directory: PathLike) → None[source]

                                                                                        Construct an InputSet from a directory of one or more files.

                                                                                        Parameters:
                                                                                        @@ -7964,7 +7962,7 @@

                                                                                        Submodules
                                                                                        -run(path: PathLike, timeout: float = 30) → None[source]
                                                                                        +run(path: PathLike, timeout: float = 30) → None[source]

                                                                                        Run PACKMOL and write out the packed structure.

                                                                                        Parameters:
                                                                                        @@ -7990,7 +7988,7 @@

                                                                                        Submoduleshttps://atztogo.github.io/phonopy/.

                                                                                        -eigvec_to_eigdispl(eig_vec, q, frac_coords, mass)[source]
                                                                                        +eigvec_to_eigdispl(eig_vec, q, frac_coords, mass)[source]

                                                                                        Converts a single eigenvector to an eigendisplacement in the primitive cell according to the formula:

                                                                                        @@ -8012,7 +8010,7 @@

                                                                                        Submodules
                                                                                        -get_complete_ph_dos(partial_dos_path, phonopy_yaml_path)[source]
                                                                                        +get_complete_ph_dos(partial_dos_path, phonopy_yaml_path)[source]

                                                                                        Create a pymatgen CompletePhononDos from a partial_dos.dat and phonopy.yaml files. The second is produced when generating a Dos and is needed to extract @@ -8029,7 +8027,7 @@

                                                                                        Submodules
                                                                                        -get_displaced_structures(pmg_structure, atom_disp=0.01, supercell_matrix=None, yaml_fname=None, **kwargs)[source]
                                                                                        +get_displaced_structures(pmg_structure, atom_disp=0.01, supercell_matrix=None, yaml_fname=None, **kwargs)[source]

                                                                                        Generate a set of symmetrically inequivalent displaced structures for phonon calculations.

                                                                                        @@ -8052,7 +8050,7 @@

                                                                                        Submodules
                                                                                        -get_gruneisen_ph_bs_symm_line(gruneisen_path, structure=None, structure_path=None, labels_dict=None, fit=False)[source]
                                                                                        +get_gruneisen_ph_bs_symm_line(gruneisen_path, structure=None, structure_path=None, labels_dict=None, fit=False)[source]

                                                                                        Create a pymatgen GruneisenPhononBandStructure from a band.yaml file. The labels will be extracted from the dictionary, if present. If the ‘eigenvector’ key is found the eigendisplacements will be @@ -8081,7 +8079,7 @@

                                                                                        Submodules
                                                                                        -get_gruneisenparameter(gruneisen_path, structure=None, structure_path=None) → GruneisenParameter[source]
                                                                                        +get_gruneisenparameter(gruneisen_path, structure=None, structure_path=None) → GruneisenParameter[source]

                                                                                        Get Gruneisen object from gruneisen.yaml file, as obtained from phonopy (Frequencies in THz!). The order is structure > structure path > structure from gruneisen dict. Newer versions of phonopy include the structure in the YAML file, @@ -8102,7 +8100,7 @@

                                                                                        Submodules
                                                                                        -get_gs_ph_bs_symm_line_from_dict(gruneisen_dict, structure=None, structure_path=None, labels_dict=None, fit=False) → GruneisenPhononBandStructureSymmLine[source]
                                                                                        +get_gs_ph_bs_symm_line_from_dict(gruneisen_dict, structure=None, structure_path=None, labels_dict=None, fit=False) → GruneisenPhononBandStructureSymmLine[source]

                                                                                        Create a pymatgen GruneisenPhononBandStructure object from the dictionary extracted by the gruneisen.yaml file produced by phonopy. The labels will be extracted from the dictionary, if present. If the ‘eigenvector’ @@ -8134,7 +8132,7 @@

                                                                                        Submodules
                                                                                        -get_ph_bs_symm_line(bands_path, has_nac=False, labels_dict=None)[source]
                                                                                        +get_ph_bs_symm_line(bands_path, has_nac=False, labels_dict=None)[source]

                                                                                        Create a pymatgen PhononBandStructure from a band.yaml file. The labels will be extracted from the dictionary, if present. If the ‘eigenvector’ key is found the eigendisplacements will be @@ -8157,7 +8155,7 @@

                                                                                        Submodules
                                                                                        -get_ph_bs_symm_line_from_dict(bands_dict, has_nac=False, labels_dict=None) → PhononBandStructureSymmLine[source]
                                                                                        +get_ph_bs_symm_line_from_dict(bands_dict, has_nac=False, labels_dict=None) → PhononBandStructureSymmLine[source]

                                                                                        Create a pymatgen PhononBandStructure object from the dictionary extracted by the band.yaml file produced by phonopy. The labels will be extracted from the dictionary, if present. If the ‘eigenvector’ @@ -8188,7 +8186,7 @@

                                                                                        Submodules
                                                                                        -get_ph_dos(total_dos_path)[source]
                                                                                        +get_ph_dos(total_dos_path)[source]

                                                                                        Create a pymatgen PhononDos from a total_dos.dat file.

                                                                                        Parameters:
                                                                                        @@ -8199,7 +8197,7 @@

                                                                                        Submodules
                                                                                        -get_phonon_band_structure_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, **kwargs) → PhononBandStructure[source]
                                                                                        +get_phonon_band_structure_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, **kwargs) → PhononBandStructure[source]

                                                                                        Get a uniform phonon band structure from phonopy force constants.

                                                                                        Parameters:
                                                                                        @@ -8221,7 +8219,7 @@

                                                                                        Submodules
                                                                                        -get_phonon_band_structure_symm_line_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, line_density: float = 20.0, symprec: float = 0.01, **kwargs) → PhononBandStructureSymmLine[source]
                                                                                        +get_phonon_band_structure_symm_line_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, line_density: float = 20.0, symprec: float = 0.01, **kwargs) → PhononBandStructureSymmLine[source]

                                                                                        Get a phonon band structure along a high symmetry path from phonopy force constants.

                                                                                        @@ -8245,7 +8243,7 @@

                                                                                        Submodules
                                                                                        -get_phonon_dos_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, num_dos_steps: int = 200, **kwargs) → CompletePhononDos[source]
                                                                                        +get_phonon_dos_from_fc(structure: Structure, supercell_matrix: ndarray, force_constants: ndarray, mesh_density: float = 100.0, num_dos_steps: int = 200, **kwargs) → CompletePhononDos[source]

                                                                                        Get a projected phonon density of states from phonopy force constants.

                                                                                        Parameters:
                                                                                        @@ -8268,7 +8266,7 @@

                                                                                        Submodules
                                                                                        -get_phonopy_structure(pmg_structure: Structure) → None[source]
                                                                                        +get_phonopy_structure(pmg_structure: Structure) → PhonopyAtoms[source]

                                                                                        Convert a pymatgen Structure object to a PhonopyAtoms object.

                                                                                        Parameters:
                                                                                        @@ -8279,7 +8277,7 @@

                                                                                        Submodules
                                                                                        -get_pmg_structure(phonopy_structure: None) → Structure[source]
                                                                                        +get_pmg_structure(phonopy_structure: PhonopyAtoms) → Structure[source]

                                                                                        Convert a PhonopyAtoms object to pymatgen Structure object.

                                                                                        Parameters:
                                                                                        @@ -8290,7 +8288,7 @@

                                                                                        Submodules
                                                                                        -get_structure_from_dict(dct) → Structure[source]
                                                                                        +get_structure_from_dict(dct) → Structure[source]

                                                                                        Extracts a structure from the dictionary extracted from the output files of phonopy like phonopy.yaml or band.yaml. Adds “phonopy_masses” in the site_properties of the structures. @@ -8299,7 +8297,7 @@

                                                                                        Submodules
                                                                                        -get_thermal_displacement_matrices(thermal_displacements_yaml='thermal_displacement_matrices.yaml', structure_path='POSCAR')[source]
                                                                                        +get_thermal_displacement_matrices(thermal_displacements_yaml='thermal_displacement_matrices.yaml', structure_path='POSCAR')[source]

                                                                                        Read “thermal_displacement_matrices.yaml” from phonopy and return a list of ThermalDisplacementMatrices objects.

                                                                                        @@ -8321,7 +8319,7 @@

                                                                                        Submoduleshttps://prism-em.com) input files.

                                                                                        -class Prismatic(structure: Structure, comment: str = 'Generated by pymatgen')[source]
                                                                                        +class Prismatic(structure: Structure, comment: str = 'Generated by pymatgen')[source]

                                                                                        Bases: object

                                                                                        Write Prismatic (https://prism-em.com) input files. This is designed for STEM image simulation.

                                                                                        @@ -8335,7 +8333,7 @@

                                                                                        Submodules
                                                                                        -to_str() → str[source]
                                                                                        +to_str() → str[source]
                                                                                        Returns:

                                                                                        @@ -8358,7 +8356,7 @@

                                                                                        Submodules
                                                                                        -class PWInput(structure, pseudo=None, control=None, system=None, electrons=None, ions=None, cell=None, kpoints_mode='automatic', kpoints_grid=(1, 1, 1), kpoints_shift=(0, 0, 0), format_options=None)[source]
                                                                                        +class PWInput(structure, pseudo=None, control=None, system=None, electrons=None, ions=None, cell=None, kpoints_mode='automatic', kpoints_grid=(1, 1, 1), kpoints_shift=(0, 0, 0), format_options=None)[source]

                                                                                        Bases: object

                                                                                        Base input file class. Right now, only supports no symmetry and is very basic.

                                                                                        @@ -8402,7 +8400,7 @@

                                                                                        Submodules
                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        Create a dictionary representation of a PWInput object.

                                                                                        Returns:
                                                                                        @@ -8413,7 +8411,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_dict(dct: dict) → Self[source]
                                                                                        +classmethod from_dict(dct: dict) → Self[source]

                                                                                        Load a PWInput object from a dictionary.

                                                                                        Parameters:
                                                                                        @@ -8427,7 +8425,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_file(filename: str | Path) → Self[source]
                                                                                        +classmethod from_file(filename: str | Path) → Self[source]

                                                                                        Reads an PWInput object from a file.

                                                                                        Parameters:
                                                                                        @@ -8441,7 +8439,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_str(string: str) → Self[source]
                                                                                        +classmethod from_str(string: str) → Self[source]

                                                                                        Reads an PWInput object from a string.

                                                                                        Parameters:
                                                                                        @@ -8455,7 +8453,7 @@

                                                                                        Submodules
                                                                                        -static proc_val(key, val)[source]
                                                                                        +static proc_val(key, val)[source]

                                                                                        Static helper method to convert PWINPUT parameters to proper type, e.g. integers, floats, etc.

                                                                                        @@ -8470,7 +8468,7 @@

                                                                                        Submodules
                                                                                        -write_file(filename)[source]
                                                                                        +write_file(filename)[source]

                                                                                        Write the PWSCF input file.

                                                                                        Parameters:
                                                                                        @@ -8483,14 +8481,14 @@

                                                                                        Submodules
                                                                                        -exception PWInputError[source]
                                                                                        +exception PWInputError[source]

                                                                                        Bases: BaseException

                                                                                        Error for PWInput.

                                                                                        -class PWOutput(filename)[source]
                                                                                        +class PWOutput(filename)[source]

                                                                                        Bases: object

                                                                                        Parser for PWSCF output file.

                                                                                        @@ -8500,13 +8498,13 @@

                                                                                        Submodules
                                                                                        -property final_energy: float[source]
                                                                                        +property final_energy: float[source]

                                                                                        The final energy from the PW output.

                                                                                        -get_celldm(idx: int)[source]
                                                                                        +get_celldm(idx: int)[source]
                                                                                        Parameters:

                                                                                        idx (int) – index.

                                                                                        @@ -8519,18 +8517,18 @@

                                                                                        Submodules
                                                                                        -property lattice_type: int[source]
                                                                                        +property lattice_type: int[source]

                                                                                        The lattice type.

                                                                                        -patterns: ClassVar[dict[str, str]] = {'celldm1': 'celldm\\(1\\)=\\s+([\\d\\.]+)\\s', 'celldm2': 'celldm\\(2\\)=\\s+([\\d\\.]+)\\s', 'celldm3': 'celldm\\(3\\)=\\s+([\\d\\.]+)\\s', 'celldm4': 'celldm\\(4\\)=\\s+([\\d\\.]+)\\s', 'celldm5': 'celldm\\(5\\)=\\s+([\\d\\.]+)\\s', 'celldm6': 'celldm\\(6\\)=\\s+([\\d\\.]+)\\s', 'ecut': 'kinetic\\-energy cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry', 'energies': 'total energy\\s+=\\s+([\\d\\.\\-]+)\\sRy', 'lattice_type': 'bravais\\-lattice index\\s+=\\s+(\\d+)', 'nkpts': 'number of k points=\\s+([\\d]+)'}[source]
                                                                                        +patterns: ClassVar[dict[str, str]] = {'celldm1': 'celldm\\(1\\)=\\s+([\\d\\.]+)\\s', 'celldm2': 'celldm\\(2\\)=\\s+([\\d\\.]+)\\s', 'celldm3': 'celldm\\(3\\)=\\s+([\\d\\.]+)\\s', 'celldm4': 'celldm\\(4\\)=\\s+([\\d\\.]+)\\s', 'celldm5': 'celldm\\(5\\)=\\s+([\\d\\.]+)\\s', 'celldm6': 'celldm\\(6\\)=\\s+([\\d\\.]+)\\s', 'ecut': 'kinetic\\-energy cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry', 'energies': 'total energy\\s+=\\s+([\\d\\.\\-]+)\\sRy', 'lattice_type': 'bravais\\-lattice index\\s+=\\s+(\\d+)', 'nkpts': 'number of k points=\\s+([\\d]+)'}[source]
                                                                                        -read_pattern(patterns, reverse=False, terminate_on_match=False, postprocess=<class 'str'>)[source]
                                                                                        +read_pattern(patterns, reverse=False, terminate_on_match=False, postprocess=<class 'str'>)[source]

                                                                                        General pattern reading. Uses monty’s regrep method. Takes the same arguments.

                                                                                        @@ -8572,7 +8570,7 @@

                                                                                        Submodules
                                                                                        -class AirssProvider(res: Res, parse_rems: Literal['gentle', 'strict'] = 'gentle')[source]
                                                                                        +class AirssProvider(res: Res, parse_rems: Literal['gentle', 'strict'] = 'gentle')[source]

                                                                                        Bases: ResProvider

                                                                                        Provides access to the res file as does ResProvider. This class additionally provides access to fields in the TITL entry and various other fields found in the REM entries @@ -8592,7 +8590,7 @@

                                                                                        Submodulesfrom_str() and from_file() methods should be used instead of constructing this directly.

                                                                                        -property appearances: int[source]
                                                                                        +property appearances: int[source]

                                                                                        This is sometimes the number of times a structure was found in an AIRSS search. Using the cryan tool that comes with AIRSS may be a better approach than relying on this property.

                                                                                        @@ -8600,37 +8598,37 @@

                                                                                        Submodules
                                                                                        -as_dict(verbose: bool = True) → dict[str, Any][source]
                                                                                        +as_dict(verbose: bool = True) → dict[str, Any][source]

                                                                                        Get dict with title fields, structure and rems of this AirssProvider.

                                                                                        -property energy: float[source]
                                                                                        +property energy: float[source]

                                                                                        Energy of the structure. With CASTEP, this is usually the enthalpy and is in eV.

                                                                                        -property entry: ComputedStructureEntry[source]
                                                                                        +property entry: ComputedStructureEntry[source]

                                                                                        This res file as a ComputedStructureEntry.

                                                                                        -classmethod from_file(filename: str | Path, parse_rems: Literal['gentle', 'strict'] = 'gentle') → Self[source]
                                                                                        +classmethod from_file(filename: str | Path, parse_rems: Literal['gentle', 'strict'] = 'gentle') → Self[source]

                                                                                        Construct a Provider from a file.

                                                                                        -classmethod from_str(string: str, parse_rems: Literal['gentle', 'strict'] = 'gentle') → Self[source]
                                                                                        +classmethod from_str(string: str, parse_rems: Literal['gentle', 'strict'] = 'gentle') → Self[source]

                                                                                        Construct a Provider from a string.

                                                                                        -get_airss_version() → tuple[str, date] | None[source]
                                                                                        +get_airss_version() → tuple[str, date] | None[source]

                                                                                        Retrieves the version of AIRSS that was used along with the build date (not compile date).

                                                                                        Returns:
                                                                                        @@ -8641,7 +8639,7 @@

                                                                                        Submodules
                                                                                        -get_castep_version() → str | None[source]
                                                                                        +get_castep_version() → str | None[source]

                                                                                        Retrieves the version of CASTEP that the res file was computed with from the REM entries.

                                                                                        Returns:
                                                                                        @@ -8652,7 +8650,7 @@

                                                                                        Submodules
                                                                                        -get_cut_grid_gmax_fsbc() → tuple[float, float, float, str] | None[source]
                                                                                        +get_cut_grid_gmax_fsbc() → tuple[float, float, float, str] | None[source]

                                                                                        Retrieves the cut-off energy, grid scale, Gmax, and finite basis set correction setting from the REM entries.

                                                                                        @@ -8667,7 +8665,7 @@

                                                                                        Submodules
                                                                                        -get_func_rel_disp() → tuple[str, str, str] | None[source]
                                                                                        +get_func_rel_disp() → tuple[str, str, str] | None[source]

                                                                                        Retrieves the functional, relativity scheme, and dispersion correction from the REM entries.

                                                                                        Returns:
                                                                                        @@ -8681,7 +8679,7 @@

                                                                                        Submodules
                                                                                        -get_mpgrid_offset_nkpts_spacing() → tuple[Tuple3Ints, Vector3D, int, float] | None[source]
                                                                                        +get_mpgrid_offset_nkpts_spacing() → tuple[Tuple3Ints, Vector3D, int, float] | None[source]

                                                                                        Retrieves the MP grid, the grid offsets, number of kpoints, and maximum kpoint spacing.

                                                                                        Returns:
                                                                                        @@ -8695,7 +8693,7 @@

                                                                                        Submodules
                                                                                        -get_pspots() → dict[str, str][source]
                                                                                        +get_pspots() → dict[str, str][source]

                                                                                        Retrieves the OTFG pseudopotential string that can be used to generate the pseudopotentials used in the calculation.

                                                                                        @@ -8707,7 +8705,7 @@

                                                                                        Submodules
                                                                                        -get_run_start_info() → tuple[date, str] | None[source]
                                                                                        +get_run_start_info() → tuple[date, str] | None[source]

                                                                                        Retrieves the run start date and the path it was started in from the REM entries.

                                                                                        Returns:
                                                                                        @@ -8721,38 +8719,38 @@

                                                                                        Submodules
                                                                                        -property integrated_absolute_spin_density: float[source]
                                                                                        +property integrated_absolute_spin_density: float[source]

                                                                                        Corresponds to the last Integrated |Spin Density| in the CASTEP file.

                                                                                        -property integrated_spin_density: float[source]
                                                                                        +property integrated_spin_density: float[source]

                                                                                        Corresponds to the last Integrated Spin Density in the CASTEP file.

                                                                                        -property pressure: float[source]
                                                                                        +property pressure: float[source]

                                                                                        Pressure for the run. This is in GPa if CASTEP was used.

                                                                                        -property seed: str[source]
                                                                                        +property seed: str[source]

                                                                                        The seed name, typically also the name of the res file.

                                                                                        -property spacegroup_label: str[source]
                                                                                        +property spacegroup_label: str[source]

                                                                                        The Hermann-Mauguin notation of the spacegroup with ascii characters. So no. 225 would be Fm-3m, and no. 194 would be P6_3/mmc.

                                                                                        -property volume: float[source]
                                                                                        +property volume: float[source]

                                                                                        Volume of the structure. This is in cubic Angstroms if CASTEP was used.

                                                                                        @@ -8760,152 +8758,152 @@

                                                                                        Submodules
                                                                                        -class AirssTITL(seed: 'str', pressure: 'float', volume: 'float', energy: 'float', integrated_spin_density: 'float', integrated_absolute_spin_density: 'float', spacegroup_label: 'str', appearances: 'int')[source]
                                                                                        +class AirssTITL(seed: 'str', pressure: 'float', volume: 'float', energy: 'float', integrated_spin_density: 'float', integrated_absolute_spin_density: 'float', spacegroup_label: 'str', appearances: 'int')[source]

                                                                                        Bases: object

                                                                                        -appearances: int[source]
                                                                                        +appearances: int[source]
                                                                                        -energy: float[source]
                                                                                        +energy: float[source]
                                                                                        -integrated_absolute_spin_density: float[source]
                                                                                        +integrated_absolute_spin_density: float[source]
                                                                                        -integrated_spin_density: float[source]
                                                                                        +integrated_spin_density: float[source]
                                                                                        -pressure: float[source]
                                                                                        +pressure: float[source]
                                                                                        -seed: str[source]
                                                                                        +seed: str[source]
                                                                                        -spacegroup_label: str[source]
                                                                                        +spacegroup_label: str[source]
                                                                                        -volume: float[source]
                                                                                        +volume: float[source]

                                                                                        -class Ion(specie: 'str', specie_num: 'int', pos: 'Vector3D', occupancy: 'float', spin: 'float | None')[source]
                                                                                        +class Ion(specie: 'str', specie_num: 'int', pos: 'Vector3D', occupancy: 'float', spin: 'float | None')[source]

                                                                                        Bases: object

                                                                                        -occupancy: float[source]
                                                                                        +occupancy: float[source]
                                                                                        -pos: Vector3D[source]
                                                                                        +pos: Vector3D[source]
                                                                                        -specie: str[source]
                                                                                        +specie: str[source]
                                                                                        -specie_num: int[source]
                                                                                        +specie_num: int[source]
                                                                                        -spin: float | None[source]
                                                                                        +spin: float | None[source]
                                                                                        -class Res(TITL: AirssTITL | None, REMS: list[str], CELL: ResCELL, SFAC: ResSFAC)[source]
                                                                                        +class Res(TITL: AirssTITL | None, REMS: list[str], CELL: ResCELL, SFAC: ResSFAC)[source]

                                                                                        Bases: object

                                                                                        Representation for the data in a res file.

                                                                                        -CELL: ResCELL[source]
                                                                                        +CELL: ResCELL[source]
                                                                                        -REMS: list[str][source]
                                                                                        +REMS: list[str][source]
                                                                                        -SFAC: ResSFAC[source]
                                                                                        +SFAC: ResSFAC[source]
                                                                                        -TITL: AirssTITL | None[source]
                                                                                        +TITL: AirssTITL | None[source]
                                                                                        -class ResCELL(unknown_field_1: 'float', a: 'float', b: 'float', c: 'float', alpha: 'float', beta: 'float', gamma: 'float')[source]
                                                                                        +class ResCELL(unknown_field_1: 'float', a: 'float', b: 'float', c: 'float', alpha: 'float', beta: 'float', gamma: 'float')[source]

                                                                                        Bases: object

                                                                                        -a: float[source]
                                                                                        +a: float[source]
                                                                                        -alpha: float[source]
                                                                                        +alpha: float[source]
                                                                                        -b: float[source]
                                                                                        +b: float[source]
                                                                                        -beta: float[source]
                                                                                        +beta: float[source]
                                                                                        -c: float[source]
                                                                                        +c: float[source]
                                                                                        -gamma: float[source]
                                                                                        +gamma: float[source]
                                                                                        -unknown_field_1: float[source]
                                                                                        +unknown_field_1: float[source]
                                                                                        -exception ResError[source]
                                                                                        +exception ResError[source]

                                                                                        Bases: ValueError

                                                                                        This exception indicates a problem was encountered while trying to retrieve a value or perform an action that a provider for the res file does not support.

                                                                                        @@ -8913,7 +8911,7 @@

                                                                                        Submodules
                                                                                        -class ResIO[source]
                                                                                        +class ResIO[source]

                                                                                        Bases: object

                                                                                        Convenience methods for converting a Structure or ComputedStructureEntry to/from a string or file in the res format as used by AIRSS.

                                                                                        @@ -8926,49 +8924,49 @@

                                                                                        Submodules
                                                                                        -classmethod entry_from_file(filename: str) → ComputedStructureEntry[source]
                                                                                        +classmethod entry_from_file(filename: str) → ComputedStructureEntry[source]

                                                                                        Produce a pymatgen ComputedStructureEntry from a res file.

                                                                                        -classmethod entry_from_str(string: str) → ComputedStructureEntry[source]
                                                                                        +classmethod entry_from_str(string: str) → ComputedStructureEntry[source]

                                                                                        Produce a pymatgen ComputedStructureEntry from contents of a res file.

                                                                                        -classmethod entry_to_file(entry: ComputedStructureEntry, filename: str) → None[source]
                                                                                        +classmethod entry_to_file(entry: ComputedStructureEntry, filename: str) → None[source]

                                                                                        Write a pymatgen ComputedStructureEntry to a res file.

                                                                                        -classmethod entry_to_str(entry: ComputedStructureEntry) → str[source]
                                                                                        +classmethod entry_to_str(entry: ComputedStructureEntry) → str[source]

                                                                                        Produce the contents of a res file from a pymatgen ComputedStructureEntry.

                                                                                        -classmethod structure_from_file(filename: str) → Structure[source]
                                                                                        +classmethod structure_from_file(filename: str) → Structure[source]

                                                                                        Produces a pymatgen Structure from a res file.

                                                                                        -classmethod structure_from_str(string: str) → Structure[source]
                                                                                        +classmethod structure_from_str(string: str) → Structure[source]

                                                                                        Produces a pymatgen Structure from contents of a res file.

                                                                                        -classmethod structure_to_file(structure: Structure, filename: str) → None[source]
                                                                                        +classmethod structure_to_file(structure: Structure, filename: str) → None[source]

                                                                                        Write a pymatgen Structure to a res file.

                                                                                        -classmethod structure_to_str(structure: Structure) → str[source]
                                                                                        +classmethod structure_to_str(structure: Structure) → str[source]

                                                                                        Produce the contents of a res file from a pymatgen Structure.

                                                                                        @@ -8976,57 +8974,57 @@

                                                                                        Submodules
                                                                                        -exception ResParseError[source]
                                                                                        +exception ResParseError[source]

                                                                                        Bases: ParseError

                                                                                        This exception indicates a problem was encountered during parsing due to unexpected formatting.

                                                                                        -class ResParser[source]
                                                                                        +class ResParser[source]

                                                                                        Bases: object

                                                                                        Parser for the ShelX res file.

                                                                                        -class ResProvider(res: Res)[source]
                                                                                        +class ResProvider(res: Res)[source]

                                                                                        Bases: MSONable

                                                                                        Access elements of the RES file as familiar pymatgen objects.

                                                                                        The from_str() and from_file() methods should be used instead of constructing this directly.

                                                                                        -classmethod from_file(filename: str | Path) → Self[source]
                                                                                        +classmethod from_file(filename: str | Path) → Self[source]

                                                                                        Construct a Provider from a file.

                                                                                        -classmethod from_str(string: str) → Self[source]
                                                                                        +classmethod from_str(string: str) → Self[source]

                                                                                        Construct a Provider from a string.

                                                                                        -property lattice: Lattice[source]
                                                                                        +property lattice: Lattice[source]

                                                                                        Construct a Lattice from the res file.

                                                                                        -property rems: list[str][source]
                                                                                        +property rems: list[str][source]

                                                                                        The full list of REM entries contained within the res file.

                                                                                        -property sites: list[PeriodicSite][source]
                                                                                        +property sites: list[PeriodicSite][source]

                                                                                        Construct a list of PeriodicSites from the res file.

                                                                                        -property structure: Structure[source]
                                                                                        +property structure: Structure[source]

                                                                                        Construct a Structure from the res file.

                                                                                        @@ -9034,35 +9032,35 @@

                                                                                        Submodules
                                                                                        -class ResSFAC(species: 'list[str]', ions: 'list[Ion]')[source]
                                                                                        +class ResSFAC(species: 'list[str]', ions: 'list[Ion]')[source]

                                                                                        Bases: object

                                                                                        -ions: list[Ion][source]
                                                                                        +ions: list[Ion][source]
                                                                                        -species: list[str][source]
                                                                                        +species: list[str][source]

                                                                                        -class ResWriter(entry: Structure | ComputedStructureEntry)[source]
                                                                                        +class ResWriter(entry: Structure | ComputedStructureEntry)[source]

                                                                                        Bases: object

                                                                                        This class provides a means to write a Structure or ComputedStructureEntry to a res file.

                                                                                        This class can be constructed from either a pymatgen Structure or ComputedStructureEntry object.

                                                                                        -property string: str[source]
                                                                                        +property string: str[source]

                                                                                        The contents of the res file.

                                                                                        -write(filename: str) → None[source]
                                                                                        +write(filename: str) → None[source]

                                                                                        Write the res data to a file.

                                                                                        @@ -9074,7 +9072,7 @@

                                                                                        Submodules
                                                                                        -class Control(ngrid: list[int] | None = None, temperature: float | dict[str, float] = 300, **kwargs)[source]
                                                                                        +class Control(ngrid: list[int] | None = None, temperature: float | dict[str, float] = 300, **kwargs)[source]

                                                                                        Bases: MSONable, dict

                                                                                        Read, update, and write ShengBTE CONTROL files. See https://bitbucket.org/sousaw/shengbte/src/master/ for more @@ -9110,33 +9108,33 @@

                                                                                        Submodules
                                                                                        -allocations_keys = ('nelements', 'natoms', 'ngrid', 'norientations')[source]
                                                                                        +allocations_keys = ('nelements', 'natoms', 'ngrid', 'norientations')[source]

                                                                                        -as_dict()[source]
                                                                                        +as_dict()[source]

                                                                                        Get MSONable dict.

                                                                                        -crystal_keys = ('lfactor', 'lattvec', 'types', 'elements', 'positions', 'masses', 'gfactors', 'epsilon', 'born', 'scell', 'orientations')[source]
                                                                                        +crystal_keys = ('lfactor', 'lattvec', 'types', 'elements', 'positions', 'masses', 'gfactors', 'epsilon', 'born', 'scell', 'orientations')[source]
                                                                                        -data_keys = ('nelements', 'natoms', 'ngrid', 'lattvec', 'types', 'elements', 'positions', 'scell')[source]
                                                                                        +data_keys = ('nelements', 'natoms', 'ngrid', 'lattvec', 'types', 'elements', 'positions', 'scell')[source]
                                                                                        -flags_keys = ('nonanalytic', 'convergence', 'isotopes', 'autoisotopes', 'nanowires', 'onlyharmonic', 'espresso')[source]
                                                                                        +flags_keys = ('nonanalytic', 'convergence', 'isotopes', 'autoisotopes', 'nanowires', 'onlyharmonic', 'espresso')[source]
                                                                                        -classmethod from_dict(control_dict: dict) → Self[source]
                                                                                        +classmethod from_dict(control_dict: dict) → Self[source]

                                                                                        Write a CONTROL file from a Python dictionary. Description and default parameters can be found at https://bitbucket.org/sousaw/shengbte/src/master/. @@ -9151,7 +9149,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_file(filepath: str) → Self[source]
                                                                                        +classmethod from_file(filepath: str) → Self[source]

                                                                                        Read a CONTROL namelist file and output a ‘Control’ object.

                                                                                        Parameters:
                                                                                        @@ -9165,7 +9163,7 @@

                                                                                        Submodules
                                                                                        -classmethod from_structure(structure: Structure, reciprocal_density: int | None = 50000, **kwargs) → Self[source]
                                                                                        +classmethod from_structure(structure: Structure, reciprocal_density: int | None = 50000, **kwargs) → Self[source]

                                                                                        Get a ShengBTE control object from a structure.

                                                                                        Parameters:
                                                                                        @@ -9185,7 +9183,7 @@

                                                                                        Submodules
                                                                                        -get_structure() → Structure[source]
                                                                                        +get_structure() → Structure[source]

                                                                                        Get a pymatgen Structure from a ShengBTE control object.

                                                                                        The control object must have the “lattvec”, “types”, “elements”, and “positions” settings otherwise an error will be thrown.

                                                                                        @@ -9198,17 +9196,17 @@

                                                                                        Submodules
                                                                                        -params_keys = ('t', 't_min', 't_max', 't_step', 'omega_max', 'scalebroad', 'rmin', 'rmax', 'dr', 'maxiter', 'nticks', 'eps')[source]
                                                                                        +params_keys = ('t', 't_min', 't_max', 't_step', 'omega_max', 'scalebroad', 'rmin', 'rmax', 'dr', 'maxiter', 'nticks', 'eps')[source]

                                                                                        -required_params = ('nelements', 'natoms', 'ngrid', 'lattvec', 'types', 'elements', 'positions', 'scell')[source]
                                                                                        +required_params = ('nelements', 'natoms', 'ngrid', 'lattvec', 'types', 'elements', 'positions', 'scell')[source]
                                                                                        -to_file(filename: str = 'CONTROL') → None[source]
                                                                                        +to_file(filename: str = 'CONTROL') → None[source]

                                                                                        Write ShengBTE CONTROL file from ‘Control’ object.

                                                                                        Parameters:
                                                                                        @@ -9226,7 +9224,7 @@

                                                                                        Submodules
                                                                                        -class TemplateInputGen[source]
                                                                                        +class TemplateInputGen[source]

                                                                                        Bases: InputGenerator

                                                                                        Concrete implementation of InputGenerator that is based on a single template input file with variables.

                                                                                        @@ -9235,7 +9233,7 @@

                                                                                        Submodules
                                                                                        -get_input_set(template: PathLike, variables: dict | None = None, filename: PathLike = 'input.txt') → InputSet[source]
                                                                                        +get_input_set(template: PathLike, variables: dict | None = None, filename: PathLike = 'input.txt') → InputSet[source]
                                                                                        Parameters:
                                                                                          @@ -9259,12 +9257,12 @@

                                                                                          Submodules
                                                                                          -class Unk(ik: int, data: ndarray)[source]
                                                                                          +class Unk(ik: int, data: ndarray)[source]

                                                                                          Bases: object

                                                                                          Object representing the data in a UNK file.

                                                                                          -ik[source]
                                                                                          +ik[source]

                                                                                          Index of kpoint for this file.

                                                                                          Type:
                                                                                          @@ -9275,7 +9273,7 @@

                                                                                          Submodules
                                                                                          -data[source]
                                                                                          +data[source]

                                                                                          Numpy array that contains the wavefunction data in the UNK file. The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and (nbnd, 2, ngx, ngy, ngz) for noncollinear calculations.

                                                                                          @@ -9288,7 +9286,7 @@

                                                                                          Submodules
                                                                                          -is_noncollinear[source]
                                                                                          +is_noncollinear[source]

                                                                                          True if data is from a noncollinear calculation.

                                                                                          Type:
                                                                                          @@ -9299,7 +9297,7 @@

                                                                                          Submodules
                                                                                          -nbnd[source]
                                                                                          +nbnd[source]

                                                                                          Number of bands in data.

                                                                                          Type:
                                                                                          @@ -9310,7 +9308,7 @@

                                                                                          Submodules
                                                                                          -ng[source]
                                                                                          +ng[source]

                                                                                          Sequence of three integers that correspond to the grid size of the given data. The definition is ng = (ngx, ngy, ngz).

                                                                                          @@ -9332,7 +9330,7 @@

                                                                                          Submodules
                                                                                          -property data: ndarray[source]
                                                                                          +property data: ndarray[source]

                                                                                          contains the wavefunction data in the UNK file. The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and (nbnd, 2, ngx, ngy, ngz) for noncollinear calculations.

                                                                                          @@ -9345,7 +9343,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_file(filename: str) → Self[source]
                                                                                          +classmethod from_file(filename: str) → Self[source]

                                                                                          Reads the UNK data from file.

                                                                                          Parameters:
                                                                                          @@ -9359,27 +9357,27 @@

                                                                                          Submodules
                                                                                          -ik: int[source]
                                                                                          +ik: int[source]

                                                                                          -is_noncollinear: bool[source]
                                                                                          +is_noncollinear: bool[source]
                                                                                          -nbnd: int[source]
                                                                                          +nbnd: int[source]
                                                                                          -ng: Sequence[int][source]
                                                                                          +ng: Sequence[int][source]
                                                                                          -write_file(filename: str) → None[source]
                                                                                          +write_file(filename: str) → None[source]

                                                                                          Write the UNK file.

                                                                                          Parameters:
                                                                                          @@ -9398,7 +9396,7 @@

                                                                                          Submodules
                                                                                          -class XSF(structure: Structure)[source]
                                                                                          +class XSF(structure: Structure)[source]

                                                                                          Bases: object

                                                                                          Parse XCrysden files.

                                                                                          @@ -9408,7 +9406,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_str(input_string: str, cls_=None) → Self[source]
                                                                                          +classmethod from_str(input_string: str, cls_=None) → Self[source]

                                                                                          Initialize a Structure object from a string with data in XSF format.

                                                                                          Parameters:
                                                                                          @@ -9442,7 +9440,7 @@

                                                                                          Submodules
                                                                                          -to_str(atom_symbol: bool = True) → str[source]
                                                                                          +to_str(atom_symbol: bool = True) → str[source]

                                                                                          Get a string with the structure in XSF format See http://www.xcrysden.org/doc/XSF.html.

                                                                                          @@ -9465,7 +9463,7 @@

                                                                                          Submodules
                                                                                          -class Xr(structure: Structure)[source]
                                                                                          +class Xr(structure: Structure)[source]

                                                                                          Bases: object

                                                                                          For working with XR files.

                                                                                          @@ -9475,7 +9473,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_file(filename: str | Path, use_cores: bool = True, thresh: float = 0.0001) → Self[source]
                                                                                          +classmethod from_file(filename: str | Path, use_cores: bool = True, thresh: float = 0.0001) → Self[source]

                                                                                          Reads an xr-formatted file to create an Xr object.

                                                                                          Parameters:
                                                                                          @@ -9504,7 +9502,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_str(string: str, use_cores: bool = True, thresh: float = 0.0001) → Self[source]
                                                                                          +classmethod from_str(string: str, use_cores: bool = True, thresh: float = 0.0001) → Self[source]

                                                                                          Creates an Xr object from a string representation.

                                                                                          Parameters:
                                                                                          @@ -9533,7 +9531,7 @@

                                                                                          Submodules
                                                                                          -write_file(filename: str | Path) → None[source]
                                                                                          +write_file(filename: str | Path) → None[source]

                                                                                          Write out an xr file.

                                                                                          Parameters:
                                                                                          @@ -9550,7 +9548,7 @@

                                                                                          Submodules
                                                                                          -class XYZ(mol: Molecule | Structure | Sequence[Molecule | Structure], coord_precision: int = 6)[source]
                                                                                          +class XYZ(mol: Molecule | Structure | Sequence[Molecule | Structure], coord_precision: int = 6)[source]

                                                                                          Bases: object

                                                                                          Basic class for importing and exporting Molecules or Structures in XYZ format.

                                                                                          @@ -9571,13 +9569,13 @@

                                                                                          Submodules
                                                                                          -property all_molecules: list[Molecule][source]
                                                                                          +property all_molecules: list[Molecule][source]

                                                                                          All the frames of molecule associated with this XYZ.

                                                                                          -as_dataframe()[source]
                                                                                          +as_dataframe()[source]

                                                                                          Generate a coordinates data frame with columns: atom, x, y, and z In case of multiple frame XYZ, returns the last frame.

                                                                                          @@ -9589,7 +9587,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_file(filename: str | Path) → Self[source]
                                                                                          +classmethod from_file(filename: str | Path) → Self[source]

                                                                                          Creates XYZ object from a file.

                                                                                          Parameters:
                                                                                          @@ -9603,7 +9601,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_str(contents: str) → Self[source]
                                                                                          +classmethod from_str(contents: str) → Self[source]

                                                                                          Creates XYZ object from a string.

                                                                                          Parameters:
                                                                                          @@ -9617,14 +9615,14 @@

                                                                                          Submodules
                                                                                          -property molecule: Molecule[source]
                                                                                          +property molecule: Molecule[source]

                                                                                          Molecule associated with this XYZ. In case of multi-frame XYZ, returns the last frame.

                                                                                          -write_file(filename: str) → None[source]
                                                                                          +write_file(filename: str) → None[source]

                                                                                          Write XYZ file.

                                                                                          Parameters:
                                                                                          @@ -9664,7 +9662,7 @@

                                                                                          Zeo++ Post-Installation Checking:
                                                                                          -class ZeoCssr(structure: Structure)[source]
                                                                                          +class ZeoCssr(structure: Structure)[source]

                                                                                          Bases: Cssr

                                                                                          ZeoCssr adds extra fields to CSSR sites to conform with Zeo++ input CSSR format. The coordinate system is rotated from xyz to zyx. @@ -9677,7 +9675,7 @@

                                                                                          Zeo++ Post-Installation Checking:
                                                                                          -classmethod from_file(filename: str | Path) → Self[source]
                                                                                          +classmethod from_file(filename: str | Path) → Self[source]

                                                                                          Reads a CSSR file to a ZeoCssr object.

                                                                                          Parameters:
                                                                                          @@ -9691,7 +9689,7 @@

                                                                                          Zeo++ Post-Installation Checking:
                                                                                          -classmethod from_str(string: str) → Self[source]
                                                                                          +classmethod from_str(string: str) → Self[source]

                                                                                          Reads a string representation to a ZeoCssr object.

                                                                                          Parameters:
                                                                                          @@ -9707,7 +9705,7 @@

                                                                                          Zeo++ Post-Installation Checking:
                                                                                          -class ZeoVoronoiXYZ(mol)[source]
                                                                                          +class ZeoVoronoiXYZ(mol)[source]

                                                                                          Bases: XYZ

                                                                                          Read Voronoi Nodes from XYZ file written by Zeo++. The sites have an additional column representing the voronoi node radius. @@ -9719,7 +9717,7 @@

                                                                                          Zeo++ Post-Installation Checking:
                                                                                          -classmethod from_file(filename: str | Path) → Self[source]
                                                                                          +classmethod from_file(filename: str | Path) → Self[source]

                                                                                          Creates XYZ object from a file.

                                                                                          Parameters:
                                                                                          @@ -9733,7 +9731,7 @@

                                                                                          Zeo++ Post-Installation Checking:
                                                                                          -classmethod from_str(contents: str) → Self[source]
                                                                                          +classmethod from_str(contents: str) → Self[source]

                                                                                          Creates Zeo++ Voronoi XYZ object from a string. from_string method of XYZ class is being redefined.

                                                                                          @@ -9750,7 +9748,7 @@

                                                                                          Zeo++ Post-Installation Checking:
                                                                                          -get_free_sphere_params(structure, rad_dict=None, probe_rad=0.1)[source]
                                                                                          +get_free_sphere_params(structure, rad_dict=None, probe_rad=0.1)[source]

                                                                                          Analyze the void space in the input structure using voronoi decomposition Calls Zeo++ for Voronoi decomposition.

                                                                                          @@ -9776,7 +9774,7 @@

                                                                                          Zeo++ Post-Installation Checking:
                                                                                          -get_high_accuracy_voronoi_nodes(structure, rad_dict, probe_rad=0.1)[source]
                                                                                          +get_high_accuracy_voronoi_nodes(structure, rad_dict, probe_rad=0.1)[source]

                                                                                          Analyze the void space in the input structure using high accuracy voronoi decomposition. Calls Zeo++ for Voronoi decomposition.

                                                                                          @@ -9803,7 +9801,7 @@

                                                                                          Zeo++ Post-Installation Checking:
                                                                                          -get_voronoi_nodes(structure, rad_dict=None, probe_rad=0.1)[source]
                                                                                          +get_voronoi_nodes(structure, rad_dict=None, probe_rad=0.1)[source]

                                                                                          Analyze the void space in the input structure using voronoi decomposition Calls Zeo++ for Voronoi decomposition.

                                                                                          diff --git a/docs/pymatgen.io.jdftx.html b/docs/pymatgen.io.jdftx.html index 14e623aa12a..b812699f6b0 100644 --- a/docs/pymatgen.io.jdftx.html +++ b/docs/pymatgen.io.jdftx.html @@ -1,25 +1,23 @@ + + - pymatgen.io.jdftx package — pymatgen 2025.1.23 documentation + pymatgen.io.jdftx package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                          - 2025.1.23 -
                                                                                          @@ -788,27 +783,27 @@

                                                                                          Submodules
                                                                                          -class AbstractTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False)[source]
                                                                                          +class AbstractTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False)[source]

                                                                                          Bases: ClassPrintFormatter, ABC

                                                                                          Abstract base class for all tags.

                                                                                          -allow_list_representation: bool = False[source]
                                                                                          +allow_list_representation: bool = False[source]
                                                                                          -can_repeat: bool = False[source]
                                                                                          +can_repeat: bool = False[source]
                                                                                          -defer_until_struc: bool = False[source]
                                                                                          +defer_until_struc: bool = False[source]
                                                                                          -get_dict_representation(tag: str, value: Any) → dict | list[dict][source]
                                                                                          +get_dict_representation(tag: str, value: Any) → dict | list[dict][source]

                                                                                          Convert the value to a dict representation.

                                                                                          Parameters:
                                                                                          @@ -828,7 +823,7 @@

                                                                                          Submodules
                                                                                          -get_list_representation(tag: str, value: Any) → list | list[list][source]
                                                                                          +get_list_representation(tag: str, value: Any) → list | list[list][source]

                                                                                          Convert the value to a list representation.

                                                                                          Parameters:
                                                                                          @@ -848,7 +843,7 @@

                                                                                          Submodules
                                                                                          -abstract get_token_len() → int[source]
                                                                                          +abstract get_token_len() → int[source]

                                                                                          Get the token length of the tag.

                                                                                          Returns:
                                                                                          @@ -862,22 +857,22 @@

                                                                                          Submodules
                                                                                          -is_tag_container: bool = False[source]
                                                                                          +is_tag_container: bool = False[source]

                                                                                          -multiline_tag: bool = False[source]
                                                                                          +multiline_tag: bool = False[source]
                                                                                          -optional: bool = True[source]
                                                                                          +optional: bool = True[source]
                                                                                          -abstract read(tag: str, value_str: str) → Any[source]
                                                                                          +abstract read(tag: str, value_str: str) → Any[source]

                                                                                          Read and parse the value string for this tag.

                                                                                          Parameters:
                                                                                          @@ -897,7 +892,7 @@

                                                                                          Submodules
                                                                                          -abstract validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]
                                                                                          +abstract validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]

                                                                                          Validate the type of the value for this tag.

                                                                                          Parameters:
                                                                                          @@ -919,7 +914,7 @@

                                                                                          Submodules
                                                                                          -abstract write(tag: str, value: Any) → str[source]
                                                                                          +abstract write(tag: str, value: Any) → str[source]

                                                                                          Write the tag and its value as a string.

                                                                                          Parameters:
                                                                                          @@ -939,25 +934,25 @@

                                                                                          Submodules
                                                                                          -write_tagname: bool = True[source]
                                                                                          +write_tagname: bool = True[source]

                                                                                          -write_value: bool = True[source]
                                                                                          +write_value: bool = True[source]

                                                                                          -class BoolTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False, _TF_read_options: dict[str, bool] = <factory>, _TF_write_options: dict[bool, str] = <factory>)[source]
                                                                                          +class BoolTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False, _TF_read_options: dict[str, bool] = <factory>, _TF_write_options: dict[bool, str] = <factory>)[source]

                                                                                          Bases: AbstractTag

                                                                                          Tag for boolean values in JDFTx input files.

                                                                                          Tag for boolean values in JDFTx input files.

                                                                                          -get_token_len() → int[source]
                                                                                          +get_token_len() → int[source]

                                                                                          Get the token length of the tag.

                                                                                          Returns:
                                                                                          @@ -971,7 +966,7 @@

                                                                                          Submodules
                                                                                          -raise_value_error(tag: str, value: str) → None[source]
                                                                                          +raise_value_error(tag: str, value: str) → None[source]

                                                                                          Raise a ValueError for the value string.

                                                                                          Parameters:
                                                                                          @@ -985,7 +980,7 @@

                                                                                          Submodules
                                                                                          -read(tag: str, value: str) → bool[source]
                                                                                          +read(tag: str, value: str) → bool[source]

                                                                                          Read the value string for this tag.

                                                                                          Parameters:
                                                                                          @@ -1005,7 +1000,7 @@

                                                                                          Submodules
                                                                                          -validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]
                                                                                          +validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]

                                                                                          Validate the type of the value for this tag.

                                                                                          Parameters:
                                                                                          @@ -1027,7 +1022,7 @@

                                                                                          Submodules
                                                                                          -write(tag: str, value: Any) → str[source]
                                                                                          +write(tag: str, value: Any) → str[source]

                                                                                          Write the tag and its value as a string.

                                                                                          Parameters:
                                                                                          @@ -1049,14 +1044,14 @@

                                                                                          Submodules
                                                                                          -class BoolTagContainer(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = True, allow_list_representation: bool = False, linebreak_nth_entry: int | None = None, subtags: dict[str, ~pymatgen.io.jdftx.generic_tags.AbstractTag] = <factory>)[source]
                                                                                          +class BoolTagContainer(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = True, allow_list_representation: bool = False, linebreak_nth_entry: int | None = None, subtags: dict[str, ~pymatgen.io.jdftx.generic_tags.AbstractTag] = <factory>)[source]

                                                                                          Bases: TagContainer

                                                                                          BoolTagContainer class for handling the subtags to the “dump” tag.

                                                                                          This class is used to handle the subtags to the “dump” tag. All subtags are freqs for dump, and all values for these tags are boolean values that are read given the existence of their “var” name.

                                                                                          -read(tag: str, value_str: str) → dict[source]
                                                                                          +read(tag: str, value_str: str) → dict[source]

                                                                                          Read the value string for this tag.

                                                                                          This method reads the value string for this tag. It is used to parse the value string for the tag and return the parsed value.

                                                                                          @@ -1080,7 +1075,7 @@

                                                                                          Submodules
                                                                                          -class ClassPrintFormatter[source]
                                                                                          +class ClassPrintFormatter[source]

                                                                                          Bases: object

                                                                                          Generic class for printing to command line in readable format.

                                                                                          Generic class for printing to command line in readable format.

                                                                                          @@ -1088,13 +1083,13 @@

                                                                                          Submodules
                                                                                          -class DumpTagContainer(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = True, allow_list_representation: bool = False, linebreak_nth_entry: int | None = None, subtags: dict[str, ~pymatgen.io.jdftx.generic_tags.AbstractTag] = <factory>)[source]
                                                                                          +class DumpTagContainer(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = True, allow_list_representation: bool = False, linebreak_nth_entry: int | None = None, subtags: dict[str, ~pymatgen.io.jdftx.generic_tags.AbstractTag] = <factory>)[source]

                                                                                          Bases: TagContainer

                                                                                          DumpTagContainer class for handling the “dump” tag.

                                                                                          This class is used to handle the “dump” tag.

                                                                                          -read(tag: str, value_str: str) → dict[source]
                                                                                          +read(tag: str, value_str: str) → dict[source]

                                                                                          Read the value string for this tag.

                                                                                          This method reads the value string for this tag. It is used to parse the value string for the tag and return the parsed value.

                                                                                          @@ -1118,13 +1113,13 @@

                                                                                          Submodules
                                                                                          -class FloatTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False, prec: int | None = None)[source]
                                                                                          +class FloatTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False, prec: int | None = None)[source]

                                                                                          Bases: AbstractTag

                                                                                          Tag for float values in JDFTx input files.

                                                                                          Tag for float values in JDFTx input files.

                                                                                          -get_token_len() → int[source]
                                                                                          +get_token_len() → int[source]

                                                                                          Get the token length of the tag.

                                                                                          Returns:
                                                                                          @@ -1138,12 +1133,12 @@

                                                                                          Submodules
                                                                                          -prec: int | None = None[source]
                                                                                          +prec: int | None = None[source]

                                                                                          -read(tag: str, value: str) → float[source]
                                                                                          +read(tag: str, value: str) → float[source]

                                                                                          Read the value string for this tag.

                                                                                          Parameters:
                                                                                          @@ -1163,7 +1158,7 @@

                                                                                          Submodules
                                                                                          -validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]
                                                                                          +validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]

                                                                                          Validate the type of the value for this tag.

                                                                                          Parameters:
                                                                                          @@ -1185,7 +1180,7 @@

                                                                                          Submodules
                                                                                          -write(tag: str, value: Any) → str[source]
                                                                                          +write(tag: str, value: Any) → str[source]

                                                                                          Write the tag and its value as a string.

                                                                                          Parameters:
                                                                                          @@ -1207,13 +1202,13 @@

                                                                                          Submodules
                                                                                          -class InitMagMomTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False)[source]
                                                                                          +class InitMagMomTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False)[source]

                                                                                          Bases: AbstractTag

                                                                                          Tag for initial-magnetic-moments tag in JDFTx input files.

                                                                                          Tag for initial-magnetic-moments tag in JDFTx input files.

                                                                                          -get_token_len() → int[source]
                                                                                          +get_token_len() → int[source]

                                                                                          Get the token length of the tag.

                                                                                          Returns:
                                                                                          @@ -1227,7 +1222,7 @@

                                                                                          Submodules
                                                                                          -read(tag: str, value: str) → str[source]
                                                                                          +read(tag: str, value: str) → str[source]

                                                                                          Read the value string for this tag.

                                                                                          Parameters:
                                                                                          @@ -1247,7 +1242,7 @@

                                                                                          Submodules
                                                                                          -validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]
                                                                                          +validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]

                                                                                          Validate the type of the value for this tag.

                                                                                          Parameters:
                                                                                          @@ -1269,7 +1264,7 @@

                                                                                          Submodules
                                                                                          -write(tag: str, value: Any) → str[source]
                                                                                          +write(tag: str, value: Any) → str[source]

                                                                                          Write the tag and its value as a string.

                                                                                          Parameters:
                                                                                          @@ -1291,13 +1286,13 @@

                                                                                          Submodules
                                                                                          -class IntTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False)[source]
                                                                                          +class IntTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False)[source]

                                                                                          Bases: AbstractTag

                                                                                          Tag for integer values in JDFTx input files.

                                                                                          Tag for integer values in JDFTx input files.

                                                                                          -get_token_len() → int[source]
                                                                                          +get_token_len() → int[source]

                                                                                          Get the token length of the tag.

                                                                                          Returns:
                                                                                          @@ -1311,7 +1306,7 @@

                                                                                          Submodules
                                                                                          -read(tag: str, value: str) → int[source]
                                                                                          +read(tag: str, value: str) → int[source]

                                                                                          Read the value string for this tag.

                                                                                          Parameters:
                                                                                          @@ -1331,7 +1326,7 @@

                                                                                          Submodules
                                                                                          -validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]
                                                                                          +validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]

                                                                                          Validate the type of the value for this tag.

                                                                                          Parameters:
                                                                                          @@ -1353,7 +1348,7 @@

                                                                                          Submodules
                                                                                          -write(tag: str, value: Any) → str[source]
                                                                                          +write(tag: str, value: Any) → str[source]

                                                                                          Write the tag and its value as a string.

                                                                                          Parameters:
                                                                                          @@ -1375,7 +1370,7 @@

                                                                                          Submodules
                                                                                          -class MultiformatTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False, format_options: list[~pymatgen.io.jdftx.generic_tags.AbstractTag] = <factory>)[source]
                                                                                          +class MultiformatTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False, format_options: list[~pymatgen.io.jdftx.generic_tags.AbstractTag] = <factory>)[source]

                                                                                          Bases: AbstractTag

                                                                                          Class for tags with multiple format options.

                                                                                          Class for tags that could have different types of input values given to them or tags where different subtag options @@ -1384,12 +1379,12 @@

                                                                                          Submodules
                                                                                          -format_options: list[AbstractTag][source]
                                                                                          +format_options: list[AbstractTag][source]

                                                                                          -get_format_index_for_str_value(tag: str, value: str) → int[source]
                                                                                          +get_format_index_for_str_value(tag: str, value: str) → int[source]

                                                                                          Get the format index from string representation of value.

                                                                                          Parameters:
                                                                                          @@ -1412,7 +1407,7 @@

                                                                                          Submodules
                                                                                          -get_token_len() → int[source]
                                                                                          +get_token_len() → int[source]

                                                                                          Get the token length of the tag.

                                                                                          Returns:
                                                                                          @@ -1429,7 +1424,7 @@

                                                                                          Submodules
                                                                                          -raise_invalid_format_option_error(tag: str, i: int) → None[source]
                                                                                          +raise_invalid_format_option_error(tag: str, i: int) → None[source]

                                                                                          Raise an error for an invalid format option.

                                                                                          Parameters:
                                                                                          @@ -1446,7 +1441,7 @@

                                                                                          Submodules
                                                                                          -read(tag: str, value: str) → None[source]
                                                                                          +read(tag: str, value: str) → None[source]

                                                                                          Read the value string for this tag.

                                                                                          Parameters:
                                                                                          @@ -1463,7 +1458,7 @@

                                                                                          Submodules
                                                                                          -validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]
                                                                                          +validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]

                                                                                          Validate the type of the value for this tag.

                                                                                          Parameters:
                                                                                          @@ -1485,7 +1480,7 @@

                                                                                          Submodules
                                                                                          -write(tag: str, value: Any) → str[source]
                                                                                          +write(tag: str, value: Any) → str[source]

                                                                                          Write the tag and its value as a string.

                                                                                          Parameters:
                                                                                          @@ -1510,13 +1505,13 @@

                                                                                          Submodules
                                                                                          -class StrTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False, options: list | None = None)[source]
                                                                                          +class StrTag(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = False, allow_list_representation: bool = False, options: list | None = None)[source]

                                                                                          Bases: AbstractTag

                                                                                          Tag for string values in JDFTx input files.

                                                                                          Tag for string values in JDFTx input files.

                                                                                          -get_token_len() → int[source]
                                                                                          +get_token_len() → int[source]

                                                                                          Get the token length of the tag.

                                                                                          Returns:
                                                                                          @@ -1530,12 +1525,12 @@

                                                                                          Submodules
                                                                                          -options: list | None = None[source]
                                                                                          +options: list | None = None[source]

                                                                                          -read(tag: str, value: str) → str[source]
                                                                                          +read(tag: str, value: str) → str[source]

                                                                                          Read the value string for this tag.

                                                                                          Parameters:
                                                                                          @@ -1555,7 +1550,7 @@

                                                                                          Submodules
                                                                                          -validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]
                                                                                          +validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]

                                                                                          Validate the type of the value for this tag.

                                                                                          Parameters:
                                                                                          @@ -1577,7 +1572,7 @@

                                                                                          Submodules
                                                                                          -write(tag: str, value: Any) → str[source]
                                                                                          +write(tag: str, value: Any) → str[source]

                                                                                          Write the tag and its value as a string.

                                                                                          Parameters:
                                                                                          @@ -1599,7 +1594,7 @@

                                                                                          Submodules
                                                                                          -class TagContainer(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = True, allow_list_representation: bool = False, linebreak_nth_entry: int | None = None, subtags: dict[str, ~pymatgen.io.jdftx.generic_tags.AbstractTag] = <factory>)[source]
                                                                                          +class TagContainer(multiline_tag: bool = False, can_repeat: bool = False, write_tagname: bool = True, write_value: bool = True, optional: bool = True, defer_until_struc: bool = False, is_tag_container: bool = True, allow_list_representation: bool = False, linebreak_nth_entry: int | None = None, subtags: dict[str, ~pymatgen.io.jdftx.generic_tags.AbstractTag] = <factory>)[source]

                                                                                          Bases: AbstractTag

                                                                                          TagContainer class for handling tags that contain other tags.

                                                                                          This class is used to handle tags that contain other tags. It is used to validate the type of the value for the tag, @@ -1609,7 +1604,7 @@

                                                                                          Submodules
                                                                                          -get_dict_representation(tag: str, value: list) → dict | list[dict][source]
                                                                                          +get_dict_representation(tag: str, value: list) → dict | list[dict][source]

                                                                                          Convert the value to a dict representation.

                                                                                          Parameters:
                                                                                          @@ -1629,7 +1624,7 @@

                                                                                          Submodules
                                                                                          -get_list_representation(tag: str, value: Any) → list[source]
                                                                                          +get_list_representation(tag: str, value: Any) → list[source]

                                                                                          Convert the value to a list representation.

                                                                                          Parameters:
                                                                                          @@ -1649,7 +1644,7 @@

                                                                                          Submodules
                                                                                          -get_token_len() → int[source]
                                                                                          +get_token_len() → int[source]

                                                                                          Get the token length of the tag.

                                                                                          Returns:
                                                                                          @@ -1663,17 +1658,17 @@

                                                                                          Submodules
                                                                                          -is_tag_container: bool = True[source]
                                                                                          +is_tag_container: bool = True[source]

                                                                                          -linebreak_nth_entry: int | None = None[source]
                                                                                          +linebreak_nth_entry: int | None = None[source]
                                                                                          -read(tag: str, value: str) → dict[source]
                                                                                          +read(tag: str, value: str) → dict[source]

                                                                                          Read the value string for this tag.

                                                                                          Parameters:
                                                                                          @@ -1693,12 +1688,12 @@

                                                                                          Submodules
                                                                                          -subtags: dict[str, AbstractTag][source]
                                                                                          +subtags: dict[str, AbstractTag][source]

                                                                                          -validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]
                                                                                          +validate_value_type(tag: str, value: Any, try_auto_type_fix: bool = False) → tuple[str, bool, Any][source]

                                                                                          Validate the type of the value for this tag.

                                                                                          Parameters:
                                                                                          @@ -1720,7 +1715,7 @@

                                                                                          Submodules
                                                                                          -write(tag: str, value: Any) → str[source]
                                                                                          +write(tag: str, value: Any) → str[source]

                                                                                          Write the tag and its value as a string.

                                                                                          Parameters:
                                                                                          @@ -1750,7 +1745,7 @@

                                                                                          Submodules
                                                                                          -class JDFTXInfile(params: dict[str, Any] | None = None)[source]
                                                                                          +class JDFTXInfile(params: dict[str, Any] | None = None)[source]

                                                                                          Bases: dict, MSONable

                                                                                          Class for reading/writing JDFtx input files.

                                                                                          JDFTxInfile object for reading and writing JDFTx input files. @@ -1763,7 +1758,7 @@

                                                                                          Submodules
                                                                                          -append_tag(tag: str, value: Any) → None[source]
                                                                                          +append_tag(tag: str, value: Any) → None[source]

                                                                                          Append a value to a tag.

                                                                                          Append a value to a tag. Use this method instead of directly appending the list contained in the tag, such that the value is properly processed.

                                                                                          @@ -1779,7 +1774,7 @@

                                                                                          Submodules
                                                                                          -as_dict(sort_tags: bool = True, skip_module_keys: bool = False) → dict[source]
                                                                                          +as_dict(sort_tags: bool = True, skip_module_keys: bool = False) → dict[source]

                                                                                          Return JDFTXInfile as MSONable dict.

                                                                                          Parameters:
                                                                                          @@ -1799,7 +1794,7 @@

                                                                                          Submodules
                                                                                          -copy() → JDFTXInfile[source]
                                                                                          +copy() → JDFTXInfile[source]

                                                                                          Return a copy of the JDFTXInfile object.

                                                                                          Returns:
                                                                                          @@ -1813,7 +1808,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_dict(d: dict[str, Any]) → JDFTXInfile[source]
                                                                                          +classmethod from_dict(d: dict[str, Any]) → JDFTXInfile[source]

                                                                                          Create JDFTXInfile from a dictionary.

                                                                                          Parameters:
                                                                                          @@ -1830,7 +1825,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_file(filename: PathLike, dont_require_structure: bool = False, sort_tags: bool = True, assign_path_parent: bool = True) → Self[source]
                                                                                          +classmethod from_file(filename: PathLike, dont_require_structure: bool = False, sort_tags: bool = True, assign_path_parent: bool = True) → Self[source]

                                                                                          Read a JDFTXInfile object from a file.

                                                                                          Parameters:
                                                                                          @@ -1853,7 +1848,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_jdftxstructure(jdftxstructure: JDFTXStructure) → JDFTXInfile[source]
                                                                                          +classmethod from_jdftxstructure(jdftxstructure: JDFTXStructure) → JDFTXInfile[source]

                                                                                          Create a JDFTXInfile object from a JDFTXStructure object.

                                                                                          Parameters:
                                                                                          @@ -1870,7 +1865,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_str(string: str, dont_require_structure: bool = False, sort_tags: bool = True, path_parent: Path | None = None) → JDFTXInfile[source]
                                                                                          +classmethod from_str(string: str, dont_require_structure: bool = False, sort_tags: bool = True, path_parent: Path | None = None) → JDFTXInfile[source]

                                                                                          Read a JDFTXInfile object from a string.

                                                                                          Parameters:
                                                                                          @@ -1893,7 +1888,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_structure(structure: Structure, selective_dynamics: ArrayLike | None = None, write_cart_coords: bool = False) → JDFTXInfile[source]
                                                                                          +classmethod from_structure(structure: Structure, selective_dynamics: ArrayLike | None = None, write_cart_coords: bool = False) → JDFTXInfile[source]

                                                                                          Create a JDFTXInfile object from a pymatgen Structure.

                                                                                          Parameters:
                                                                                          @@ -1914,7 +1909,7 @@

                                                                                          Submodules
                                                                                          -classmethod get_dict_representation(jdftxinfile: JDFTXInfile) → JDFTXInfile[source]
                                                                                          +classmethod get_dict_representation(jdftxinfile: JDFTXInfile) → JDFTXInfile[source]

                                                                                          Convert JDFTXInfile object properties into dict representation.

                                                                                          Parameters:
                                                                                          @@ -1925,7 +1920,7 @@

                                                                                          Submodules
                                                                                          -classmethod get_list_representation(jdftxinfile: JDFTXInfile) → JDFTXInfile[source]
                                                                                          +classmethod get_list_representation(jdftxinfile: JDFTXInfile) → JDFTXInfile[source]

                                                                                          Convert JDFTXInfile object properties into list representation.

                                                                                          Parameters:
                                                                                          @@ -1936,7 +1931,7 @@

                                                                                          Submodules
                                                                                          -get_text_list() → list[str][source]
                                                                                          +get_text_list() → list[str][source]

                                                                                          Get a list of strings representation of the JDFTXInfile.

                                                                                          Returns:
                                                                                          @@ -1950,12 +1945,12 @@

                                                                                          Submodules
                                                                                          -path_parent: str | None = None[source]
                                                                                          +path_parent: str | None = None[source]

                                                                                          -property structure: Structure[source]
                                                                                          +property structure: Structure[source]

                                                                                          Return a pymatgen Structure object.

                                                                                          Returns:
                                                                                          @@ -1969,7 +1964,7 @@

                                                                                          Submodules
                                                                                          -classmethod to_jdftxstructure(jdftxinfile: JDFTXInfile, sort_structure: bool = False) → JDFTXStructure[source]
                                                                                          +classmethod to_jdftxstructure(jdftxinfile: JDFTXInfile, sort_structure: bool = False) → JDFTXStructure[source]

                                                                                          Convert JDFTXInfile to JDFTXStructure object.

                                                                                          Converts JDFTx lattice, lattice-scale, ion tags into JDFTXStructure, with Pymatgen structure as attribute.

                                                                                          @@ -1985,7 +1980,7 @@

                                                                                          Submodules
                                                                                          -classmethod to_pmg_structure(jdftxinfile: JDFTXInfile, sort_structure: bool = False) → Structure[source]
                                                                                          +classmethod to_pmg_structure(jdftxinfile: JDFTXInfile, sort_structure: bool = False) → Structure[source]

                                                                                          Convert JDFTXInfile to pymatgen Structure object.

                                                                                          Converts JDFTx lattice, lattice-scale, ion tags into pymatgen Structure.

                                                                                          @@ -2007,7 +2002,7 @@

                                                                                          Submodules
                                                                                          -validate_tags(try_auto_type_fix: bool = False, error_on_failed_fix: bool = True, return_list_rep: bool = False) → None[source]
                                                                                          +validate_tags(try_auto_type_fix: bool = False, error_on_failed_fix: bool = True, return_list_rep: bool = False) → None[source]

                                                                                          Validate the tags in the JDFTXInfile.

                                                                                          Validate the tags in the JDFTXInfile. If try_auto_type_fix is True, will attempt to fix the tags. If error_on_failed_fix is True, will raise an error if the tags cannot be fixed. If return_list_rep is True, will @@ -2026,7 +2021,7 @@

                                                                                          Submodules
                                                                                          -write_file(filename: PathLike) → None[source]
                                                                                          +write_file(filename: PathLike) → None[source]

                                                                                          Write JDFTXInfile to an in file.

                                                                                          Parameters:
                                                                                          @@ -2039,12 +2034,12 @@

                                                                                          Submodules
                                                                                          -class JDFTXStructure(structure: Structure = None, selective_dynamics: ArrayLike | None = None, sort_structure: bool = False, write_cart_coords: bool = False)[source]
                                                                                          +class JDFTXStructure(structure: Structure = None, selective_dynamics: ArrayLike | None = None, sort_structure: bool = False, write_cart_coords: bool = False)[source]

                                                                                          Bases: MSONable

                                                                                          Object for representing the data in JDFTXStructure tags.

                                                                                          -structure[source]
                                                                                          +structure[source]

                                                                                          Associated Structure.

                                                                                          Type:
                                                                                          @@ -2055,7 +2050,7 @@

                                                                                          Submodules
                                                                                          -selective_dynamics[source]
                                                                                          +selective_dynamics[source]

                                                                                          Selective dynamics attribute for each site if available. Shape Nx1.

                                                                                          Type:
                                                                                          @@ -2066,7 +2061,7 @@

                                                                                          Submodules
                                                                                          -sort_structure[source]
                                                                                          +sort_structure[source]

                                                                                          Whether to sort the structure. Useful if species are not grouped properly together. Defaults to False.

                                                                                          @@ -2078,7 +2073,7 @@

                                                                                          Submodules
                                                                                          -as_dict() → dict[source]
                                                                                          +as_dict() → dict[source]

                                                                                          MSONable dict.

                                                                                          Returns:
                                                                                          @@ -2092,7 +2087,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_dict(params: dict) → Self[source]
                                                                                          +classmethod from_dict(params: dict) → Self[source]

                                                                                          Get JDFTXStructure from dict.

                                                                                          Parameters:
                                                                                          @@ -2109,7 +2104,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_file(filename: str) → JDFTXStructure[source]
                                                                                          +classmethod from_file(filename: str) → JDFTXStructure[source]

                                                                                          Read JDFTXStructure from file.

                                                                                          Parameters:
                                                                                          @@ -2126,7 +2121,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_jdftxinfile(jdftxinfile: JDFTXInfile, sort_structure: bool = False) → JDFTXStructure[source]
                                                                                          +classmethod from_jdftxinfile(jdftxinfile: JDFTXInfile, sort_structure: bool = False) → JDFTXStructure[source]

                                                                                          Get JDFTXStructure from JDFTXInfile.

                                                                                          Parameters:
                                                                                          @@ -2147,7 +2142,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_str(data: str) → JDFTXStructure[source]
                                                                                          +classmethod from_str(data: str) → JDFTXStructure[source]

                                                                                          Read JDFTXStructure from string.

                                                                                          Parameters:
                                                                                          @@ -2164,7 +2159,7 @@

                                                                                          Submodules
                                                                                          -get_str(in_cart_coords: bool | None = None) → str[source]
                                                                                          +get_str(in_cart_coords: bool | None = None) → str[source]

                                                                                          Return a string to be written as JDFTXInfile tags.

                                                                                          Allows extra options as compared to calling str(JDFTXStructure) directly.

                                                                                          @@ -2182,7 +2177,7 @@

                                                                                          Submodules
                                                                                          -property natoms: int[source]
                                                                                          +property natoms: int[source]

                                                                                          Return number of atoms.

                                                                                          Returns:
                                                                                          @@ -2196,27 +2191,27 @@

                                                                                          Submodules
                                                                                          -selective_dynamics: ArrayLike | None = None[source]
                                                                                          +selective_dynamics: ArrayLike | None = None[source]

                                                                                          -sort_structure: bool = False[source]
                                                                                          +sort_structure: bool = False[source]
                                                                                          -structure: Structure = None[source]
                                                                                          +structure: Structure = None[source]
                                                                                          -write_cart_coords: bool = False[source]
                                                                                          +write_cart_coords: bool = False[source]
                                                                                          -write_file(filename: PathLike, **kwargs) → None[source]
                                                                                          +write_file(filename: PathLike, **kwargs) → None[source]

                                                                                          Write JDFTXStructure to a file.

                                                                                          The supported kwargs are the same as those for the JDFTXStructure.get_str method and are passed through directly.

                                                                                          @@ -2251,7 +2246,7 @@

                                                                                          Submodules
                                                                                          -get_dump_tag_container() → DumpTagContainer[source]
                                                                                          +get_dump_tag_container() → DumpTagContainer[source]

                                                                                          Initialize a dump tag container.

                                                                                          Returns:
                                                                                          @@ -2265,7 +2260,7 @@

                                                                                          Submodules
                                                                                          -get_tag_object(tag: str) → AbstractTag[source]
                                                                                          +get_tag_object(tag: str) → AbstractTag[source]

                                                                                          Get the tag object for a given tag name.

                                                                                          Parameters:
                                                                                          @@ -2295,7 +2290,7 @@

                                                                                          Submodules
                                                                                          -class JDFTXOutfileSlice(prefix: str | None = None, jstrucs: JOutStructures | None = None, jsettings_fluid: JMinSettings | None = None, jsettings_electronic: JMinSettings | None = None, jsettings_lattice: JMinSettings | None = None, jsettings_ionic: JMinSettings | None = None, constant_lattice: bool | None = None, xc_func: str | None = None, lattice_initial: np.ndarray | None = None, lattice_final: np.ndarray | None = None, lattice: np.ndarray | None = None, a: float | None = None, b: float | None = None, c: float | None = None, fftgrid: list[int] | None = None, geom_opt: bool | None = None, geom_opt_type: str | None = None, efermi: float | None = None, egap: float | None = None, emin: float | None = None, emax: float | None = None, homo: float | None = None, lumo: float | None = None, homo_filling: float | None = None, lumo_filling: float | None = None, is_metal: bool | None = None, etype: str | None = None, broadening_type: str | None = None, broadening: float | None = None, kgrid: list | None = None, truncation_type: str | None = None, truncation_radius: float | None = None, pwcut: float | None = None, rhocut: float | None = None, pp_type: str | None = None, semicore_electrons: int | None = None, valence_electrons: float | None = None, total_electrons_uncharged: int | None = None, semicore_electrons_uncharged: int | None = None, valence_electrons_uncharged: int | None = None, nbands: int | None = None, atom_elements: list | None = None, atom_elements_int: list | None = None, atom_types: list | None = None, spintype: str | None = None, nspin: int | None = None, nat: int | None = None, atom_coords_initial: list[list[float]] | None = None, atom_coords_final: list[list[float]] | None = None, atom_coords: list[list[float]] | None = None, has_solvation: bool = False, fluid: str | None = None, is_gc: bool | None = None, is_bgw: bool = False, has_eigstats: bool = False, has_parsable_pseudo: bool = False, _total_electrons_backup: int | None = None, total_electrons: float | None = None, _mu_backup: int | None = None, t_s: float | None = None, converged: bool | None = None, structure: Structure | None = None, trajectory: Trajectory | None = None, electronic_output: dict | None = None, eopt_type: str | None = None, elecmindata: JElSteps | None = None, stress: np.ndarray | None = None, strain: np.ndarray | None = None, forces: np.ndarray | None = None, nstep: int | None = None, e: float | None = None, grad_k: float | None = None, alpha: float | None = None, linmin: float | None = None, abs_magneticmoment: float | None = None, tot_magneticmoment: float | None = None, mu: float | None = None, elec_nstep: int | None = None, elec_e: float | None = None, elec_grad_k: float | None = None, elec_alpha: float | None = None, elec_linmin: float | None = None)[source]
                                                                                          +class JDFTXOutfileSlice(prefix: str | None = None, jstrucs: JOutStructures | None = None, jsettings_fluid: JMinSettings | None = None, jsettings_electronic: JMinSettings | None = None, jsettings_lattice: JMinSettings | None = None, jsettings_ionic: JMinSettings | None = None, constant_lattice: bool | None = None, xc_func: str | None = None, lattice_initial: np.ndarray | None = None, lattice_final: np.ndarray | None = None, lattice: np.ndarray | None = None, a: float | None = None, b: float | None = None, c: float | None = None, fftgrid: list[int] | None = None, geom_opt: bool | None = None, geom_opt_type: str | None = None, efermi: float | None = None, egap: float | None = None, emin: float | None = None, emax: float | None = None, homo: float | None = None, lumo: float | None = None, homo_filling: float | None = None, lumo_filling: float | None = None, is_metal: bool | None = None, etype: str | None = None, broadening_type: str | None = None, broadening: float | None = None, kgrid: list | None = None, truncation_type: str | None = None, truncation_radius: float | None = None, pwcut: float | None = None, rhocut: float | None = None, pp_type: str | None = None, semicore_electrons: int | None = None, valence_electrons: float | None = None, total_electrons_uncharged: int | None = None, semicore_electrons_uncharged: int | None = None, valence_electrons_uncharged: int | None = None, nbands: int | None = None, atom_elements: list | None = None, atom_elements_int: list | None = None, atom_types: list | None = None, spintype: str | None = None, nspin: int | None = None, nat: int | None = None, atom_coords_initial: list[list[float]] | None = None, atom_coords_final: list[list[float]] | None = None, atom_coords: list[list[float]] | None = None, has_solvation: bool = False, fluid: str | None = None, is_gc: bool | None = None, is_bgw: bool = False, has_eigstats: bool = False, has_parsable_pseudo: bool = False, _total_electrons_backup: int | None = None, total_electrons: float | None = None, _mu_backup: int | None = None, t_s: float | None = None, converged: bool | None = None, structure: Structure | None = None, trajectory: Trajectory | None = None, electronic_output: dict | None = None, eopt_type: str | None = None, elecmindata: JElSteps | None = None, stress: np.ndarray | None = None, strain: np.ndarray | None = None, forces: np.ndarray | None = None, nstep: int | None = None, e: float | None = None, grad_k: float | None = None, alpha: float | None = None, linmin: float | None = None, abs_magneticmoment: float | None = None, tot_magneticmoment: float | None = None, mu: float | None = None, elec_nstep: int | None = None, elec_e: float | None = None, elec_grad_k: float | None = None, elec_alpha: float | None = None, elec_linmin: float | None = None)[source]

                                                                                          Bases: object

                                                                                          A class to read and process a slice of a JDFTx out file.

                                                                                          A class to read and process a slice of a JDFTx out file, where a “slice” is a segment of an out file corresponding @@ -2308,7 +2303,7 @@

                                                                                          Submodules
                                                                                          -prefix[source]
                                                                                          +prefix[source]

                                                                                          Prefix of dump files for JDFTx calculation.

                                                                                          Type:
                                                                                          @@ -2319,7 +2314,7 @@

                                                                                          Submodules
                                                                                          -jstrucs[source]
                                                                                          +jstrucs[source]

                                                                                          JOutStructures instance containing intermediate structures. Holds a “slices” attribute, which is a list of JOutStructure instances. (A JOutStructure instance functions as a Structure object, along with a JElSteps instance (stored as elecmindata) and other JDFTx-calculation-specific data.)

                                                                                          @@ -2332,7 +2327,7 @@

                                                                                          Submodules
                                                                                          -jsettings_fluid[source]
                                                                                          +jsettings_fluid[source]

                                                                                          JMinSettings instance containing fluid optimization settings.

                                                                                          Type:
                                                                                          @@ -2343,7 +2338,7 @@

                                                                                          Submodules
                                                                                          -jsettings_electronic[source]
                                                                                          +jsettings_electronic[source]

                                                                                          JMinSettings instance containing electronic optimization settings.

                                                                                          Type:
                                                                                          @@ -2354,7 +2349,7 @@

                                                                                          Submodules
                                                                                          -jsettings_lattice[source]
                                                                                          +jsettings_lattice[source]

                                                                                          JMinSettings instance containing lattice optimization settings.

                                                                                          Type:
                                                                                          @@ -2365,7 +2360,7 @@

                                                                                          Submodules
                                                                                          -jsettings_ionic[source]
                                                                                          +jsettings_ionic[source]

                                                                                          JMinSettings instance containing ionic optimization settings.

                                                                                          Type:
                                                                                          @@ -2376,7 +2371,7 @@

                                                                                          Submodules
                                                                                          -xc_func[source]
                                                                                          +xc_func[source]

                                                                                          Exchange-correlation functional used in the calculation.

                                                                                          Type:
                                                                                          @@ -2387,7 +2382,7 @@

                                                                                          Submodules
                                                                                          -lattice_initial[source]
                                                                                          +lattice_initial[source]

                                                                                          Initial lattice matrix in Angstroms.

                                                                                          Type:
                                                                                          @@ -2398,7 +2393,7 @@

                                                                                          Submodules
                                                                                          -lattice_final[source]
                                                                                          +lattice_final[source]

                                                                                          Final lattice matrix in Angstroms.

                                                                                          Type:
                                                                                          @@ -2409,7 +2404,7 @@

                                                                                          Submodules
                                                                                          -lattice[source]
                                                                                          +lattice[source]

                                                                                          Current lattice matrix in Angstroms.

                                                                                          Type:
                                                                                          @@ -2420,7 +2415,7 @@

                                                                                          Submodules
                                                                                          -a[source]
                                                                                          +a[source]

                                                                                          Lattice parameter a in Angstroms.

                                                                                          Type:
                                                                                          @@ -2431,7 +2426,7 @@

                                                                                          Submodules
                                                                                          -b[source]
                                                                                          +b[source]

                                                                                          Lattice parameter b in Angstroms.

                                                                                          Type:
                                                                                          @@ -2442,7 +2437,7 @@

                                                                                          Submodules
                                                                                          -c[source]
                                                                                          +c[source]

                                                                                          Lattice parameter c in Angstroms.

                                                                                          Type:
                                                                                          @@ -2453,7 +2448,7 @@

                                                                                          Submodules
                                                                                          -fftgrid[source]
                                                                                          +fftgrid[source]

                                                                                          Shape of FFT grid used in calculation (3 integers).

                                                                                          Type:
                                                                                          @@ -2464,7 +2459,7 @@

                                                                                          Submodules
                                                                                          -geom_opt[source]
                                                                                          +geom_opt[source]

                                                                                          True if geometric (lattice or ionic) optimization was performed.

                                                                                          Type:
                                                                                          @@ -2475,7 +2470,7 @@

                                                                                          Submodules
                                                                                          -geom_opt_type[source]
                                                                                          +geom_opt_type[source]

                                                                                          Type of geometric optimization performed (lattice or ionic, where lattice implies ionic as well unless geometry was given in direct coordinates).

                                                                                          @@ -2487,7 +2482,7 @@

                                                                                          Submodules
                                                                                          -efermi[source]
                                                                                          +efermi[source]

                                                                                          Fermi energy in eV (may be None if eigstats are not dumped).

                                                                                          Type:
                                                                                          @@ -2498,7 +2493,7 @@

                                                                                          Submodules
                                                                                          -egap[source]
                                                                                          +egap[source]

                                                                                          Band gap in eV (None if eigstats are not dumped).

                                                                                          Type:
                                                                                          @@ -2509,7 +2504,7 @@

                                                                                          Submodules
                                                                                          -emin[source]
                                                                                          +emin[source]

                                                                                          Minimum energy in eV (None if eigstats are not dumped).

                                                                                          Type:
                                                                                          @@ -2520,7 +2515,7 @@

                                                                                          Submodules
                                                                                          -emax[source]
                                                                                          +emax[source]

                                                                                          Maximum energy in eV (None if eigstats are not dumped).

                                                                                          Type:
                                                                                          @@ -2531,7 +2526,7 @@

                                                                                          Submodules
                                                                                          -homo[source]
                                                                                          +homo[source]

                                                                                          Energy of last band-state before Fermi level (acronym for Highest Occupied Molecular Orbital, even though these are not molecular orbitals and this state may not be entirely occupied) (None if eigstats are not dumped).

                                                                                          @@ -2544,7 +2539,7 @@

                                                                                          Submodules
                                                                                          -lumo[source]
                                                                                          +lumo[source]

                                                                                          Energy of first band-state after Fermi level (acronym for Lowest Unoccupied Molecular Orbital, even though these are not molecular orbitals, and this state may not be entirely unoccupied) (None if eigstats are not dumped).

                                                                                          @@ -2557,7 +2552,7 @@

                                                                                          Submodules
                                                                                          -homo_filling[source]
                                                                                          +homo_filling[source]

                                                                                          Filling of “homo” band-state as calculated within this class object from the homo energy, Fermi level, electronic broadening type and electronic broadening parameter. (None if eigstats are not dumped).

                                                                                          @@ -2570,7 +2565,7 @@

                                                                                          Submodules
                                                                                          -lumo_filling[source]
                                                                                          +lumo_filling[source]

                                                                                          Filling of “lumo” band-state as calculated within this class object from the homo energy, Fermi level, electronic broadening type and electronic broadening parameter. (None if eigstats are not dumped).

                                                                                          @@ -2583,7 +2578,7 @@

                                                                                          Submodules
                                                                                          -is_metal[source]
                                                                                          +is_metal[source]

                                                                                          True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an arbitrary tolerance of 0.01 (ie 1 - 0.015 and 0.012 for homo/lumo fillings would be metallic, while 1-0.001 and 0 would not be). (Only available if eigstats was dumped).

                                                                                          @@ -2596,7 +2591,7 @@

                                                                                          Submodules
                                                                                          -etype[source]
                                                                                          +etype[source]

                                                                                          String representation of total energy-type of system. Commonly “G” (grand-canonical potential) for GC calculations, and “F” for canonical (fixed electron count) calculations.

                                                                                          @@ -2608,7 +2603,7 @@

                                                                                          Submodules
                                                                                          -broadening_type[source]
                                                                                          +broadening_type[source]

                                                                                          Type of broadening for electronic filling about Fermi-level requested. Either “Fermi”, “Cold”, “MP1”, or “Gauss”.

                                                                                          @@ -2620,7 +2615,7 @@

                                                                                          Submodules
                                                                                          -broadening[source]
                                                                                          +broadening[source]

                                                                                          Magnitude of broadening for electronic filling.

                                                                                          Type:
                                                                                          @@ -2631,7 +2626,7 @@

                                                                                          Submodules
                                                                                          -kgrid[source]
                                                                                          +kgrid[source]

                                                                                          Shape of k-point grid used in calculation. (equivalent to k-point folding).

                                                                                          Type:
                                                                                          @@ -2642,7 +2637,7 @@

                                                                                          Submodules
                                                                                          -truncation_type[source]
                                                                                          +truncation_type[source]

                                                                                          Type of coulomb truncation used to prevent interaction between periodic images along certain directions. “periodic” means no coulomb truncation was used.

                                                                                          @@ -2654,7 +2649,7 @@

                                                                                          Submodules
                                                                                          -truncation_radius[source]
                                                                                          +truncation_radius[source]

                                                                                          If spherical truncation_type, this is the radius of the coulomb truncation sphere.

                                                                                          @@ -2666,7 +2661,7 @@

                                                                                          Submodules
                                                                                          -pwcut[source]
                                                                                          +pwcut[source]

                                                                                          The plane-wave cutoff energy in Hartrees used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2677,7 +2672,7 @@

                                                                                          Submodules
                                                                                          -rhocut[source]
                                                                                          +rhocut[source]

                                                                                          The density cutoff energy in Hartrees used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2688,7 +2683,7 @@

                                                                                          Submodules
                                                                                          -pp_type[source]
                                                                                          +pp_type[source]

                                                                                          The pseudopotential library used in the most recent JDFTx call. Currently only “GBRV” and “SG15” are supported by this output parser.

                                                                                          @@ -2700,7 +2695,7 @@

                                                                                          Submodules
                                                                                          -total_electrons[source]
                                                                                          +total_electrons[source]

                                                                                          The total number of electrons in the most recent JDFTx call (redundant to nelectrons).

                                                                                          Type:
                                                                                          @@ -2711,7 +2706,7 @@

                                                                                          Submodules
                                                                                          -semicore_electrons[source]
                                                                                          +semicore_electrons[source]

                                                                                          The number of semicore electrons in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2722,7 +2717,7 @@

                                                                                          Submodules
                                                                                          -valence_electrons[source]
                                                                                          +valence_electrons[source]

                                                                                          The number of valence electrons in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2733,7 +2728,7 @@

                                                                                          Submodules
                                                                                          -total_electrons_uncharged[source]
                                                                                          +total_electrons_uncharged[source]

                                                                                          The total number of electrons in the most recent JDFTx call, uncorrected for charge. (ie total_electrons + charge).

                                                                                          @@ -2745,7 +2740,7 @@

                                                                                          Submodules
                                                                                          -semicore_electrons_uncharged[source]
                                                                                          +semicore_electrons_uncharged[source]

                                                                                          The number of semicore electrons in the most recent JDFTx call, uncorrected for charge. (ie semicore_electrons + charge).

                                                                                          @@ -2757,7 +2752,7 @@

                                                                                          Submodules
                                                                                          -valence_electrons_uncharged[source]
                                                                                          +valence_electrons_uncharged[source]

                                                                                          The number of valence electrons in the most recent JDFTx call, uncorrected for charge. (ie valence_electrons + charge).

                                                                                          @@ -2769,7 +2764,7 @@

                                                                                          Submodules
                                                                                          -nbands[source]
                                                                                          +nbands[source]

                                                                                          The number of bands used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2780,7 +2775,7 @@

                                                                                          Submodules
                                                                                          -atom_elements[source]
                                                                                          +atom_elements[source]

                                                                                          The list of each ion’s element symbol in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2791,7 +2786,7 @@

                                                                                          Submodules
                                                                                          -atom_elements_int[source]
                                                                                          +atom_elements_int[source]

                                                                                          The list of ion’s atomic numbers in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2802,7 +2797,7 @@

                                                                                          Submodules
                                                                                          -atom_types[source]
                                                                                          +atom_types[source]

                                                                                          Non-repeating list of each ion’s element symbol in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2813,7 +2808,7 @@

                                                                                          Submodules
                                                                                          -spintype[source]
                                                                                          +spintype[source]

                                                                                          The spin type used in the most recent JDFTx call. Options are “none”, “collinear”.

                                                                                          Type:
                                                                                          @@ -2824,7 +2819,7 @@

                                                                                          Submodules
                                                                                          -nspin[source]
                                                                                          +nspin[source]

                                                                                          The number of spins used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2835,7 +2830,7 @@

                                                                                          Submodules
                                                                                          -nat[source]
                                                                                          +nat[source]

                                                                                          The number of atoms in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2846,7 +2841,7 @@

                                                                                          Submodules
                                                                                          -atom_coords_initial[source]
                                                                                          +atom_coords_initial[source]

                                                                                          The initial atomic coordinates of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2857,7 +2852,7 @@

                                                                                          Submodules
                                                                                          -atom_coords_final[source]
                                                                                          +atom_coords_final[source]

                                                                                          The final atomic coordinates of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2868,7 +2863,7 @@

                                                                                          Submodules
                                                                                          -atom_coords[source]
                                                                                          +atom_coords[source]

                                                                                          The atomic coordinates of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2879,7 +2874,7 @@

                                                                                          Submodules
                                                                                          -has_solvation[source]
                                                                                          +has_solvation[source]

                                                                                          True if the most recent JDFTx call included a solvation calculation.

                                                                                          Type:
                                                                                          @@ -2890,7 +2885,7 @@

                                                                                          Submodules
                                                                                          -fluid[source]
                                                                                          +fluid[source]

                                                                                          The fluid used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2901,7 +2896,7 @@

                                                                                          Submodules
                                                                                          -is_gc[source]
                                                                                          +is_gc[source]

                                                                                          True if the most recent slice is a grand canonical calculation.

                                                                                          Type:
                                                                                          @@ -2912,7 +2907,7 @@

                                                                                          Submodules
                                                                                          -is_bgw[source]
                                                                                          +is_bgw[source]

                                                                                          True if data must be usable for a BerkeleyGW calculation (user-set).

                                                                                          Type:
                                                                                          @@ -2923,7 +2918,7 @@

                                                                                          Submodules
                                                                                          -has_eigstats[source]
                                                                                          +has_eigstats[source]

                                                                                          True if eigstats were dumped in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -2934,7 +2929,7 @@

                                                                                          Submodules
                                                                                          -has_parsable_pseudo[source]
                                                                                          +has_parsable_pseudo[source]

                                                                                          True if the most recent JDFTx call used a pseudopotential that can be parsed by this output parser. Options are currently “GBRV” and “SG15”.

                                                                                          @@ -3001,82 +2996,82 @@

                                                                                          Submodules
                                                                                          -a: float | None = None[source]
                                                                                          +a: float | None = None[source]

                                                                                          -abs_magneticmoment: float | None = None[source]
                                                                                          +abs_magneticmoment: float | None = None[source]
                                                                                          -alpha: float | None = None[source]
                                                                                          +alpha: float | None = None[source]
                                                                                          -atom_coords: list[list[float]] | None = None[source]
                                                                                          +atom_coords: list[list[float]] | None = None[source]
                                                                                          -atom_coords_final: list[list[float]] | None = None[source]
                                                                                          +atom_coords_final: list[list[float]] | None = None[source]
                                                                                          -atom_coords_initial: list[list[float]] | None = None[source]
                                                                                          +atom_coords_initial: list[list[float]] | None = None[source]
                                                                                          -atom_elements: list | None = None[source]
                                                                                          +atom_elements: list | None = None[source]
                                                                                          -atom_elements_int: list | None = None[source]
                                                                                          +atom_elements_int: list | None = None[source]
                                                                                          -atom_types: list | None = None[source]
                                                                                          +atom_types: list | None = None[source]
                                                                                          -b: float | None = None[source]
                                                                                          +b: float | None = None[source]
                                                                                          -broadening: float | None = None[source]
                                                                                          +broadening: float | None = None[source]
                                                                                          -broadening_type: str | None = None[source]
                                                                                          +broadening_type: str | None = None[source]
                                                                                          -c: float | None = None[source]
                                                                                          +c: float | None = None[source]
                                                                                          -constant_lattice: bool | None = None[source]
                                                                                          +constant_lattice: bool | None = None[source]
                                                                                          -converged: bool | None = None[source]
                                                                                          +converged: bool | None = None[source]
                                                                                          -determine_is_metal() → bool | None[source]
                                                                                          +determine_is_metal() → bool | None[source]

                                                                                          Determine if the system is a metal based on the fillings of homo and lumo.

                                                                                          Returns:
                                                                                          @@ -3090,292 +3085,292 @@

                                                                                          Submodules
                                                                                          -e: float | None = None[source]
                                                                                          +e: float | None = None[source]

                                                                                          -efermi: float | None = None[source]
                                                                                          +efermi: float | None = None[source]
                                                                                          -egap: float | None = None[source]
                                                                                          +egap: float | None = None[source]
                                                                                          -elec_alpha: float | None = None[source]
                                                                                          +elec_alpha: float | None = None[source]
                                                                                          -elec_e: float | None = None[source]
                                                                                          +elec_e: float | None = None[source]
                                                                                          -elec_grad_k: float | None = None[source]
                                                                                          +elec_grad_k: float | None = None[source]
                                                                                          -elec_linmin: float | None = None[source]
                                                                                          +elec_linmin: float | None = None[source]
                                                                                          -elec_nstep: int | None = None[source]
                                                                                          +elec_nstep: int | None = None[source]
                                                                                          -elecmindata: JElSteps | None = None[source]
                                                                                          +elecmindata: JElSteps | None = None[source]
                                                                                          -electronic_output: dict | None = None[source]
                                                                                          +electronic_output: dict | None = None[source]
                                                                                          -emax: float | None = None[source]
                                                                                          +emax: float | None = None[source]
                                                                                          -emin: float | None = None[source]
                                                                                          +emin: float | None = None[source]
                                                                                          -eopt_type: str | None = None[source]
                                                                                          +eopt_type: str | None = None[source]
                                                                                          -etype: str | None = None[source]
                                                                                          +etype: str | None = None[source]
                                                                                          -fftgrid: list[int] | None = None[source]
                                                                                          +fftgrid: list[int] | None = None[source]
                                                                                          -fluid: str | None = None[source]
                                                                                          +fluid: str | None = None[source]
                                                                                          -forces: np.ndarray | None = None[source]
                                                                                          +forces: np.ndarray | None = None[source]
                                                                                          -geom_opt: bool | None = None[source]
                                                                                          +geom_opt: bool | None = None[source]
                                                                                          -geom_opt_type: str | None = None[source]
                                                                                          +geom_opt_type: str | None = None[source]
                                                                                          -grad_k: float | None = None[source]
                                                                                          +grad_k: float | None = None[source]
                                                                                          -has_eigstats: bool = False[source]
                                                                                          +has_eigstats: bool = False[source]
                                                                                          -has_parsable_pseudo: bool = False[source]
                                                                                          +has_parsable_pseudo: bool = False[source]
                                                                                          -has_solvation: bool = False[source]
                                                                                          +has_solvation: bool = False[source]
                                                                                          -homo: float | None = None[source]
                                                                                          +homo: float | None = None[source]
                                                                                          -homo_filling: float | None = None[source]
                                                                                          +homo_filling: float | None = None[source]
                                                                                          -is_bgw: bool = False[source]
                                                                                          +is_bgw: bool = False[source]
                                                                                          -is_gc: bool | None = None[source]
                                                                                          +is_gc: bool | None = None[source]
                                                                                          -is_metal: bool | None = None[source]
                                                                                          +is_metal: bool | None = None[source]
                                                                                          -jsettings_electronic: JMinSettings | None = None[source]
                                                                                          +jsettings_electronic: JMinSettings | None = None[source]
                                                                                          -jsettings_fluid: JMinSettings | None = None[source]
                                                                                          +jsettings_fluid: JMinSettings | None = None[source]
                                                                                          -jsettings_ionic: JMinSettings | None = None[source]
                                                                                          +jsettings_ionic: JMinSettings | None = None[source]
                                                                                          -jsettings_lattice: JMinSettings | None = None[source]
                                                                                          +jsettings_lattice: JMinSettings | None = None[source]
                                                                                          -jstrucs: JOutStructures | None = None[source]
                                                                                          +jstrucs: JOutStructures | None = None[source]
                                                                                          -kgrid: list | None = None[source]
                                                                                          +kgrid: list | None = None[source]
                                                                                          -lattice: np.ndarray | None = None[source]
                                                                                          +lattice: np.ndarray | None = None[source]
                                                                                          -lattice_final: np.ndarray | None = None[source]
                                                                                          +lattice_final: np.ndarray | None = None[source]
                                                                                          -lattice_initial: np.ndarray | None = None[source]
                                                                                          +lattice_initial: np.ndarray | None = None[source]
                                                                                          -linmin: float | None = None[source]
                                                                                          +linmin: float | None = None[source]
                                                                                          -lumo: float | None = None[source]
                                                                                          +lumo: float | None = None[source]
                                                                                          -lumo_filling: float | None = None[source]
                                                                                          +lumo_filling: float | None = None[source]
                                                                                          -mu: float | None = None[source]
                                                                                          +mu: float | None = None[source]
                                                                                          -nat: int | None = None[source]
                                                                                          +nat: int | None = None[source]
                                                                                          -nbands: int | None = None[source]
                                                                                          +nbands: int | None = None[source]
                                                                                          -nspin: int | None = None[source]
                                                                                          +nspin: int | None = None[source]
                                                                                          -nstep: int | None = None[source]
                                                                                          +nstep: int | None = None[source]
                                                                                          -parsable_pseudos: ClassVar[list[str]] = ['GBRV', 'SG15'][source]
                                                                                          +parsable_pseudos: ClassVar[list[str]] = ['GBRV', 'SG15'][source]
                                                                                          -pp_type: str | None = None[source]
                                                                                          +pp_type: str | None = None[source]
                                                                                          -prefix: str | None = None[source]
                                                                                          +prefix: str | None = None[source]
                                                                                          -pwcut: float | None = None[source]
                                                                                          +pwcut: float | None = None[source]
                                                                                          -rhocut: float | None = None[source]
                                                                                          +rhocut: float | None = None[source]
                                                                                          -semicore_electrons: int | None = None[source]
                                                                                          +semicore_electrons: int | None = None[source]
                                                                                          -semicore_electrons_uncharged: int | None = None[source]
                                                                                          +semicore_electrons_uncharged: int | None = None[source]
                                                                                          -spintype: str | None = None[source]
                                                                                          +spintype: str | None = None[source]
                                                                                          -strain: np.ndarray | None = None[source]
                                                                                          +strain: np.ndarray | None = None[source]
                                                                                          -stress: np.ndarray | None = None[source]
                                                                                          +stress: np.ndarray | None = None[source]
                                                                                          -structure: Structure | None = None[source]
                                                                                          +structure: Structure | None = None[source]
                                                                                          -t_s: float | None = None[source]
                                                                                          +t_s: float | None = None[source]
                                                                                          -to_dict() → dict[source]
                                                                                          +to_dict() → dict[source]

                                                                                          Convert dataclass to dictionary representation.

                                                                                          Returns:
                                                                                          @@ -3389,47 +3384,47 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment: float | None = None[source]
                                                                                          +tot_magneticmoment: float | None = None[source]

                                                                                          -total_electrons: float | None = None[source]
                                                                                          +total_electrons: float | None = None[source]
                                                                                          -total_electrons_uncharged: int | None = None[source]
                                                                                          +total_electrons_uncharged: int | None = None[source]
                                                                                          -trajectory: Trajectory | None = None[source]
                                                                                          +trajectory: Trajectory | None = None[source]
                                                                                          -truncation_radius: float | None = None[source]
                                                                                          +truncation_radius: float | None = None[source]
                                                                                          -truncation_type: str | None = None[source]
                                                                                          +truncation_type: str | None = None[source]
                                                                                          -valence_electrons: float | None = None[source]
                                                                                          +valence_electrons: float | None = None[source]
                                                                                          -valence_electrons_uncharged: int | None = None[source]
                                                                                          +valence_electrons_uncharged: int | None = None[source]
                                                                                          -write() → None[source]
                                                                                          +write() → None[source]

                                                                                          Return an error.

                                                                                          Raises:
                                                                                          @@ -3440,14 +3435,14 @@

                                                                                          Submodules
                                                                                          -xc_func: str | None = None[source]
                                                                                          +xc_func: str | None = None[source]

                                                                                          -get_pseudo_read_section_bounds(text: list[str]) → list[list[int]][source]
                                                                                          +get_pseudo_read_section_bounds(text: list[str]) → list[list[int]][source]

                                                                                          Get the boundary line numbers for the pseudopotential read section.

                                                                                          Parameters:
                                                                                          @@ -3469,14 +3464,14 @@

                                                                                          Submodules
                                                                                          -class JElStep(opt_type: str | None = None, etype: str | None = None, nstep: int | None = None, e: float | None = None, grad_k: float | None = None, alpha: float | None = None, linmin: float | None = None, t_s: float | None = None, mu: float | None = None, nelectrons: float | None = None, abs_magneticmoment: float | None = None, tot_magneticmoment: float | None = None, subspacerotationadjust: float | None = None, converged: bool = False, converged_reason: str | None = None)[source]
                                                                                          +class JElStep(opt_type: str | None = None, etype: str | None = None, nstep: int | None = None, e: float | None = None, grad_k: float | None = None, alpha: float | None = None, linmin: float | None = None, t_s: float | None = None, mu: float | None = None, nelectrons: float | None = None, abs_magneticmoment: float | None = None, tot_magneticmoment: float | None = None, subspacerotationadjust: float | None = None, converged: bool = False, converged_reason: str | None = None)[source]

                                                                                          Bases: object

                                                                                          Electronic minimization data for a single SCF step.

                                                                                          Class object for storing logged electronic minimization data for a single SCF step.

                                                                                          -opt_type[source]
                                                                                          +opt_type[source]

                                                                                          The type of electronic minimization step (almost always ElecMinimize).

                                                                                          @@ -3488,7 +3483,7 @@

                                                                                          Submodules
                                                                                          -etype[source]
                                                                                          +etype[source]

                                                                                          The type of energy component (G, F, or Etot).

                                                                                          Type:
                                                                                          @@ -3499,7 +3494,7 @@

                                                                                          Submodules
                                                                                          -nstep[source]
                                                                                          +nstep[source]

                                                                                          The SCF step number.

                                                                                          Type:
                                                                                          @@ -3510,7 +3505,7 @@

                                                                                          Submodules
                                                                                          -e[source]
                                                                                          +e[source]

                                                                                          The total electronic energy in eV.

                                                                                          Type:
                                                                                          @@ -3521,7 +3516,7 @@

                                                                                          Submodules
                                                                                          -grad_k[source]
                                                                                          +grad_k[source]

                                                                                          The gradient of the Kohn-Sham energy (along the line minimization direction).

                                                                                          @@ -3533,7 +3528,7 @@

                                                                                          Submodules
                                                                                          -alpha[source]
                                                                                          +alpha[source]

                                                                                          The step length.

                                                                                          Type:
                                                                                          @@ -3544,7 +3539,7 @@

                                                                                          Submodules
                                                                                          -linmin[source]
                                                                                          +linmin[source]

                                                                                          Normalized line minimization direction / energy gradient projection (-1 for perfectly opposite, 1 for perfectly aligned).

                                                                                          @@ -3556,7 +3551,7 @@

                                                                                          Submodules
                                                                                          -t_s[source]
                                                                                          +t_s[source]

                                                                                          Time elapsed from beginning of JDFTx calculation.

                                                                                          Type:
                                                                                          @@ -3567,7 +3562,7 @@

                                                                                          Submodules
                                                                                          -mu[source]
                                                                                          +mu[source]

                                                                                          The chemical potential in eV.

                                                                                          Type:
                                                                                          @@ -3578,7 +3573,7 @@

                                                                                          Submodules
                                                                                          -nelectrons[source]
                                                                                          +nelectrons[source]

                                                                                          The number of electrons.

                                                                                          Type:
                                                                                          @@ -3589,7 +3584,7 @@

                                                                                          Submodules
                                                                                          -abs_magneticmoment[source]
                                                                                          +abs_magneticmoment[source]

                                                                                          The absolute magnetic moment.

                                                                                          Type:
                                                                                          @@ -3600,7 +3595,7 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment[source]
                                                                                          +tot_magneticmoment[source]

                                                                                          The total magnetic moment.

                                                                                          Type:
                                                                                          @@ -3611,7 +3606,7 @@

                                                                                          Submodules
                                                                                          -subspacerotationadjust[source]
                                                                                          +subspacerotationadjust[source]

                                                                                          The subspace rotation adjustment factor.

                                                                                          Type:
                                                                                          @@ -3622,77 +3617,77 @@

                                                                                          Submodules
                                                                                          -abs_magneticmoment: float | None = None[source]
                                                                                          +abs_magneticmoment: float | None = None[source]

                                                                                          -alpha: float | None = None[source]
                                                                                          +alpha: float | None = None[source]
                                                                                          -converged: bool = False[source]
                                                                                          +converged: bool = False[source]
                                                                                          -converged_reason: str | None = None[source]
                                                                                          +converged_reason: str | None = None[source]
                                                                                          -e: float | None = None[source]
                                                                                          +e: float | None = None[source]
                                                                                          -etype: str | None = None[source]
                                                                                          +etype: str | None = None[source]
                                                                                          -grad_k: float | None = None[source]
                                                                                          +grad_k: float | None = None[source]
                                                                                          -linmin: float | None = None[source]
                                                                                          +linmin: float | None = None[source]
                                                                                          -mu: float | None = None[source]
                                                                                          +mu: float | None = None[source]
                                                                                          -nelectrons: float | None = None[source]
                                                                                          +nelectrons: float | None = None[source]
                                                                                          -nstep: int | None = None[source]
                                                                                          +nstep: int | None = None[source]
                                                                                          -opt_type: str | None = None[source]
                                                                                          +opt_type: str | None = None[source]
                                                                                          -subspacerotationadjust: float | None = None[source]
                                                                                          +subspacerotationadjust: float | None = None[source]
                                                                                          -t_s: float | None = None[source]
                                                                                          +t_s: float | None = None[source]
                                                                                          -to_dict() → dict[source]
                                                                                          +to_dict() → dict[source]

                                                                                          Return dictionary representation of JElStep object.

                                                                                          Returns:
                                                                                          @@ -3706,21 +3701,21 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment: float | None = None[source]
                                                                                          +tot_magneticmoment: float | None = None[source]

                                                                                          -class JElSteps(opt_type: str | None = None, etype: str | None = None, iter_flag: str | None = None, converged: bool | None = None, converged_reason: str | None = None, slices: list[~pymatgen.io.jdftx.jelstep.JElStep] = <factory>)[source]
                                                                                          +class JElSteps(opt_type: str | None = None, etype: str | None = None, iter_flag: str | None = None, converged: bool | None = None, converged_reason: str | None = None, slices: list[~pymatgen.io.jdftx.jelstep.JElStep] = <factory>)[source]

                                                                                          Bases: object

                                                                                          Class object for series of SCF steps.

                                                                                          Class object for collecting and storing a series of SCF steps done between geometric optimization steps.

                                                                                          -opt_type[source]
                                                                                          +opt_type[source]

                                                                                          The type of electronic minimization step.

                                                                                          Type:
                                                                                          @@ -3731,7 +3726,7 @@

                                                                                          Submodules
                                                                                          -etype[source]
                                                                                          +etype[source]

                                                                                          The type of energy component.

                                                                                          Type:
                                                                                          @@ -3742,7 +3737,7 @@

                                                                                          Submodules
                                                                                          -iter_flag[source]
                                                                                          +iter_flag[source]

                                                                                          The flag that indicates the start of a log message for a JDFTx optimization step.

                                                                                          Type:
                                                                                          @@ -3753,7 +3748,7 @@

                                                                                          Submodules
                                                                                          -converged[source]
                                                                                          +converged[source]

                                                                                          True if the SCF steps converged.

                                                                                          Type:
                                                                                          @@ -3764,7 +3759,7 @@

                                                                                          Submodules
                                                                                          -converged_reason[source]
                                                                                          +converged_reason[source]

                                                                                          The reason for convergence.

                                                                                          Type:
                                                                                          @@ -3775,7 +3770,7 @@

                                                                                          Submodules
                                                                                          -slices[source]
                                                                                          +slices[source]

                                                                                          A list of JElStep objects.

                                                                                          Type:
                                                                                          @@ -3786,7 +3781,7 @@

                                                                                          Submodules
                                                                                          -e[source]
                                                                                          +e[source]

                                                                                          The total electronic energy in eV.

                                                                                          Type:
                                                                                          @@ -3797,7 +3792,7 @@

                                                                                          Submodules
                                                                                          -grad_k[source]
                                                                                          +grad_k[source]

                                                                                          The gradient of the Kohn-Sham energy (along the line minimization direction).

                                                                                          @@ -3809,7 +3804,7 @@

                                                                                          Submodules
                                                                                          -alpha[source]
                                                                                          +alpha[source]

                                                                                          The step length.

                                                                                          Type:
                                                                                          @@ -3820,7 +3815,7 @@

                                                                                          Submodules
                                                                                          -linmin[source]
                                                                                          +linmin[source]

                                                                                          Normalized line minimization direction / energy gradient projection (-1 for perfectly opposite, 1 for perfectly aligned).

                                                                                          @@ -3832,7 +3827,7 @@

                                                                                          Submodules
                                                                                          -t_s[source]
                                                                                          +t_s[source]

                                                                                          Time elapsed from beginning of JDFTx calculation.

                                                                                          Type:
                                                                                          @@ -3843,7 +3838,7 @@

                                                                                          Submodules
                                                                                          -mu[source]
                                                                                          +mu[source]

                                                                                          The chemical potential in eV.

                                                                                          Type:
                                                                                          @@ -3854,7 +3849,7 @@

                                                                                          Submodules
                                                                                          -nelectrons[source]
                                                                                          +nelectrons[source]

                                                                                          The number of electrons.

                                                                                          Type:
                                                                                          @@ -3865,7 +3860,7 @@

                                                                                          Submodules
                                                                                          -abs_magneticmoment[source]
                                                                                          +abs_magneticmoment[source]

                                                                                          The absolute magnetic moment.

                                                                                          Type:
                                                                                          @@ -3876,7 +3871,7 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment[source]
                                                                                          +tot_magneticmoment[source]

                                                                                          The total magnetic moment.

                                                                                          Type:
                                                                                          @@ -3887,7 +3882,7 @@

                                                                                          Submodules
                                                                                          -subspacerotationadjust[source]
                                                                                          +subspacerotationadjust[source]

                                                                                          The subspace rotation adjustment factor.

                                                                                          Type:
                                                                                          @@ -3898,7 +3893,7 @@

                                                                                          Submodules
                                                                                          -nstep[source]
                                                                                          +nstep[source]

                                                                                          The SCF step number.

                                                                                          Type:
                                                                                          @@ -3909,87 +3904,87 @@

                                                                                          Submodules
                                                                                          -abs_magneticmoment: float | None = None[source]
                                                                                          +abs_magneticmoment: float | None = None[source]

                                                                                          -alpha: float | None = None[source]
                                                                                          +alpha: float | None = None[source]
                                                                                          -converged: bool | None = None[source]
                                                                                          +converged: bool | None = None[source]
                                                                                          -converged_reason: str | None = None[source]
                                                                                          +converged_reason: str | None = None[source]
                                                                                          -e: float | None = None[source]
                                                                                          +e: float | None = None[source]
                                                                                          -etype: str | None = None[source]
                                                                                          +etype: str | None = None[source]
                                                                                          -grad_k: float | None = None[source]
                                                                                          +grad_k: float | None = None[source]
                                                                                          -iter_flag: str | None = None[source]
                                                                                          +iter_flag: str | None = None[source]
                                                                                          -linmin: float | None = None[source]
                                                                                          +linmin: float | None = None[source]
                                                                                          -mu: float | None = None[source]
                                                                                          +mu: float | None = None[source]
                                                                                          -nelectrons: float | None = None[source]
                                                                                          +nelectrons: float | None = None[source]
                                                                                          -nstep: int | None = None[source]
                                                                                          +nstep: int | None = None[source]
                                                                                          -opt_type: str | None = None[source]
                                                                                          +opt_type: str | None = None[source]
                                                                                          -slices: list[JElStep][source]
                                                                                          +slices: list[JElStep][source]
                                                                                          -subspacerotationadjust: float | None = None[source]
                                                                                          +subspacerotationadjust: float | None = None[source]
                                                                                          -t_s: float | None = None[source]
                                                                                          +t_s: float | None = None[source]
                                                                                          -to_dict() → dict[str, Any][source]
                                                                                          +to_dict() → dict[str, Any][source]

                                                                                          Return dictionary representation of JElSteps object.

                                                                                          Returns:
                                                                                          @@ -4003,7 +3998,7 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment: float | None = None[source]
                                                                                          +tot_magneticmoment: float | None = None[source]

                                                                                          @@ -4018,7 +4013,7 @@

                                                                                          Submodules
                                                                                          -class JMinSettings(params: dict[str, Any] | None = None)[source]
                                                                                          +class JMinSettings(params: dict[str, Any] | None = None)[source]

                                                                                          Bases: object

                                                                                          Store generic minimization settings read from a JDFTx out file.

                                                                                          Store generic minimization settings read from a JDFTx out file.

                                                                                          @@ -4030,14 +4025,14 @@

                                                                                          Submodules
                                                                                          -params: dict[str, Any] | None = None[source]
                                                                                          +params: dict[str, Any] | None = None[source]

                                                                                          -class JMinSettingsElectronic(params: dict[str, Any] | None = None)[source]
                                                                                          +class JMinSettingsElectronic(params: dict[str, Any] | None = None)[source]

                                                                                          Bases: JMinSettings

                                                                                          JMInSettings mutant for electronic minimization settings.

                                                                                          A class for storing electronic minimization settings read from a JDFTx out file.

                                                                                          @@ -4049,14 +4044,14 @@

                                                                                          Submodules
                                                                                          -start_flag: str = 'electronic-minimize'[source]
                                                                                          +start_flag: str = 'electronic-minimize'[source]

                                                                                          -class JMinSettingsFluid(params: dict[str, Any] | None = None)[source]
                                                                                          +class JMinSettingsFluid(params: dict[str, Any] | None = None)[source]

                                                                                          Bases: JMinSettings

                                                                                          JMInSettings mutant for fluid minimization settings.

                                                                                          A class for storing fluid minimization settings read from a JDFTx out file.

                                                                                          @@ -4068,14 +4063,14 @@

                                                                                          Submodules
                                                                                          -start_flag: str = 'fluid-minimize'[source]
                                                                                          +start_flag: str = 'fluid-minimize'[source]

                                                                                          -class JMinSettingsIonic(params: dict[str, Any] | None = None)[source]
                                                                                          +class JMinSettingsIonic(params: dict[str, Any] | None = None)[source]

                                                                                          Bases: JMinSettings

                                                                                          JMInSettings mutant for ionic minimization settings.

                                                                                          A class for storing ionic minimization settings read from a JDFTx out file.

                                                                                          @@ -4087,14 +4082,14 @@

                                                                                          Submodules
                                                                                          -start_flag: str = 'ionic-minimize'[source]
                                                                                          +start_flag: str = 'ionic-minimize'[source]

                                                                                          -class JMinSettingsLattice(params: dict[str, Any] | None = None)[source]
                                                                                          +class JMinSettingsLattice(params: dict[str, Any] | None = None)[source]

                                                                                          Bases: JMinSettings

                                                                                          JMInSettings mutant for lattice minimization settings.

                                                                                          A class for storing lattice minimization settings read from a JDFTx out file.

                                                                                          @@ -4106,7 +4101,7 @@

                                                                                          Submodules
                                                                                          -start_flag: str = 'lattice-minimize'[source]
                                                                                          +start_flag: str = 'lattice-minimize'[source]

                                                                                          @@ -4118,7 +4113,7 @@

                                                                                          Submodules
                                                                                          -class JOutStructure(lattice: ndarray, species: list[str], coords: list[ndarray], site_properties: dict[str, list], **kwargs)[source]
                                                                                          +class JOutStructure(lattice: ndarray, species: list[str], coords: list[ndarray], site_properties: dict[str, list], **kwargs)[source]

                                                                                          Bases: Structure

                                                                                          Class object for storing a single JDFTx optimization step.

                                                                                          A mutant of the pymatgen Structure class for flexibility in holding JDFTx @@ -4130,7 +4125,7 @@

                                                                                          Submodules
                                                                                          -opt_type[source]
                                                                                          +opt_type[source]

                                                                                          The type of optimization step.

                                                                                          Type:
                                                                                          @@ -4141,7 +4136,7 @@

                                                                                          Submodules
                                                                                          -etype[source]
                                                                                          +etype[source]

                                                                                          The type of energy from the electronic minimization data.

                                                                                          Type:
                                                                                          @@ -4152,7 +4147,7 @@

                                                                                          Submodules
                                                                                          -eopt_type[source]
                                                                                          +eopt_type[source]

                                                                                          The type of electronic minimization step.

                                                                                          Type:
                                                                                          @@ -4163,7 +4158,7 @@

                                                                                          Submodules
                                                                                          -emin_flag[source]
                                                                                          +emin_flag[source]

                                                                                          The flag that indicates the start of a log message for a JDFTx optimization step.

                                                                                          Type:
                                                                                          @@ -4174,7 +4169,7 @@

                                                                                          Submodules
                                                                                          -ecomponents[source]
                                                                                          +ecomponents[source]

                                                                                          The energy components of the system.

                                                                                          Type:
                                                                                          @@ -4185,7 +4180,7 @@

                                                                                          Submodules
                                                                                          -elecmindata[source]
                                                                                          +elecmindata[source]

                                                                                          The electronic minimization data.

                                                                                          Type:
                                                                                          @@ -4196,7 +4191,7 @@

                                                                                          Submodules
                                                                                          -stress[source]
                                                                                          +stress[source]

                                                                                          The stress tensor.

                                                                                          Type:
                                                                                          @@ -4207,7 +4202,7 @@

                                                                                          Submodules
                                                                                          -strain[source]
                                                                                          +strain[source]

                                                                                          The strain tensor.

                                                                                          Type:
                                                                                          @@ -4218,7 +4213,7 @@

                                                                                          Submodules
                                                                                          -nstep[source]
                                                                                          +nstep[source]

                                                                                          The most recent step number.

                                                                                          Type:
                                                                                          @@ -4229,7 +4224,7 @@

                                                                                          Submodules
                                                                                          -e[source]
                                                                                          +e[source]

                                                                                          The total energy of the system.

                                                                                          Type:
                                                                                          @@ -4240,7 +4235,7 @@

                                                                                          Submodules
                                                                                          -grad_k[source]
                                                                                          +grad_k[source]

                                                                                          The gradient of the electronic density along the most recent line minimization.

                                                                                          Type:
                                                                                          @@ -4251,7 +4246,7 @@

                                                                                          Submodules
                                                                                          -alpha[source]
                                                                                          +alpha[source]

                                                                                          The step size of the most recent SCF step along the line minimization.

                                                                                          Type:
                                                                                          @@ -4262,7 +4257,7 @@

                                                                                          Submodules
                                                                                          -linmin[source]
                                                                                          +linmin[source]

                                                                                          The normalized alignment projection of the electronic energy gradient to the line minimization direction.

                                                                                          @@ -4274,7 +4269,7 @@

                                                                                          Submodules
                                                                                          -t_s[source]
                                                                                          +t_s[source]

                                                                                          The time in seconds for the optimization step.

                                                                                          Type:
                                                                                          @@ -4285,7 +4280,7 @@

                                                                                          Submodules
                                                                                          -geom_converged[source]
                                                                                          +geom_converged[source]

                                                                                          Whether the geometry optimization has converged.

                                                                                          Type:
                                                                                          @@ -4296,7 +4291,7 @@

                                                                                          Submodules
                                                                                          -geom_converged_reason[source]
                                                                                          +geom_converged_reason[source]

                                                                                          The reason for geometry optimization convergence.

                                                                                          Type:
                                                                                          @@ -4307,7 +4302,7 @@

                                                                                          Submodules
                                                                                          -line_types[source]
                                                                                          +line_types[source]

                                                                                          The types of lines in a JDFTx out file.

                                                                                          Type:
                                                                                          @@ -4318,7 +4313,7 @@

                                                                                          Submodules
                                                                                          -selective_dynamics[source]
                                                                                          +selective_dynamics[source]

                                                                                          The selective dynamics flags for the atoms in the system.

                                                                                          Type:
                                                                                          @@ -4329,7 +4324,7 @@

                                                                                          Submodules
                                                                                          -mu[source]
                                                                                          +mu[source]

                                                                                          The chemical potential (Fermi level) in eV.

                                                                                          Type:
                                                                                          @@ -4340,7 +4335,7 @@

                                                                                          Submodules
                                                                                          -nelectrons[source]
                                                                                          +nelectrons[source]

                                                                                          The total number of electrons in the electron density.

                                                                                          Type:
                                                                                          @@ -4351,7 +4346,7 @@

                                                                                          Submodules
                                                                                          -abs_magneticmoment[source]
                                                                                          +abs_magneticmoment[source]

                                                                                          The absolute magnetic moment of the electron density.

                                                                                          Type:
                                                                                          @@ -4362,7 +4357,7 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment[source]
                                                                                          +tot_magneticmoment[source]

                                                                                          The total magnetic moment of the electron density.

                                                                                          Type:
                                                                                          @@ -4373,7 +4368,7 @@

                                                                                          Submodules
                                                                                          -elec_nstep[source]
                                                                                          +elec_nstep[source]

                                                                                          The most recent electronic step number.

                                                                                          Type:
                                                                                          @@ -4384,7 +4379,7 @@

                                                                                          Submodules
                                                                                          -elec_e[source]
                                                                                          +elec_e[source]

                                                                                          The most recent electronic energy.

                                                                                          Type:
                                                                                          @@ -4395,7 +4390,7 @@

                                                                                          Submodules
                                                                                          -elec_grad_k[source]
                                                                                          +elec_grad_k[source]

                                                                                          The most recent electronic grad_k.

                                                                                          Type:
                                                                                          @@ -4406,7 +4401,7 @@

                                                                                          Submodules
                                                                                          -elec_alpha[source]
                                                                                          +elec_alpha[source]

                                                                                          The most recent electronic alpha.

                                                                                          Type:
                                                                                          @@ -4417,7 +4412,7 @@

                                                                                          Submodules
                                                                                          -elec_linmin[source]
                                                                                          +elec_linmin[source]

                                                                                          The most recent electronic linmin.

                                                                                          Type:
                                                                                          @@ -4428,7 +4423,7 @@

                                                                                          Submodules
                                                                                          -structure[source]
                                                                                          +structure[source]

                                                                                          The Structure object of the system. (helpful for uses where the JOutStructure metadata causes issues)

                                                                                          @@ -4484,17 +4479,17 @@

                                                                                          Submodules
                                                                                          -abs_magneticmoment: float | None = None[source]
                                                                                          +abs_magneticmoment: float | None = None[source]

                                                                                          -alpha: float | None = None[source]
                                                                                          +alpha: float | None = None[source]
                                                                                          -property charges: ndarray | None[source]
                                                                                          +property charges: ndarray | None[source]

                                                                                          Return the Lowdin charges.

                                                                                          Returns:
                                                                                          @@ -4508,92 +4503,92 @@

                                                                                          Submodules
                                                                                          -e: float | None = None[source]
                                                                                          +e: float | None = None[source]

                                                                                          -ecomponents: dict | None = None[source]
                                                                                          +ecomponents: dict | None = None[source]
                                                                                          -elec_alpha: float | None = None[source]
                                                                                          +elec_alpha: float | None = None[source]
                                                                                          -elec_e: float | None = None[source]
                                                                                          +elec_e: float | None = None[source]
                                                                                          -elec_grad_k: float | None = None[source]
                                                                                          +elec_grad_k: float | None = None[source]
                                                                                          -elec_linmin: float | None = None[source]
                                                                                          +elec_linmin: float | None = None[source]
                                                                                          -elec_nstep: int | None = None[source]
                                                                                          +elec_nstep: int | None = None[source]
                                                                                          -elecmindata: JElSteps | None = None[source]
                                                                                          +elecmindata: JElSteps | None = None[source]
                                                                                          -emin_flag: str | None = None[source]
                                                                                          +emin_flag: str | None = None[source]
                                                                                          -eopt_type: str | None = None[source]
                                                                                          +eopt_type: str | None = None[source]
                                                                                          -etype: str | None = None[source]
                                                                                          +etype: str | None = None[source]
                                                                                          -forces: np.ndarray | None = None[source]
                                                                                          +forces: np.ndarray | None = None[source]
                                                                                          -geom_converged: bool = False[source]
                                                                                          +geom_converged: bool = False[source]
                                                                                          -geom_converged_reason: str | None = None[source]
                                                                                          +geom_converged_reason: str | None = None[source]
                                                                                          -grad_k: float | None = None[source]
                                                                                          +grad_k: float | None = None[source]
                                                                                          -line_types: ClassVar[list[str]] = ['emin', 'lattice', 'strain', 'stress', 'posns', 'forces', 'ecomp', 'lowdin', 'opt'][source]
                                                                                          +line_types: ClassVar[list[str]] = ['emin', 'lattice', 'strain', 'stress', 'posns', 'forces', 'ecomp', 'lowdin', 'opt'][source]
                                                                                          -linmin: float | None = None[source]
                                                                                          +linmin: float | None = None[source]
                                                                                          -property magnetic_moments: ndarray | None[source]
                                                                                          +property magnetic_moments: ndarray | None[source]

                                                                                          Return the magnetic moments.

                                                                                          Returns:
                                                                                          @@ -4607,52 +4602,52 @@

                                                                                          Submodules
                                                                                          -mu: float | None = None[source]
                                                                                          +mu: float | None = None[source]

                                                                                          -nelectrons: float | None = None[source]
                                                                                          +nelectrons: float | None = None[source]
                                                                                          -nstep: int | None = None[source]
                                                                                          +nstep: int | None = None[source]
                                                                                          -opt_type: str | None = None[source]
                                                                                          +opt_type: str | None = None[source]
                                                                                          -selective_dynamics: list[int] | None = None[source]
                                                                                          +selective_dynamics: list[int] | None = None[source]
                                                                                          -strain: np.ndarray | None = None[source]
                                                                                          +strain: np.ndarray | None = None[source]
                                                                                          -stress: np.ndarray | None = None[source]
                                                                                          +stress: np.ndarray | None = None[source]
                                                                                          -structure: Structure | None = None[source]
                                                                                          +structure: Structure | None = None[source]
                                                                                          -t_s: float | None = None[source]
                                                                                          +t_s: float | None = None[source]
                                                                                          -to_dict() → dict[source]
                                                                                          +to_dict() → dict[source]

                                                                                          Convert the JOutStructure object to a dictionary.

                                                                                          Returns:
                                                                                          @@ -4666,7 +4661,7 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment: float | None = None[source]
                                                                                          +tot_magneticmoment: float | None = None[source]

                                                                                          @@ -4679,13 +4674,13 @@

                                                                                          Submodules
                                                                                          -class JOutStructures(opt_type: str | None = None, geom_converged: bool = False, geom_converged_reason: str | None = None, elec_converged: bool = False, elec_converged_reason: str | None = None, _t_s: float | None = None, slices: list[JOutStructure] = <factory>, eopt_type: str | None = None, etype: str | None = None, emin_flag: str | None = None, ecomponents: list[str] | None = None, elecmindata: JElSteps = None, stress: np.ndarray | None = None, strain: np.ndarray | None = None, forces: np.ndarray | None = None, nstep: int | None = None, e: float | None = None, grad_k: float | None = None, alpha: float | None = None, linmin: float | None = None, nelectrons: float | None = None, abs_magneticmoment: float | None = None, tot_magneticmoment: float | None = None, mu: float | None = None, elec_nstep: int | None = None, elec_e: float | None = None, elec_grad_k: float | None = None, elec_alpha: float | None = None, elec_linmin: float | None = None, charges: np.ndarray[float] | None = None, magnetic_moments: np.ndarray[float] | None = None, selective_dynamics: list[int] | None = None, structure: Structure | None = None)[source]
                                                                                          +class JOutStructures(opt_type: str | None = None, geom_converged: bool = False, geom_converged_reason: str | None = None, elec_converged: bool = False, elec_converged_reason: str | None = None, _t_s: float | None = None, slices: list[JOutStructure] = <factory>, eopt_type: str | None = None, etype: str | None = None, emin_flag: str | None = None, ecomponents: list[str] | None = None, elecmindata: JElSteps = None, stress: np.ndarray | None = None, strain: np.ndarray | None = None, forces: np.ndarray | None = None, nstep: int | None = None, e: float | None = None, grad_k: float | None = None, alpha: float | None = None, linmin: float | None = None, nelectrons: float | None = None, abs_magneticmoment: float | None = None, tot_magneticmoment: float | None = None, mu: float | None = None, elec_nstep: int | None = None, elec_e: float | None = None, elec_grad_k: float | None = None, elec_alpha: float | None = None, elec_linmin: float | None = None, charges: np.ndarray[float] | None = None, magnetic_moments: np.ndarray[float] | None = None, selective_dynamics: list[int] | None = None, structure: Structure | None = None)[source]

                                                                                          Bases: object

                                                                                          Class for storing a series of JStructure objects.

                                                                                          A class for storing a series of JStructure objects.

                                                                                          -out_slice_start_flag[source]
                                                                                          +out_slice_start_flag[source]

                                                                                          The string that marks the beginning of the portion of an out file slice that contains data for a JOutStructures object.

                                                                                          @@ -4697,7 +4692,7 @@

                                                                                          Submodules
                                                                                          -opt_type[source]
                                                                                          +opt_type[source]

                                                                                          The type of optimization performed on the structures in the JOutStructures object.

                                                                                          Type:
                                                                                          @@ -4708,7 +4703,7 @@

                                                                                          Submodules
                                                                                          -geom_converged[source]
                                                                                          +geom_converged[source]

                                                                                          Whether the geometry of the last structure in the list has converged.

                                                                                          Type:
                                                                                          @@ -4719,7 +4714,7 @@

                                                                                          Submodules
                                                                                          -geom_converged_reason[source]
                                                                                          +geom_converged_reason[source]

                                                                                          The reason the geometry of the last structure in the list has converged.

                                                                                          Type:
                                                                                          @@ -4730,7 +4725,7 @@

                                                                                          Submodules
                                                                                          -elec_converged[source]
                                                                                          +elec_converged[source]

                                                                                          Whether the electronic density of the last structure in the list has converged.

                                                                                          Type:
                                                                                          @@ -4741,7 +4736,7 @@

                                                                                          Submodules
                                                                                          -elec_converged_reason[source]
                                                                                          +elec_converged_reason[source]

                                                                                          The reason the electronic density of the last structure in the list has converged.

                                                                                          @@ -4753,7 +4748,7 @@

                                                                                          Submodules
                                                                                          -slices[source]
                                                                                          +slices[source]

                                                                                          A list of JOutStructure objects.

                                                                                          Type:
                                                                                          @@ -4764,7 +4759,7 @@

                                                                                          Submodules
                                                                                          -eopt_type[source]
                                                                                          +eopt_type[source]

                                                                                          The type of electronic optimization performed on the last structure in the list.

                                                                                          Type:
                                                                                          @@ -4775,7 +4770,7 @@

                                                                                          Submodules
                                                                                          -etype[source]
                                                                                          +etype[source]

                                                                                          String representation of total energy-type of system. Commonly “G”

                                                                                          Type:
                                                                                          @@ -4796,7 +4791,7 @@

                                                                                          Submodules
                                                                                          -emin_flag[source]
                                                                                          +emin_flag[source]

                                                                                          The flag for the electronic minimization.

                                                                                          Type:
                                                                                          @@ -4807,7 +4802,7 @@

                                                                                          Submodules
                                                                                          -ecomponents[source]
                                                                                          +ecomponents[source]

                                                                                          The components of the electronic minimization.

                                                                                          Type:
                                                                                          @@ -4818,7 +4813,7 @@

                                                                                          Submodules
                                                                                          -elecmindata[source]
                                                                                          +elecmindata[source]

                                                                                          The electronic minimization data.

                                                                                          Type:
                                                                                          @@ -4829,7 +4824,7 @@

                                                                                          Submodules
                                                                                          -stress[source]
                                                                                          +stress[source]

                                                                                          The stress tensor.

                                                                                          Type:
                                                                                          @@ -4840,7 +4835,7 @@

                                                                                          Submodules
                                                                                          -strain[source]
                                                                                          +strain[source]

                                                                                          The strain tensor.

                                                                                          Type:
                                                                                          @@ -4851,7 +4846,7 @@

                                                                                          Submodules
                                                                                          -nstep[source]
                                                                                          +nstep[source]

                                                                                          The number of steps in the optimization.

                                                                                          Type:
                                                                                          @@ -4862,7 +4857,7 @@

                                                                                          Submodules
                                                                                          -e[source]
                                                                                          +e[source]

                                                                                          The total energy.

                                                                                          Type:
                                                                                          @@ -4873,7 +4868,7 @@

                                                                                          Submodules
                                                                                          -grad_k[source]
                                                                                          +grad_k[source]

                                                                                          The final norm of the preconditioned gradient for geometric optimization of the most recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). (written as “|grad|_K” in JDFTx output).

                                                                                          @@ -4886,7 +4881,7 @@

                                                                                          Submodules
                                                                                          -alpha[source]
                                                                                          +alpha[source]

                                                                                          The step size of the final geometric step in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -4897,7 +4892,7 @@

                                                                                          Submodules
                                                                                          -linmin[source]
                                                                                          +linmin[source]

                                                                                          The final normalized projection of the geometric step direction onto the gradient for the most recent JDFTx call.

                                                                                          @@ -4909,7 +4904,7 @@

                                                                                          Submodules
                                                                                          -abs_magneticmoment[source]
                                                                                          +abs_magneticmoment[source]

                                                                                          The absolute magnetic moment of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -4920,7 +4915,7 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment[source]
                                                                                          +tot_magneticmoment[source]

                                                                                          The total magnetic moment of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -4931,7 +4926,7 @@

                                                                                          Submodules
                                                                                          -mu[source]
                                                                                          +mu[source]

                                                                                          The Fermi energy of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -4942,7 +4937,7 @@

                                                                                          Submodules
                                                                                          -elec_e[source]
                                                                                          +elec_e[source]

                                                                                          The final energy of the most recent electronic optimization step.

                                                                                          Type:
                                                                                          @@ -4953,7 +4948,7 @@

                                                                                          Submodules
                                                                                          -elec_nstep[source]
                                                                                          +elec_nstep[source]

                                                                                          The number of electronic optimization steps in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -4964,7 +4959,7 @@

                                                                                          Submodules
                                                                                          -elec_grad_k[source]
                                                                                          +elec_grad_k[source]

                                                                                          The final norm of the preconditioned gradient for electronic optimization of the most recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). (written as “|grad|_K” in JDFTx output).

                                                                                          @@ -4977,7 +4972,7 @@

                                                                                          Submodules
                                                                                          -elec_alpha[source]
                                                                                          +elec_alpha[source]

                                                                                          The step size of the final electronic step in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -4988,7 +4983,7 @@

                                                                                          Submodules
                                                                                          -elec_linmin[source]
                                                                                          +elec_linmin[source]

                                                                                          The final normalized projection of the electronic step direction onto the gradient for the most recent JDFTx call.

                                                                                          @@ -5000,7 +4995,7 @@

                                                                                          Submodules
                                                                                          -charges[source]
                                                                                          +charges[source]

                                                                                          The most recent Lowdin-charges.

                                                                                          Type:
                                                                                          @@ -5011,7 +5006,7 @@

                                                                                          Submodules
                                                                                          -magnetic_moments[source]
                                                                                          +magnetic_moments[source]

                                                                                          The most recent Lowdin-magnetic moments.

                                                                                          Type:
                                                                                          @@ -5022,7 +5017,7 @@

                                                                                          Submodules
                                                                                          -selective_dynamics[source]
                                                                                          +selective_dynamics[source]

                                                                                          The selective dynamics flags for the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5033,7 +5028,7 @@

                                                                                          Submodules
                                                                                          -structure[source]
                                                                                          +structure[source]

                                                                                          Cleaned pymatgen Structure object of final JOutStructure

                                                                                          Type:
                                                                                          @@ -5044,167 +5039,167 @@

                                                                                          Submodules
                                                                                          -abs_magneticmoment: float | None = None[source]
                                                                                          +abs_magneticmoment: float | None = None[source]

                                                                                          -alpha: float | None = None[source]
                                                                                          +alpha: float | None = None[source]
                                                                                          -charges: np.ndarray[float] | None = None[source]
                                                                                          +charges: np.ndarray[float] | None = None[source]
                                                                                          -e: float | None = None[source]
                                                                                          +e: float | None = None[source]
                                                                                          -ecomponents: list[str] | None = None[source]
                                                                                          +ecomponents: list[str] | None = None[source]
                                                                                          -elec_alpha: float | None = None[source]
                                                                                          +elec_alpha: float | None = None[source]
                                                                                          -elec_converged: bool = False[source]
                                                                                          +elec_converged: bool = False[source]
                                                                                          -elec_converged_reason: str | None = None[source]
                                                                                          +elec_converged_reason: str | None = None[source]
                                                                                          -elec_e: float | None = None[source]
                                                                                          +elec_e: float | None = None[source]
                                                                                          -elec_grad_k: float | None = None[source]
                                                                                          +elec_grad_k: float | None = None[source]
                                                                                          -elec_linmin: float | None = None[source]
                                                                                          +elec_linmin: float | None = None[source]
                                                                                          -elec_nstep: int | None = None[source]
                                                                                          +elec_nstep: int | None = None[source]
                                                                                          -elecmindata: JElSteps = None[source]
                                                                                          +elecmindata: JElSteps = None[source]
                                                                                          -emin_flag: str | None = None[source]
                                                                                          +emin_flag: str | None = None[source]
                                                                                          -eopt_type: str | None = None[source]
                                                                                          +eopt_type: str | None = None[source]
                                                                                          -etype: str | None = None[source]
                                                                                          +etype: str | None = None[source]
                                                                                          -forces: np.ndarray | None = None[source]
                                                                                          +forces: np.ndarray | None = None[source]
                                                                                          -geom_converged: bool = False[source]
                                                                                          +geom_converged: bool = False[source]
                                                                                          -geom_converged_reason: str | None = None[source]
                                                                                          +geom_converged_reason: str | None = None[source]
                                                                                          -grad_k: float | None = None[source]
                                                                                          +grad_k: float | None = None[source]
                                                                                          -linmin: float | None = None[source]
                                                                                          +linmin: float | None = None[source]
                                                                                          -magnetic_moments: np.ndarray[float] | None = None[source]
                                                                                          +magnetic_moments: np.ndarray[float] | None = None[source]
                                                                                          -mu: float | None = None[source]
                                                                                          +mu: float | None = None[source]
                                                                                          -nelectrons: float | None = None[source]
                                                                                          +nelectrons: float | None = None[source]
                                                                                          -nstep: int | None = None[source]
                                                                                          +nstep: int | None = None[source]
                                                                                          -opt_type: str | None = None[source]
                                                                                          +opt_type: str | None = None[source]
                                                                                          -out_slice_start_flag = '-------- Electronic minimization -----------'[source]
                                                                                          +out_slice_start_flag = '-------- Electronic minimization -----------'[source]
                                                                                          -selective_dynamics: list[int] | None = None[source]
                                                                                          +selective_dynamics: list[int] | None = None[source]
                                                                                          -slices: list[JOutStructure][source]
                                                                                          +slices: list[JOutStructure][source]
                                                                                          -strain: np.ndarray | None = None[source]
                                                                                          +strain: np.ndarray | None = None[source]
                                                                                          -stress: np.ndarray | None = None[source]
                                                                                          +stress: np.ndarray | None = None[source]
                                                                                          -structure: Structure | None = None[source]
                                                                                          +structure: Structure | None = None[source]
                                                                                          -to_dict() → dict[source]
                                                                                          +to_dict() → dict[source]

                                                                                          Convert the JOutStructures object to a dictionary.

                                                                                          Returns:
                                                                                          @@ -5218,7 +5213,7 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment: float | None = None[source]
                                                                                          +tot_magneticmoment: float | None = None[source]

                                                                                          @@ -5232,7 +5227,7 @@

                                                                                          Submodules
                                                                                          -class JDFTXOutfile(slices: list[~pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice] = <factory>)[source]
                                                                                          +class JDFTXOutfile(slices: list[~pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice] = <factory>)[source]

                                                                                          Bases: object

                                                                                          JDFTx out file parsing class.

                                                                                          A class to read and process a JDFTx out file.

                                                                                          @@ -5245,7 +5240,7 @@

                                                                                          Submodules
                                                                                          -slices[source]
                                                                                          +slices[source]

                                                                                          A list of JDFTXOutfileSlice objects. Each slice corresponds to an individual call of the JDFTx executable. Subsequent JDFTx calls within the same directory and prefix will append outputs to the same out file. More than one slice may correspond to restarted calculations, geom + single @@ -5259,7 +5254,7 @@

                                                                                          Submodules
                                                                                          -prefix[source]
                                                                                          +prefix[source]

                                                                                          The prefix of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5270,7 +5265,7 @@

                                                                                          Submodules
                                                                                          -jstrucs[source]
                                                                                          +jstrucs[source]

                                                                                          The JOutStructures object from the most recent JDFTx call. This object contains a series of JOutStructure objects in its ‘slices’ attribute, each corresponding to a single structure (multiple iff performing a geometric optimization) as well as convergence data for the structures as a @@ -5284,7 +5279,7 @@

                                                                                          Submodules
                                                                                          -jsettings_fluid[source]
                                                                                          +jsettings_fluid[source]

                                                                                          The JMinSettingsFluid object from the most recent JDFTx call. This object contains only a ‘params’ attribute, which is a dictionary of the input parameters for the fluid optimization.

                                                                                          @@ -5297,7 +5292,7 @@

                                                                                          Submodules
                                                                                          -jsettings_electronic[source]
                                                                                          +jsettings_electronic[source]

                                                                                          The JMinSettingsElectronic object from the most recent JDFTx call. This object contains only a ‘params’ attribute, which is a dictionary of the input parameters for the electronic optimization.

                                                                                          @@ -5310,7 +5305,7 @@

                                                                                          Submodules
                                                                                          -jsettings_lattice[source]
                                                                                          +jsettings_lattice[source]

                                                                                          The JMinSettingsLattice object from the most recent JDFTx call. This object contains only a ‘params’ attribute, which is a dictionary of the input parameters for the lattice optimization.

                                                                                          @@ -5323,7 +5318,7 @@

                                                                                          Submodules
                                                                                          -jsettings_ionic[source]
                                                                                          +jsettings_ionic[source]

                                                                                          The JMinSettingsIonic object from the most recent JDFTx call. This object contains only a ‘params’ attribute, which is a dictionary of the input parameters for the ionic optimization.

                                                                                          @@ -5336,7 +5331,7 @@

                                                                                          Submodules
                                                                                          -xc_func[source]
                                                                                          +xc_func[source]

                                                                                          The exchange-correlation functional used in the most recent JDFTx call. See documentation for JDFTx online for a list of available exchange-correlation functionals.

                                                                                          @@ -5348,7 +5343,7 @@

                                                                                          Submodules
                                                                                          -lattice_initial[source]
                                                                                          +lattice_initial[source]

                                                                                          The initial lattice vectors of the most recent JDFTx call as a 3x3 numpy array. In units of Angstroms.

                                                                                          @@ -5360,7 +5355,7 @@

                                                                                          Submodules
                                                                                          -lattice_final[source]
                                                                                          +lattice_final[source]

                                                                                          The final lattice vectors of the most recent JDFTx call as a 3x3 numpy array. In units of Angstroms.

                                                                                          @@ -5372,7 +5367,7 @@

                                                                                          Submodules
                                                                                          -lattice[source]
                                                                                          +lattice[source]

                                                                                          The lattice vectors of the most recent JDFTx call as a 3x3 numpy array (redundant to lattice_final).

                                                                                          @@ -5384,7 +5379,7 @@

                                                                                          Submodules
                                                                                          -a[source]
                                                                                          +a[source]

                                                                                          Length of the first lattice vector. In units of Angstroms.

                                                                                          Type:
                                                                                          @@ -5395,7 +5390,7 @@

                                                                                          Submodules
                                                                                          -b[source]
                                                                                          +b[source]

                                                                                          Length of the second lattice vector. In units of Angstroms.

                                                                                          Type:
                                                                                          @@ -5406,7 +5401,7 @@

                                                                                          Submodules
                                                                                          -c[source]
                                                                                          +c[source]

                                                                                          Length of the third lattice vector. In units of Angstroms.

                                                                                          Type:
                                                                                          @@ -5417,7 +5412,7 @@

                                                                                          Submodules
                                                                                          -fftgrid[source]
                                                                                          +fftgrid[source]

                                                                                          The FFT grid shape used in the most recent JDFTx call. Can be used to properly shape densities dumped as binary files.

                                                                                          @@ -5429,7 +5424,7 @@

                                                                                          Submodules
                                                                                          -geom_opt[source]
                                                                                          +geom_opt[source]

                                                                                          True if the most recent JDFTx call was a geometry optimization (lattice or ionic).

                                                                                          Type:
                                                                                          @@ -5440,7 +5435,7 @@

                                                                                          Submodules
                                                                                          -geom_opt_type[source]
                                                                                          +geom_opt_type[source]

                                                                                          The type of geometry optimization performed in the most recent JDFTx call. Options are ‘lattice’ or ‘ionic’ if geom_opt, else “single point”. (‘lattice’ optimizations perform ionic optimizations as well unless ion positions are given in direct coordinates).

                                                                                          @@ -5453,7 +5448,7 @@

                                                                                          Submodules
                                                                                          -ecomponents[source]
                                                                                          +ecomponents[source]

                                                                                          The components of the total energy in eV of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5464,7 +5459,7 @@

                                                                                          Submodules
                                                                                          -efermi[source]
                                                                                          +efermi[source]

                                                                                          The Fermi energy in eV of the most recent JDFTx call. Equivalent to “mu”.

                                                                                          Type:
                                                                                          @@ -5475,7 +5470,7 @@

                                                                                          Submodules
                                                                                          -egap[source]
                                                                                          +egap[source]

                                                                                          The band gap in eV of the most recent JDFTx call. (Only available if eigstats was dumped).

                                                                                          Type:
                                                                                          @@ -5486,7 +5481,7 @@

                                                                                          Submodules
                                                                                          -emin[source]
                                                                                          +emin[source]

                                                                                          The minimum energy in eV (smallest Kohn-Sham eigenvalue) of the most recent JDFTx call. (Only available if eigstats was dumped).

                                                                                          @@ -5498,7 +5493,7 @@

                                                                                          Submodules
                                                                                          -emax[source]
                                                                                          +emax[source]

                                                                                          The maximum energy in eV (largest Kohn-Sham eigenvalue) of the most recent JDFTx call. (Only available if eigstats was dumped).

                                                                                          @@ -5510,7 +5505,7 @@

                                                                                          Submodules
                                                                                          -homo[source]
                                                                                          +homo[source]

                                                                                          The energy in eV of the band-gap lower bound (Highest Occupied Molecular Orbital) (Only available if eigstats was dumped).

                                                                                          @@ -5522,7 +5517,7 @@

                                                                                          Submodules
                                                                                          -lumo[source]
                                                                                          +lumo[source]

                                                                                          The energy in eV of the band-gap upper bound (Lowest Unoccupied Molecular Orbital) (Only available if eigstats was dumped).

                                                                                          @@ -5534,7 +5529,7 @@

                                                                                          Submodules
                                                                                          -homo_filling[source]
                                                                                          +homo_filling[source]

                                                                                          The electron filling at the homo band-state. (Only available if eigstats was dumped).

                                                                                          Type:
                                                                                          @@ -5545,7 +5540,7 @@

                                                                                          Submodules
                                                                                          -lumo_filling[source]
                                                                                          +lumo_filling[source]

                                                                                          The electron filling at the lumo band-state. (Only available if eigstats was dumped).

                                                                                          Type:
                                                                                          @@ -5556,7 +5551,7 @@

                                                                                          Submodules
                                                                                          -is_metal[source]
                                                                                          +is_metal[source]

                                                                                          True if fillings of homo and lumo band-states are off-set by 1 and 0 by at least an arbitrary tolerance of 0.01 (ie 1 - 0.015 and 0.012 for homo/lumo fillings would be metallic, while 1-0.001 and 0 would not be). (Only available if eigstats was dumped).

                                                                                          @@ -5569,7 +5564,7 @@

                                                                                          Submodules
                                                                                          -converged[source]
                                                                                          +converged[source]

                                                                                          True if most recent SCF cycle converged (and geom forces converged is calc is geom_opt)

                                                                                          Type:
                                                                                          @@ -5580,7 +5575,7 @@

                                                                                          Submodules
                                                                                          -etype[source]
                                                                                          +etype[source]

                                                                                          String representation of total energy-type of system. Commonly “G” (grand-canonical potential) for GC calculations, and “F” for canonical (fixed electron count) calculations.

                                                                                          @@ -5592,7 +5587,7 @@

                                                                                          Submodules
                                                                                          -broadening_type[source]
                                                                                          +broadening_type[source]

                                                                                          Type of broadening for electronic filling about Fermi-level requested. Either “Fermi”, “Cold”, “MP1”, or “Gauss”.

                                                                                          @@ -5604,7 +5599,7 @@

                                                                                          Submodules
                                                                                          -broadening[source]
                                                                                          +broadening[source]

                                                                                          Magnitude of broadening for electronic filling.

                                                                                          Type:
                                                                                          @@ -5615,7 +5610,7 @@

                                                                                          Submodules
                                                                                          -kgrid[source]
                                                                                          +kgrid[source]

                                                                                          Shape of k-point grid used in calculation. (equivalent to k-point folding)

                                                                                          Type:
                                                                                          @@ -5626,7 +5621,7 @@

                                                                                          Submodules
                                                                                          -truncation_type[source]
                                                                                          +truncation_type[source]

                                                                                          Type of coulomb truncation used to prevent interaction between periodic images along certain directions. “periodic” means no coulomb truncation was used.

                                                                                          @@ -5638,7 +5633,7 @@

                                                                                          Submodules
                                                                                          -truncation_radius[source]
                                                                                          +truncation_radius[source]

                                                                                          If spherical truncation_type, this is the radius of the coulomb truncation sphere.

                                                                                          @@ -5650,7 +5645,7 @@

                                                                                          Submodules
                                                                                          -pwcut[source]
                                                                                          +pwcut[source]

                                                                                          The plane-wave cutoff energy in Hartrees used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5661,7 +5656,7 @@

                                                                                          Submodules
                                                                                          -rhocut[source]
                                                                                          +rhocut[source]

                                                                                          The density cutoff energy in Hartrees used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5672,7 +5667,7 @@

                                                                                          Submodules
                                                                                          -pp_type[source]
                                                                                          +pp_type[source]

                                                                                          The pseudopotential library used in the most recent JDFTx call. Currently only “GBRV” and “SG15” are supported by this output parser.

                                                                                          @@ -5684,7 +5679,7 @@

                                                                                          Submodules
                                                                                          -total_electrons[source]
                                                                                          +total_electrons[source]

                                                                                          The total number of electrons in the most recent JDFTx call (redundant to nelectrons).

                                                                                          Type:
                                                                                          @@ -5695,7 +5690,7 @@

                                                                                          Submodules
                                                                                          -semicore_electrons[source]
                                                                                          +semicore_electrons[source]

                                                                                          The number of semicore electrons in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5706,7 +5701,7 @@

                                                                                          Submodules
                                                                                          -valence_electrons[source]
                                                                                          +valence_electrons[source]

                                                                                          The number of valence electrons in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5717,7 +5712,7 @@

                                                                                          Submodules
                                                                                          -total_electrons_uncharged[source]
                                                                                          +total_electrons_uncharged[source]

                                                                                          The total number of electrons in the most recent JDFTx call, uncorrected for charge. (ie total_electrons + charge)

                                                                                          @@ -5729,7 +5724,7 @@

                                                                                          Submodules
                                                                                          -semicore_electrons_uncharged[source]
                                                                                          +semicore_electrons_uncharged[source]

                                                                                          The number of semicore electrons in the most recent JDFTx call, uncorrected for charge. (ie semicore_electrons + charge)

                                                                                          @@ -5741,7 +5736,7 @@

                                                                                          Submodules
                                                                                          -valence_electrons_uncharged[source]
                                                                                          +valence_electrons_uncharged[source]

                                                                                          The number of valence electrons in the most recent JDFTx call, uncorrected for charge. (ie valence_electrons + charge)

                                                                                          @@ -5753,7 +5748,7 @@

                                                                                          Submodules
                                                                                          -nbands[source]
                                                                                          +nbands[source]

                                                                                          The number of bands used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5764,7 +5759,7 @@

                                                                                          Submodules
                                                                                          -atom_elements[source]
                                                                                          +atom_elements[source]

                                                                                          The list of each ion’s element symbol in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5775,7 +5770,7 @@

                                                                                          Submodules
                                                                                          -atom_elements_int[source]
                                                                                          +atom_elements_int[source]

                                                                                          The list of ion’s atomic numbers in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5786,7 +5781,7 @@

                                                                                          Submodules
                                                                                          -atom_types[source]
                                                                                          +atom_types[source]

                                                                                          Non-repeating list of each ion’s element symbol in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5797,7 +5792,7 @@

                                                                                          Submodules
                                                                                          -spintype[source]
                                                                                          +spintype[source]

                                                                                          The spin type used in the most recent JDFTx call. Options are “none”, “collinear”,

                                                                                          Type:
                                                                                          @@ -5808,7 +5803,7 @@

                                                                                          Submodules
                                                                                          -nspin[source]
                                                                                          +nspin[source]

                                                                                          The number of spins used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5819,7 +5814,7 @@

                                                                                          Submodules
                                                                                          -nat[source]
                                                                                          +nat[source]

                                                                                          The number of atoms in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5830,7 +5825,7 @@

                                                                                          Submodules
                                                                                          -atom_coords_initial[source]
                                                                                          +atom_coords_initial[source]

                                                                                          The initial atomic coordinates of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5841,7 +5836,7 @@

                                                                                          Submodules
                                                                                          -atom_coords_final[source]
                                                                                          +atom_coords_final[source]

                                                                                          The final atomic coordinates of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5852,7 +5847,7 @@

                                                                                          Submodules
                                                                                          -atom_coords[source]
                                                                                          +atom_coords[source]

                                                                                          The atomic coordinates of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5863,7 +5858,7 @@

                                                                                          Submodules
                                                                                          -structure[source]
                                                                                          +structure[source]

                                                                                          The updated pymatgen Structure object of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5874,7 +5869,7 @@

                                                                                          Submodules
                                                                                          -trajectory[source]
                                                                                          +trajectory[source]

                                                                                          The Trajectory object of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5885,7 +5880,7 @@

                                                                                          Submodules
                                                                                          -has_solvation[source]
                                                                                          +has_solvation[source]

                                                                                          True if the most recent JDFTx call included a solvation calculation.

                                                                                          Type:
                                                                                          @@ -5896,7 +5891,7 @@

                                                                                          Submodules
                                                                                          -fluid[source]
                                                                                          +fluid[source]

                                                                                          The fluid used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5907,7 +5902,7 @@

                                                                                          Submodules
                                                                                          -is_gc[source]
                                                                                          +is_gc[source]

                                                                                          True if the most recent slice is a grand canonical calculation.

                                                                                          Type:
                                                                                          @@ -5918,7 +5913,7 @@

                                                                                          Submodules
                                                                                          -eopt_type[source]
                                                                                          +eopt_type[source]

                                                                                          The type of energy iteration used in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5929,7 +5924,7 @@

                                                                                          Submodules
                                                                                          -elecmindata[source]
                                                                                          +elecmindata[source]

                                                                                          The JElSteps object from the most recent JDFTx call. This object contains a series of JElStep objects in its ‘steps’ attribute, each corresponding to a single energy iteration.

                                                                                          @@ -5941,7 +5936,7 @@

                                                                                          Submodules
                                                                                          -stress[source]
                                                                                          +stress[source]

                                                                                          The stress tensor of the most recent JDFTx call as a 3x3 numpy array. In units of eV/Angstrom^3.

                                                                                          @@ -5953,7 +5948,7 @@

                                                                                          Submodules
                                                                                          -strain[source]
                                                                                          +strain[source]

                                                                                          The strain tensor of the most recent JDFTx call as a 3x3 numpy array.

                                                                                          Type:
                                                                                          @@ -5964,7 +5959,7 @@

                                                                                          Submodules
                                                                                          -nstep[source]
                                                                                          +nstep[source]

                                                                                          The number of geometric optimization steps in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -5975,7 +5970,7 @@

                                                                                          Submodules
                                                                                          -e[source]
                                                                                          +e[source]

                                                                                          The final energy in eV of the most recent JDFTx call (equivalent to the call’s etype).

                                                                                          Type:
                                                                                          @@ -5986,7 +5981,7 @@

                                                                                          Submodules
                                                                                          -grad_k[source]
                                                                                          +grad_k[source]

                                                                                          The final norm of the preconditioned gradient for geometric optimization of the most recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). (written as “|grad|_K” in JDFTx output).

                                                                                          @@ -5999,7 +5994,7 @@

                                                                                          Submodules
                                                                                          -alpha[source]
                                                                                          +alpha[source]

                                                                                          The step size of the final geometric step in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -6010,7 +6005,7 @@

                                                                                          Submodules
                                                                                          -linmin[source]
                                                                                          +linmin[source]

                                                                                          The final normalized projection of the geometric step direction onto the gradient for the most recent JDFTx call.

                                                                                          @@ -6022,7 +6017,7 @@

                                                                                          Submodules
                                                                                          -abs_magneticmoment[source]
                                                                                          +abs_magneticmoment[source]

                                                                                          The absolute magnetic moment of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -6033,7 +6028,7 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment[source]
                                                                                          +tot_magneticmoment[source]

                                                                                          The total magnetic moment of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -6044,7 +6039,7 @@

                                                                                          Submodules
                                                                                          -mu[source]
                                                                                          +mu[source]

                                                                                          The Fermi energy in eV of the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -6055,7 +6050,7 @@

                                                                                          Submodules
                                                                                          -elec_e[source]
                                                                                          +elec_e[source]

                                                                                          The final energy in eV of the most recent electronic optimization step.

                                                                                          Type:
                                                                                          @@ -6066,7 +6061,7 @@

                                                                                          Submodules
                                                                                          -elec_nstep[source]
                                                                                          +elec_nstep[source]

                                                                                          The number of electronic optimization steps in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -6077,7 +6072,7 @@

                                                                                          Submodules
                                                                                          -elec_grad_k[source]
                                                                                          +elec_grad_k[source]

                                                                                          The final norm of the preconditioned gradient for electronic optimization of the most recent JDFTx call (evaluated as dot(g, Kg), where g is the gradient and Kg is the preconditioned gradient). (written as “|grad|_K” in JDFTx output).

                                                                                          @@ -6090,7 +6085,7 @@

                                                                                          Submodules
                                                                                          -elec_alpha[source]
                                                                                          +elec_alpha[source]

                                                                                          The step size of the final electronic step in the most recent JDFTx call.

                                                                                          Type:
                                                                                          @@ -6101,7 +6096,7 @@

                                                                                          Submodules
                                                                                          -elec_linmin[source]
                                                                                          +elec_linmin[source]

                                                                                          The final normalized projection of the electronic step direction onto the gradient for the most recent JDFTx call.

                                                                                          @@ -6124,162 +6119,162 @@

                                                                                          Submodules
                                                                                          -a: float[source]
                                                                                          +a: float[source]

                                                                                          -abs_magneticmoment: float[source]
                                                                                          +abs_magneticmoment: float[source]
                                                                                          -alpha: float[source]
                                                                                          +alpha: float[source]
                                                                                          -atom_coords: list[list[float]][source]
                                                                                          +atom_coords: list[list[float]][source]
                                                                                          -atom_coords_final: list[list[float]][source]
                                                                                          +atom_coords_final: list[list[float]][source]
                                                                                          -atom_coords_initial: list[list[float]][source]
                                                                                          +atom_coords_initial: list[list[float]][source]
                                                                                          -atom_elements: list[str][source]
                                                                                          +atom_elements: list[str][source]
                                                                                          -atom_elements_int: list[int][source]
                                                                                          +atom_elements_int: list[int][source]
                                                                                          -atom_types: list[str][source]
                                                                                          +atom_types: list[str][source]
                                                                                          -b: float[source]
                                                                                          +b: float[source]
                                                                                          -broadening: float[source]
                                                                                          +broadening: float[source]
                                                                                          -broadening_type: str[source]
                                                                                          +broadening_type: str[source]
                                                                                          -c: float[source]
                                                                                          +c: float[source]
                                                                                          -converged: bool[source]
                                                                                          +converged: bool[source]
                                                                                          -e: float[source]
                                                                                          +e: float[source]
                                                                                          -efermi: float[source]
                                                                                          +efermi: float[source]
                                                                                          -egap: float[source]
                                                                                          +egap: float[source]
                                                                                          -elec_alpha: float[source]
                                                                                          +elec_alpha: float[source]
                                                                                          -elec_e: float[source]
                                                                                          +elec_e: float[source]
                                                                                          -elec_grad_k: float[source]
                                                                                          +elec_grad_k: float[source]
                                                                                          -elec_linmin: float[source]
                                                                                          +elec_linmin: float[source]
                                                                                          -elec_nstep: int[source]
                                                                                          +elec_nstep: int[source]
                                                                                          -elecmindata: JElSteps[source]
                                                                                          +elecmindata: JElSteps[source]
                                                                                          -electronic_output: float[source]
                                                                                          +electronic_output: float[source]
                                                                                          -emax: float[source]
                                                                                          +emax: float[source]
                                                                                          -emin: float[source]
                                                                                          +emin: float[source]
                                                                                          -eopt_type: str[source]
                                                                                          +eopt_type: str[source]
                                                                                          -etype: str[source]
                                                                                          +etype: str[source]
                                                                                          -fftgrid: list[int][source]
                                                                                          +fftgrid: list[int][source]
                                                                                          -fluid: str[source]
                                                                                          +fluid: str[source]
                                                                                          -forces: np.ndarray[source]
                                                                                          +forces: np.ndarray[source]
                                                                                          -classmethod from_calc_dir(calc_dir: str | Path, is_bgw: bool = False, none_slice_on_error: bool = False) → JDFTXOutfile[source]
                                                                                          +classmethod from_calc_dir(calc_dir: str | Path, is_bgw: bool = False, none_slice_on_error: bool = False) → JDFTXOutfile[source]

                                                                                          Create a JDFTXOutfile object from a directory containing JDFTx out files.

                                                                                          Parameters:
                                                                                          @@ -6303,7 +6298,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_file(file_path: str | Path, is_bgw: bool = False, none_slice_on_error: bool | None = None) → JDFTXOutfile[source]
                                                                                          +classmethod from_file(file_path: str | Path, is_bgw: bool = False, none_slice_on_error: bool | None = None) → JDFTXOutfile[source]

                                                                                          Create a JDFTXOutfile object from a JDFTx out file.

                                                                                          Parameters:
                                                                                          @@ -6328,187 +6323,187 @@

                                                                                          Submodules
                                                                                          -geom_opt: bool[source]
                                                                                          +geom_opt: bool[source]

                                                                                          -geom_opt_type: str[source]
                                                                                          +geom_opt_type: str[source]
                                                                                          -grad_k: float[source]
                                                                                          +grad_k: float[source]
                                                                                          -has_solvation: bool[source]
                                                                                          +has_solvation: bool[source]
                                                                                          -homo: float[source]
                                                                                          +homo: float[source]
                                                                                          -homo_filling: float[source]
                                                                                          +homo_filling: float[source]
                                                                                          -is_gc: bool[source]
                                                                                          +is_gc: bool[source]
                                                                                          -is_metal: bool[source]
                                                                                          +is_metal: bool[source]
                                                                                          -jsettings_electronic: JMinSettingsElectronic[source]
                                                                                          +jsettings_electronic: JMinSettingsElectronic[source]
                                                                                          -jsettings_fluid: JMinSettingsFluid[source]
                                                                                          +jsettings_fluid: JMinSettingsFluid[source]
                                                                                          -jsettings_ionic: JMinSettingsIonic[source]
                                                                                          +jsettings_ionic: JMinSettingsIonic[source]
                                                                                          -jsettings_lattice: JMinSettingsLattice[source]
                                                                                          +jsettings_lattice: JMinSettingsLattice[source]
                                                                                          -jstrucs: JOutStructures[source]
                                                                                          +jstrucs: JOutStructures[source]
                                                                                          -kgrid: list[int][source]
                                                                                          +kgrid: list[int][source]
                                                                                          -lattice: np.ndarray[source]
                                                                                          +lattice: np.ndarray[source]
                                                                                          -lattice_final: np.ndarray[source]
                                                                                          +lattice_final: np.ndarray[source]
                                                                                          -lattice_initial: np.ndarray[source]
                                                                                          +lattice_initial: np.ndarray[source]
                                                                                          -linmin: float[source]
                                                                                          +linmin: float[source]
                                                                                          -lumo: float[source]
                                                                                          +lumo: float[source]
                                                                                          -lumo_filling: float[source]
                                                                                          +lumo_filling: float[source]
                                                                                          -mu: float[source]
                                                                                          +mu: float[source]
                                                                                          -nat: int[source]
                                                                                          +nat: int[source]
                                                                                          -nbands: int[source]
                                                                                          +nbands: int[source]
                                                                                          -nspin: int[source]
                                                                                          +nspin: int[source]
                                                                                          -nstep: int[source]
                                                                                          +nstep: int[source]
                                                                                          -pp_type: str[source]
                                                                                          +pp_type: str[source]
                                                                                          -prefix: str[source]
                                                                                          +prefix: str[source]
                                                                                          -pwcut: float[source]
                                                                                          +pwcut: float[source]
                                                                                          -rhocut: float[source]
                                                                                          +rhocut: float[source]
                                                                                          -semicore_electrons: int[source]
                                                                                          +semicore_electrons: int[source]
                                                                                          -semicore_electrons_uncharged: int[source]
                                                                                          +semicore_electrons_uncharged: int[source]
                                                                                          -slices: list[JDFTXOutfileSlice][source]
                                                                                          +slices: list[JDFTXOutfileSlice][source]
                                                                                          -spintype: str[source]
                                                                                          +spintype: str[source]
                                                                                          -strain: np.ndarray[source]
                                                                                          +strain: np.ndarray[source]
                                                                                          -stress: np.ndarray[source]
                                                                                          +stress: np.ndarray[source]
                                                                                          -structure: Structure[source]
                                                                                          +structure: Structure[source]
                                                                                          -to_dict() → dict[source]
                                                                                          +to_dict() → dict[source]

                                                                                          Convert the JDFTXOutfile object to a dictionary.

                                                                                          Returns:
                                                                                          @@ -6522,54 +6517,54 @@

                                                                                          Submodules
                                                                                          -tot_magneticmoment: float[source]
                                                                                          +tot_magneticmoment: float[source]

                                                                                          -total_electrons: float[source]
                                                                                          +total_electrons: float[source]
                                                                                          -total_electrons_uncharged: int[source]
                                                                                          +total_electrons_uncharged: int[source]
                                                                                          -trajectory: Trajectory[source]
                                                                                          +trajectory: Trajectory[source]
                                                                                          -truncation_radius: float[source]
                                                                                          +truncation_radius: float[source]
                                                                                          -truncation_type: str[source]
                                                                                          +truncation_type: str[source]
                                                                                          -valence_electrons: float[source]
                                                                                          +valence_electrons: float[source]
                                                                                          -valence_electrons_uncharged: int[source]
                                                                                          +valence_electrons_uncharged: int[source]
                                                                                          -xc_func: str[source]
                                                                                          +xc_func: str[source]
                                                                                          -class JDFTXOutputs(calc_dir: str | ~pathlib.Path, outfile_name: str | ~pathlib.Path | None, store_vars: list[str] = <factory>)[source]
                                                                                          +class JDFTXOutputs(calc_dir: str | ~pathlib.Path, outfile_name: str | ~pathlib.Path | None, store_vars: list[str] = <factory>)[source]

                                                                                          Bases: object

                                                                                          JDFTx outputs parsing class.

                                                                                          A class to read and process JDFTx outputs.

                                                                                          @@ -6582,7 +6577,7 @@

                                                                                          Submodules
                                                                                          -calc_dir[source]
                                                                                          +calc_dir[source]

                                                                                          The path to the directory containing the JDFTx output files.

                                                                                          Type:
                                                                                          @@ -6593,7 +6588,7 @@

                                                                                          Submodules
                                                                                          -store_vars[source]
                                                                                          +store_vars[source]

                                                                                          A list of the names of dump files to read and store.

                                                                                          Type:
                                                                                          @@ -6604,7 +6599,7 @@

                                                                                          Submodules
                                                                                          -paths[source]
                                                                                          +paths[source]

                                                                                          A dictionary of the paths to the dump files.

                                                                                          Type:
                                                                                          @@ -6615,7 +6610,7 @@

                                                                                          Submodules
                                                                                          -outfile[source]
                                                                                          +outfile[source]

                                                                                          The JDFTXOutfile object for the out file.

                                                                                          Type:
                                                                                          @@ -6626,7 +6621,7 @@

                                                                                          Submodules
                                                                                          -bandProjections[source]
                                                                                          +bandProjections[source]

                                                                                          The band projections. Stored in shape (nstates, nbands, nproj) where nstates is nspin*nkpts (nkpts may not equal prod(kfolding) if symmetry reduction occurred), nbands is the number of bands, and nproj is the number of projections. This shape is chosen instead of the pymatgen convention of @@ -6642,7 +6637,7 @@

                                                                                          Submodules
                                                                                          -eigenvals[source]
                                                                                          +eigenvals[source]

                                                                                          The eigenvalues. Stored in shape (nstates, nbands) where nstates is nspin*nkpts (nkpts may not equal prod(kfolding) if symmetry reduction occurred) and nbands is the number of bands.

                                                                                          @@ -6654,7 +6649,7 @@

                                                                                          Submodules
                                                                                          -orb_label_list[source]
                                                                                          +orb_label_list[source]

                                                                                          A tuple of the orbital labels for the bandProjections file, where the i’th element describes the i’th orbital. Orbital labels are formatted as “<ion>#<ion-number>(<orbital>)”, where <ion> is the element symbol of the ion, <ion-number> is the 1-based index of the ion-type in the @@ -6674,22 +6669,22 @@

                                                                                          Submodules
                                                                                          -bandProjections: ndarray | None[source]
                                                                                          +bandProjections: ndarray | None[source]

                                                                                          -calc_dir: str | Path[source]
                                                                                          +calc_dir: str | Path[source]
                                                                                          -eigenvals: ndarray | None[source]
                                                                                          +eigenvals: ndarray | None[source]
                                                                                          -classmethod from_calc_dir(calc_dir: str | Path, store_vars: list[str] | None = None, outfile_name: str | Path | None = None) → JDFTXOutputs[source]
                                                                                          +classmethod from_calc_dir(calc_dir: str | Path, store_vars: list[str] | None = None, outfile_name: str | Path | None = None) → JDFTXOutputs[source]

                                                                                          Create a JDFTXOutputs object from a directory containing JDFTx out files.

                                                                                          Parameters:
                                                                                          @@ -6716,27 +6711,27 @@

                                                                                          Submodules
                                                                                          -orb_label_list: tuple[str, ...] | None[source]
                                                                                          +orb_label_list: tuple[str, ...] | None[source]

                                                                                          -outfile: JDFTXOutfile[source]
                                                                                          +outfile: JDFTXOutfile[source]
                                                                                          -outfile_name: str | Path | None[source]
                                                                                          +outfile_name: str | Path | None[source]
                                                                                          -paths: dict[str, Path][source]
                                                                                          +paths: dict[str, Path][source]
                                                                                          -store_vars: list[str][source]
                                                                                          +store_vars: list[str][source]
                                                                                          diff --git a/docs/pymatgen.io.lammps.html b/docs/pymatgen.io.lammps.html index f2a074a4361..7fca04cccac 100644 --- a/docs/pymatgen.io.lammps.html +++ b/docs/pymatgen.io.lammps.html @@ -1,25 +1,23 @@ + + - pymatgen.io.lammps package — pymatgen 2025.1.23 documentation + pymatgen.io.lammps package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                          - 2025.1.23 -
                                                                                          @@ -241,7 +236,7 @@

                                                                                          Submodules
                                                                                          -class CombinedData(list_of_molecules: list, list_of_names: list[str], list_of_numbers: list[int], coordinates: DataFrame, atom_style: str = 'full')[source]
                                                                                          +class CombinedData(list_of_molecules: list, list_of_names: list[str], list_of_numbers: list[int], coordinates: DataFrame, atom_style: str = 'full')[source]

                                                                                          Bases: LammpsData

                                                                                          Object for a collective set of data for a series of LAMMPS data file. velocities not yet implemented.

                                                                                          @@ -262,7 +257,7 @@

                                                                                          Submodules
                                                                                          -as_lammpsdata()[source]
                                                                                          +as_lammpsdata()[source]

                                                                                          Convert a CombinedData object to a LammpsData object. attributes are deep-copied.

                                                                                          box (LammpsBox): Simulation box. force_fieldct (dict): Data for force field sections. Optional

                                                                                          @@ -280,7 +275,7 @@

                                                                                          Submodules
                                                                                          -disassemble(atom_labels: Sequence[str] | None = None, guess_element: bool = True, ff_label: str = 'ff_map')[source]
                                                                                          +disassemble(atom_labels: Sequence[str] | None = None, guess_element: bool = True, ff_label: str = 'ff_map')[source]

                                                                                          Breaks down each LammpsData in CombinedData to building blocks (LammpsBox, ForceField and a series of Topology). RESTRICTIONS APPLIED: @@ -323,13 +318,13 @@

                                                                                          Submodules
                                                                                          -classmethod from_ff_and_topologies() → None[source]
                                                                                          +classmethod from_ff_and_topologies() → None[source]

                                                                                          Unsupported constructor for CombinedData objects.

                                                                                          -classmethod from_files(coordinate_file: str, list_of_numbers: list[int], *filenames: str) → Self[source]
                                                                                          +classmethod from_files(coordinate_file: str, list_of_numbers: list[int], *filenames: str) → Self[source]

                                                                                          Constructor that parse a series of data file.

                                                                                          Parameters:
                                                                                          @@ -345,7 +340,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_lammpsdata(mols: list, names: list, list_of_numbers: list, coordinates: pd.DataFrame, atom_style: str | None = None) → Self[source]
                                                                                          +classmethod from_lammpsdata(mols: list, names: list, list_of_numbers: list, coordinates: pd.DataFrame, atom_style: str | None = None) → Self[source]

                                                                                          Constructor that can infer atom_style. The input LammpsData objects are used non-destructively.

                                                                                          @@ -365,13 +360,13 @@

                                                                                          Submodules
                                                                                          -classmethod from_structure() → None[source]
                                                                                          +classmethod from_structure() → None[source]

                                                                                          Unsupported constructor for CombinedData objects.

                                                                                          -get_str(distance: int = 6, velocity: int = 8, charge: int = 4, hybrid: bool = True) → str[source]
                                                                                          +get_str(distance: int = 6, velocity: int = 8, charge: int = 4, hybrid: bool = True) → str[source]

                                                                                          Get the string representation of CombinedData, essentially the string to be written to a file. Combination info is included as a comment. For single molecule ID data, the info format is:

                                                                                          @@ -410,7 +405,7 @@

                                                                                          Submodules
                                                                                          -classmethod parse_xyz(filename: str | Path) → DataFrame[source]
                                                                                          +classmethod parse_xyz(filename: str | Path) → DataFrame[source]

                                                                                          Load xyz file generated from packmol (for those who find it hard to install openbabel).

                                                                                          Returns:
                                                                                          @@ -421,7 +416,7 @@

                                                                                          Submodules
                                                                                          -property structure: Structure[source]
                                                                                          +property structure: Structure[source]

                                                                                          Exports a periodic structure object representing the simulation box.

                                                                                          @@ -435,12 +430,12 @@

                                                                                          Submodules
                                                                                          -class ForceField(mass_info: list, nonbond_coeffs: list | None = None, topo_coeffs: dict | None = None)[source]
                                                                                          +class ForceField(mass_info: list, nonbond_coeffs: list | None = None, topo_coeffs: dict | None = None)[source]

                                                                                          Bases: MSONable

                                                                                          Class carrying most data in masses and force field sections.

                                                                                          -masses[source]
                                                                                          +masses[source]

                                                                                          DataFrame for masses section.

                                                                                          Type:
                                                                                          @@ -451,7 +446,7 @@

                                                                                          Submodules
                                                                                          -force_fieldct[source]
                                                                                          +force_fieldct[source]

                                                                                          Force field section keywords (keys) and data (values) as DataFrames.

                                                                                          @@ -463,7 +458,7 @@

                                                                                          Submodules
                                                                                          -maps[source]
                                                                                          +maps[source]

                                                                                          Dict for labeling atoms and topologies.

                                                                                          Type:
                                                                                          @@ -530,7 +525,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_dict(dct: dict) → Self[source]
                                                                                          +classmethod from_dict(dct: dict) → Self[source]

                                                                                          Constructor that reads in a dictionary.

                                                                                          Parameters:
                                                                                          @@ -541,7 +536,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_file(filename: str) → Self[source]
                                                                                          +classmethod from_file(filename: str) → Self[source]

                                                                                          Constructor that reads in a file in YAML format.

                                                                                          Parameters:
                                                                                          @@ -552,7 +547,7 @@

                                                                                          Submodules
                                                                                          -to_file(filename: str) → None[source]
                                                                                          +to_file(filename: str) → None[source]

                                                                                          Save force field to a file in YAML format.

                                                                                          Parameters:
                                                                                          @@ -565,7 +560,7 @@

                                                                                          Submodules
                                                                                          -class LammpsBox(bounds: Sequence, tilt: Sequence | None = None)[source]
                                                                                          +class LammpsBox(bounds: Sequence, tilt: Sequence | None = None)[source]

                                                                                          Bases: MSONable

                                                                                          Object for representing a simulation box in LAMMPS settings.

                                                                                          @@ -581,7 +576,7 @@

                                                                                          Submodules
                                                                                          -get_box_shift(i: Sequence[int]) → np.ndarray[source]
                                                                                          +get_box_shift(i: Sequence[int]) → np.ndarray[source]

                                                                                          Calculates the coordinate shift due to PBC.

                                                                                          Parameters:
                                                                                          @@ -598,7 +593,7 @@

                                                                                          Submodules
                                                                                          -get_str(significant_figures: int = 6) → str[source]
                                                                                          +get_str(significant_figures: int = 6) → str[source]

                                                                                          Get the string representation of simulation box in LAMMPS data file format.

                                                                                          Parameters:
                                                                                          @@ -610,7 +605,7 @@

                                                                                          Submodules
                                                                                          -to_lattice() → Lattice[source]
                                                                                          +to_lattice() → Lattice[source]

                                                                                          Convert the simulation box to a more powerful Lattice backend. Note that Lattice is always periodic in 3D space while a simulation box is not necessarily periodic in all dimensions.

                                                                                          @@ -623,7 +618,7 @@

                                                                                          Submodules
                                                                                          -property volume: float[source]
                                                                                          +property volume: float[source]

                                                                                          Volume of simulation box.

                                                                                          @@ -631,7 +626,7 @@

                                                                                          Submodules
                                                                                          -class LammpsData(box: LammpsBox, masses: DataFrame, atoms: DataFrame, velocities: DataFrame = None, force_field: dict | None = None, topology: dict[str, DataFrame] | None = None, atom_style: str = 'full')[source]
                                                                                          +class LammpsData(box: LammpsBox, masses: DataFrame, atoms: DataFrame, velocities: DataFrame = None, force_field: dict | None = None, topology: dict[str, DataFrame] | None = None, atom_style: str = 'full')[source]

                                                                                          Bases: MSONable

                                                                                          Object for representing the data in a LAMMPS data file.

                                                                                          Low level constructor designed to work with parsed data or other bridging @@ -661,7 +656,7 @@

                                                                                          Submodules
                                                                                          -disassemble(atom_labels: Sequence[str] | None = None, guess_element: bool = True, ff_label: str = 'ff_map') → tuple[LammpsBox, ForceField, list[Topology]][source]
                                                                                          +disassemble(atom_labels: Sequence[str] | None = None, guess_element: bool = True, ff_label: str = 'ff_map') → tuple[LammpsBox, ForceField, list[Topology]][source]

                                                                                          Breaks down LammpsData to building blocks (LammpsBox, ForceField and a series of Topology). RESTRICTIONS APPLIED:

                                                                                          @@ -705,7 +700,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_ff_and_topologies(box: LammpsBox, ff: ForceField, topologies: Sequence[Topology], atom_style: str = 'full') → Self[source]
                                                                                          +classmethod from_ff_and_topologies(box: LammpsBox, ff: ForceField, topologies: Sequence[Topology], atom_style: str = 'full') → Self[source]

                                                                                          Constructor building LammpsData from a ForceField object and a list of Topology objects. Do not support intermolecular topologies since a Topology object includes data for ONE @@ -726,7 +721,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_file(filename: str, atom_style: str = 'full', sort_id: bool = False) → Self[source]
                                                                                          +classmethod from_file(filename: str, atom_style: str = 'full', sort_id: bool = False) → Self[source]

                                                                                          Constructor that parses a file.

                                                                                          Parameters:
                                                                                          @@ -742,7 +737,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_structure(structure: Structure, ff_elements: Sequence[str] | None = None, atom_style: Literal['atomic', 'charge'] = 'charge', is_sort: bool = False) → Self[source]
                                                                                          +classmethod from_structure(structure: Structure, ff_elements: Sequence[str] | None = None, atom_style: Literal['atomic', 'charge'] = 'charge', is_sort: bool = False) → Self[source]

                                                                                          Simple constructor building LammpsData from a structure without force field parameters and topologies.

                                                                                          @@ -762,7 +757,7 @@

                                                                                          Submodules
                                                                                          -get_str(distance: int = 6, velocity: int = 8, charge: int = 4, hybrid: bool = True) → str[source]
                                                                                          +get_str(distance: int = 6, velocity: int = 8, charge: int = 4, hybrid: bool = True) → str[source]

                                                                                          Get the string representation of LammpsData, essentially the string to be written to a file. Supports hybrid style coeffs read and write.

                                                                                          @@ -793,7 +788,7 @@

                                                                                          Submodules
                                                                                          -set_charge_atom(charges: dict[int, float]) → None[source]
                                                                                          +set_charge_atom(charges: dict[int, float]) → None[source]

                                                                                          Set the charges of specific atoms of the data.

                                                                                          Parameters:
                                                                                          @@ -806,7 +801,7 @@

                                                                                          Submodules
                                                                                          -set_charge_atom_type(charges: dict[str | int, float]) → None[source]
                                                                                          +set_charge_atom_type(charges: dict[str | int, float]) → None[source]

                                                                                          Add or modify charges of all atoms of a given type in the data.

                                                                                          Parameters:
                                                                                          @@ -824,7 +819,7 @@

                                                                                          Submodules
                                                                                          -property structure: Structure[source]
                                                                                          +property structure: Structure[source]

                                                                                          Exports a periodic structure object representing the simulation box.

                                                                                          @@ -836,7 +831,7 @@

                                                                                          Submodules
                                                                                          -write_file(filename: str, distance: int = 6, velocity: int = 8, charge: int = 4) → None[source]
                                                                                          +write_file(filename: str, distance: int = 6, velocity: int = 8, charge: int = 4) → None[source]

                                                                                          Write LammpsData to file.

                                                                                          Parameters:
                                                                                          @@ -858,7 +853,7 @@

                                                                                          Submodules
                                                                                          -class Topology(sites: Sequence[Site] | SiteCollection, ff_label: str | None = None, charges: Sequence | None = None, velocities: Sequence[Sequence] | None = None, topologies: dict | None = None)[source]
                                                                                          +class Topology(sites: Sequence[Site] | SiteCollection, ff_label: str | None = None, charges: Sequence | None = None, velocities: Sequence[Sequence] | None = None, topologies: dict | None = None)[source]

                                                                                          Bases: MSONable

                                                                                          Carry most data in Atoms, Velocities and Molecular Topology sections for ONE SINGLE Molecule or Structure object, or a plain list of Sites.

                                                                                          @@ -895,7 +890,7 @@

                                                                                          Submodules
                                                                                          -classmethod from_bonding(molecule: Molecule, bond: bool = True, angle: bool = True, dihedral: bool = True, tol: float = 0.1, **kwargs) → Self[source]
                                                                                          +classmethod from_bonding(molecule: Molecule, bond: bool = True, angle: bool = True, dihedral: bool = True, tol: float = 0.1, **kwargs) → Self[source]

                                                                                          Another constructor that creates an instance from a molecule. Covalent bonds and other bond-based topologies (angles and dihedrals) can be automatically determined. Cannot be used for @@ -920,7 +915,7 @@

                                                                                          Submodules
                                                                                          -lattice_2_lmpbox(lattice: Lattice, origin: Sequence = (0, 0, 0)) → tuple[LammpsBox, SymmOp][source]
                                                                                          +lattice_2_lmpbox(lattice: Lattice, origin: Sequence = (0, 0, 0)) → tuple[LammpsBox, SymmOp][source]

                                                                                          Converts a lattice object to LammpsBox, and calculates the symmetry operation used.

                                                                                          @@ -948,7 +943,7 @@

                                                                                          Submoduleshttps://github.com/Matgenix/atomate2-lammps).

                                                                                          -class BaseLammpsGenerator(inputfile: ~pymatgen.io.lammps.inputs.LammpsInputFile | None = None, template: str = <factory>, data: ~pymatgen.io.lammps.data.LammpsData | ~pymatgen.io.lammps.data.CombinedData | None = None, settings: dict = <factory>, calc_type: str = 'lammps', keep_stages: bool = True)[source]
                                                                                          +class BaseLammpsGenerator(inputfile: ~pymatgen.io.lammps.inputs.LammpsInputFile | None = None, template: str = <factory>, data: ~pymatgen.io.lammps.data.LammpsData | ~pymatgen.io.lammps.data.CombinedData | None = None, settings: dict = <factory>, calc_type: str = 'lammps', keep_stages: bool = True)[source]

                                                                                          Bases: InputGenerator

                                                                                          Base class to generate LAMMPS input sets. Uses template files for the input. The variables that can be changed @@ -959,7 +954,7 @@

                                                                                          Submodules
                                                                                          -template[source]
                                                                                          +template[source]

                                                                                          Path (string) to the template file used to create the InputFile for LAMMPS.

                                                                                          Type:
                                                                                          @@ -970,7 +965,7 @@

                                                                                          Submodules
                                                                                          -calc_type[source]
                                                                                          +calc_type[source]

                                                                                          Human-readable string used to briefly describe the type of computations performed by LAMMPS.

                                                                                          Type:
                                                                                          @@ -981,7 +976,7 @@

                                                                                          Submodules
                                                                                          -settings[source]
                                                                                          +settings[source]

                                                                                          Dictionary containing the values of the parameters to replace in the template.

                                                                                          Type:
                                                                                          @@ -992,7 +987,7 @@

                                                                                          Submodules
                                                                                          -keep_stages[source]
                                                                                          +keep_stages[source]

                                                                                          If True, the string is formatted in a block structure with stage names

                                                                                          Type:
                                                                                          @@ -1018,45 +1013,45 @@

                                                                                          Submoduleshttps://github.com/Matgenix/atomate2-lammps).

                                                                                          -calc_type: str = 'lammps'[source]
                                                                                          +calc_type: str = 'lammps'[source]
                                                                                          -data: LammpsData | CombinedData | None = None[source]
                                                                                          +data: LammpsData | CombinedData | None = None[source]
                                                                                          -get_input_set(structure: Structure | LammpsData | CombinedData) → LammpsInputSet[source]
                                                                                          +get_input_set(structure: Structure | LammpsData | CombinedData) → LammpsInputSet[source]

                                                                                          Generate a LammpsInputSet from the structure/data, tailored to the template file.

                                                                                          -inputfile: LammpsInputFile | None = None[source]
                                                                                          +inputfile: LammpsInputFile | None = None[source]
                                                                                          -keep_stages: bool = True[source]
                                                                                          +keep_stages: bool = True[source]
                                                                                          -settings: dict[source]
                                                                                          +settings: dict[source]
                                                                                          -template: str[source]
                                                                                          +template: str[source]

                                                                                          -class LammpsMinimization(template: str | None = None, units: str = 'metal', atom_style: str = 'full', dimension: int = 3, boundary: str = 'p p p', read_data: str = 'system.data', force_field: str = 'Unspecified force field!', keep_stages: bool = False)[source]
                                                                                          +class LammpsMinimization(template: str | None = None, units: str = 'metal', atom_style: str = 'full', dimension: int = 3, boundary: str = 'p p p', read_data: str = 'system.data', force_field: str = 'Unspecified force field!', keep_stages: bool = False)[source]

                                                                                          Bases: BaseLammpsGenerator

                                                                                          Generator that yields a LammpsInputSet tailored for minimizing the energy of a system by iteratively adjusting atom coordinates. @@ -1092,37 +1087,37 @@

                                                                                          Submodules
                                                                                          -property atom_style: str[source]
                                                                                          +property atom_style: str[source]

                                                                                          The argument of the command ‘atom_style’ passed to the generator.

                                                                                          -property boundary: str[source]
                                                                                          +property boundary: str[source]

                                                                                          The argument of the command ‘boundary’ passed to the generator.

                                                                                          -property dimension: int[source]
                                                                                          +property dimension: int[source]

                                                                                          The argument of the command ‘dimension’ passed to the generator.

                                                                                          -property force_field: str[source]
                                                                                          +property force_field: str[source]

                                                                                          The details of the force field commands passed to the generator.

                                                                                          -property read_data: str[source]
                                                                                          +property read_data: str[source]

                                                                                          The argument of the command ‘read_data’ passed to the generator.

                                                                                          -property units: str[source]
                                                                                          +property units: str[source]

                                                                                          The argument of the command ‘units’ passed to the generator.

                                                                                          @@ -1137,7 +1132,7 @@

                                                                                          Submoduleshttps://github.com/Matgenix/atomate2-lammps.

                                                                                          -class LammpsInputFile(stages: list | None = None)[source]
                                                                                          +class LammpsInputFile(stages: list | None = None)[source]

                                                                                          Bases: InputFile

                                                                                          LAMMPS input settings file such as in.lammps. Allows for LAMMPS input generation in line/stage wise manner. A stage @@ -1168,7 +1163,7 @@

                                                                                          ]

                                                                                          -add_commands(stage_name: str, commands: str | list[str] | dict) → None[source]
                                                                                          +add_commands(stage_name: str, commands: str | list[str] | dict) → None[source]

                                                                                          Method to add a LAMMPS commands and their arguments to a stage of the LammpsInputFile. The stage name should be provided: a default behavior is avoided here to avoid mistakes (e.g., the commands are added to the wrong stage).

                                                                                          @@ -1217,7 +1212,7 @@

                                                                                          )

                                                                                          -add_stage(stage: dict | None = None, commands: str | list[str] | dict[str, str | float] | None = None, stage_name: str | None = None, after_stage: str | int | None = None) → None[source]
                                                                                          +add_stage(stage: dict | None = None, commands: str | list[str] | dict[str, str | float] | None = None, stage_name: str | None = None, after_stage: str | int | None = None) → None[source]

                                                                                          Adds a new stage to the LammpsInputFile, either from a whole stage (dict) or from a stage_name and commands. Both ways are mutually exclusive.

                                                                                          Examples

                                                                                          @@ -1307,7 +1302,7 @@

                                                                                          ]

                                                                                          -append(lmp_input_file: LammpsInputFile) → None[source]
                                                                                          +append(lmp_input_file: LammpsInputFile) → None[source]

                                                                                          Appends a LammpsInputFile to another. The stages are merged, and the numbering of stages/comments is either kept the same or updated.

                                                                                          @@ -1319,7 +1314,7 @@

                                                                                          ]

                                                                                          -contains_command(command: str, stage_name: str | None = None) → bool[source]
                                                                                          +contains_command(command: str, stage_name: str | None = None) → bool[source]

                                                                                          Get whether a given command is present in the LammpsInputFile. A stage name can be given; in this case the search will happen only for this stage.

                                                                                          @@ -1340,7 +1335,7 @@

                                                                                          ]

                                                                                          -classmethod from_file(path: str | Path, ignore_comments: bool = False, keep_stages: bool = False) → Self[source]
                                                                                          +classmethod from_file(path: str | Path, ignore_comments: bool = False, keep_stages: bool = False) → Self[source]

                                                                                          Creates an InputFile object from a file.

                                                                                          Parameters:
                                                                                          @@ -1359,7 +1354,7 @@

                                                                                          ]

                                                                                          -classmethod from_str(contents: str, ignore_comments: bool = False, keep_stages: bool = False) → Self[source]
                                                                                          +classmethod from_str(contents: str, ignore_comments: bool = False, keep_stages: bool = False) → Self[source]

                                                                                          Helper method to parse string representation of LammpsInputFile. If you created the input file by hand, there is no guarantee that the representation will be perfect as it is difficult to account for all the cosmetic changes you @@ -1384,7 +1379,7 @@

                                                                                          ]

                                                                                          -get_args(command: str, stage_name: str | None = None) → list | str[source]
                                                                                          +get_args(command: str, stage_name: str | None = None) → list | str[source]

                                                                                          Given a command, returns the corresponding arguments (or list of arguments) in the LammpsInputFile. A stage name can be given; in this case the search will happen only for this stage. If a stage name is not given, the command will be searched for through all of them. @@ -1405,7 +1400,7 @@

                                                                                          ]

                                                                                          -get_str(ignore_comments: bool = False, keep_stages: bool = True) → str[source]
                                                                                          +get_str(ignore_comments: bool = False, keep_stages: bool = True) → str[source]

                                                                                          Generate and ² the string representation of the LammpsInputFile. Stages are separated by empty lines. The headers of the stages will be put in comments preceding each stage. @@ -1430,7 +1425,7 @@

                                                                                          ]

                                                                                          -merge_stages(stage_names: list[str]) → None[source]
                                                                                          +merge_stages(stage_names: list[str]) → None[source]

                                                                                          Merges multiple stages of a LammpsInputFile together. The merged stage will be at the same index as the first of the stages to be merged. The others will appear in the same order as provided in the list. Other non-merged stages will follow.

                                                                                          @@ -1443,20 +1438,20 @@

                                                                                          ]

                                                                                          -property ncomments: int[source]
                                                                                          +property ncomments: int[source]

                                                                                          The number of comments in the current LammpsInputFile. Includes the blocks of comments as well as inline comments (comment lines within blocks of LAMMPS commands).

                                                                                          -property nstages: int[source]
                                                                                          +property nstages: int[source]

                                                                                          The number of stages in the current LammpsInputFile.

                                                                                          -remove_command(command: str, stage_name: str | list[str] | None = None, remove_empty_stages: bool = True) → None[source]
                                                                                          +remove_command(command: str, stage_name: str | list[str] | None = None, remove_empty_stages: bool = True) → None[source]

                                                                                          Removes a given command from a given stage. If no stage is given, removes all occurrences of the command. In case removing a command completely empties a stage, the choice whether to keep this stage in the LammpsInputFile is given by remove_empty_stages.

                                                                                          @@ -1473,7 +1468,7 @@

                                                                                          ]

                                                                                          -remove_stage(stage_name: str) → None[source]
                                                                                          +remove_stage(stage_name: str) → None[source]

                                                                                          Removes a whole stage from the LammpsInputFile.

                                                                                          Parameters:
                                                                                          @@ -1484,7 +1479,7 @@

                                                                                          ]

                                                                                          -rename_stage(stage_name: str, new_name: str) → None[source]
                                                                                          +rename_stage(stage_name: str, new_name: str) → None[source]

                                                                                          Renames a stage stage_name from LammpsInputFile into new_name. First checks that the stage to rename is present, and that the new name is not already a stage name.

                                                                                          @@ -1500,7 +1495,7 @@

                                                                                          ]

                                                                                          -set_args(command: str, argument: str, stage_name: str | None = None, how: str | int | list[int] = 'all') → None[source]
                                                                                          +set_args(command: str, argument: str, stage_name: str | None = None, how: str | int | list[int] = 'all') → None[source]

                                                                                          Set the arguments for the given command to the given string. If the command is not found, nothing is done. Use LammpsInputFile.add_commands instead. If a stage name is specified, it will be replaced or set only for this stage. @@ -1523,13 +1518,13 @@

                                                                                          ]

                                                                                          -property stages_names: list[source]
                                                                                          +property stages_names: list[source]

                                                                                          List of names for all the stages present in stages.

                                                                                          -write_file(filename: str | PathLike, ignore_comments: bool = False, keep_stages: bool = True) → None[source]
                                                                                          +write_file(filename: str | PathLike, ignore_comments: bool = False, keep_stages: bool = True) → None[source]

                                                                                          Write LAMMPS input file.

                                                                                          Parameters:
                                                                                          @@ -1548,7 +1543,7 @@

                                                                                          ]

                                                                                          -class LammpsRun(script_template: str, settings: dict, data: LammpsData | str, script_filename: str)[source]
                                                                                          +class LammpsRun(script_template: str, settings: dict, data: LammpsData | str, script_filename: str)[source]

                                                                                          Bases: MSONable

                                                                                          Examples for various simple LAMMPS runs with given simulation box, force field and a few more settings. Experienced LAMMPS users should @@ -1573,7 +1568,7 @@

                                                                                          ]

                                                                                          -classmethod md(data: LammpsData | str, force_field: str, temperature: float, nsteps: int, other_settings: dict | None = None) → LammpsRun[source]
                                                                                          +classmethod md(data: LammpsData | str, force_field: str, temperature: float, nsteps: int, other_settings: dict | None = None) → LammpsRun[source]

                                                                                          Example for a simple MD run based on template md.template.

                                                                                          Parameters:
                                                                                          @@ -1593,7 +1588,7 @@

                                                                                          ]

                                                                                          -write_inputs(output_dir: str, **kwargs) → None[source]
                                                                                          +write_inputs(output_dir: str, **kwargs) → None[source]

                                                                                          Write all input files (input script, and data if needed). Other supporting files are not handled at this moment.

                                                                                          @@ -1610,7 +1605,7 @@

                                                                                          ]

                                                                                          -class LammpsTemplateGen[source]
                                                                                          +class LammpsTemplateGen[source]

                                                                                          Bases: TemplateInputGen

                                                                                          Create an InputSet object for a LAMMPS run based on a template file. The input script is constructed by substituting variables into placeholders @@ -1623,7 +1618,7 @@

                                                                                          ]

                                                                                          -get_input_set(script_template: PathLike, settings: dict | None = None, script_filename: str = 'in.lammps', data: LammpsData | CombinedData | None = None, data_filename: str = 'system.data') → InputSet[source]
                                                                                          +get_input_set(script_template: PathLike, settings: dict | None = None, script_filename: str = 'in.lammps', data: LammpsData | CombinedData | None = None, data_filename: str = 'system.data') → InputSet[source]
                                                                                          Parameters:
                                                                                            @@ -1647,7 +1642,7 @@

                                                                                            ]

                                                                                            -write_lammps_inputs(output_dir: str, script_template: str, settings: dict | None = None, data: LammpsData | str | None = None, script_filename: str = 'in.lammps', make_dir_if_not_present: bool = True, **kwargs) → None[source]
                                                                                            +write_lammps_inputs(output_dir: str, script_template: str, settings: dict | None = None, data: LammpsData | str | None = None, script_filename: str = 'in.lammps', make_dir_if_not_present: bool = True, **kwargs) → None[source]

                                                                                            Write input files for a LAMMPS run. Input script is constructed from a str template with placeholders to be filled by custom settings. Data file is either written from a LammpsData @@ -1726,7 +1721,7 @@

                                                                                            ]

                                                                                            -class LammpsDump(timestep: int, natoms: int, box: LammpsBox, data: DataFrame)[source]
                                                                                            +class LammpsDump(timestep: int, natoms: int, box: LammpsBox, data: DataFrame)[source]

                                                                                            Bases: MSONable

                                                                                            Object for representing dump data for a single snapshot.

                                                                                            Base constructor.

                                                                                            @@ -1742,13 +1737,13 @@

                                                                                            ]

                                                                                            -as_dict() → dict[str, Any][source]
                                                                                            +as_dict() → dict[str, Any][source]

                                                                                            Get MSONable dict.

                                                                                            -classmethod from_dict(dct: dict) → Self[source]
                                                                                            +classmethod from_dict(dct: dict) → Self[source]
                                                                                            Parameters:

                                                                                            dct (dict) – Dict representation.

                                                                                            @@ -1761,7 +1756,7 @@

                                                                                            ]

                                                                                            -classmethod from_str(string: str) → Self[source]
                                                                                            +classmethod from_str(string: str) → Self[source]

                                                                                            Constructor from string parsing.

                                                                                            Parameters:
                                                                                            @@ -1774,7 +1769,7 @@

                                                                                            ]

                                                                                            -parse_lammps_dumps(file_pattern)[source]
                                                                                            +parse_lammps_dumps(file_pattern)[source]

                                                                                            Generator that parses dump file(s).

                                                                                            Parameters:
                                                                                            @@ -1790,7 +1785,7 @@

                                                                                            ]

                                                                                            -parse_lammps_log(filename: str = 'log.lammps') → list[DataFrame][source]
                                                                                            +parse_lammps_log(filename: str = 'log.lammps') → list[DataFrame][source]

                                                                                            Parses log file with focus on thermo data. Both one and multi line formats are supported. Any incomplete runs (no “Loop time” marker) will not be parsed.

                                                                                            @@ -1819,7 +1814,7 @@

                                                                                            ]

                                                                                            https://github.com/Matgenix/atomate2-lammps).

                                                                                            -class LammpsInputSet(inputfile: LammpsInputFile | str, data: LammpsData | CombinedData, calc_type: str = '', template_file: PathLike = '', keep_stages: bool = False)[source]
                                                                                            +class LammpsInputSet(inputfile: LammpsInputFile | str, data: LammpsData | CombinedData, calc_type: str = '', template_file: PathLike = '', keep_stages: bool = False)[source]

                                                                                            Bases: InputSet

                                                                                            Container class for all LAMMPS inputs. This class is intended to provide general functionality that can be customized to many purposes. @@ -1845,7 +1840,7 @@

                                                                                            ]

                                                                                            -classmethod from_directory(directory: PathLike, keep_stages: bool = False) → Self[source]
                                                                                            +classmethod from_directory(directory: PathLike, keep_stages: bool = False) → Self[source]

                                                                                            Construct a LammpsInputSet from a directory of two or more files.

                                                                                            TODO: accept directories with only the input file, that should include the structure as well.

                                                                                            @@ -1861,7 +1856,7 @@

                                                                                            ]

                                                                                            -validate() → bool[source]
                                                                                            +validate() → bool[source]

                                                                                            A place to implement basic checks to verify the validity of an input set. Can be as simple or as complex as desired. Will raise a NotImplementedError unless overloaded by the inheriting class.

                                                                                            @@ -1875,7 +1870,7 @@

                                                                                            ]

                                                                                            This module defines utility classes and functions.

                                                                                            -class LammpsRunner(input_filename: str = 'lammps.in', bin: str = 'lammps')[source]
                                                                                            +class LammpsRunner(input_filename: str = 'lammps.in', bin: str = 'lammps')[source]

                                                                                            Bases: object

                                                                                            LAMMPS wrapper.

                                                                                            @@ -1888,7 +1883,7 @@

                                                                                            ]

                                                                                            -run() → tuple[bytes, bytes][source]
                                                                                            +run() → tuple[bytes, bytes][source]

                                                                                            Write the input/data files and run LAMMPS.

                                                                                            @@ -1896,7 +1891,7 @@

                                                                                            ]

                                                                                            -class PackmolRunner(mols: list, param_list: list, input_file: str = 'pack.inp', tolerance: float = 2.0, filetype: str = 'xyz', control_params: dict | None = None, auto_box: bool = True, output_file: str = 'packed.xyz', bin: str = 'packmol')[source]
                                                                                            +class PackmolRunner(mols: list, param_list: list, input_file: str = 'pack.inp', tolerance: float = 2.0, filetype: str = 'xyz', control_params: dict | None = None, auto_box: bool = True, output_file: str = 'packed.xyz', bin: str = 'packmol')[source]

                                                                                            Bases: object

                                                                                            Wrapper for the Packmol software that can be used to pack various types of molecules into a one single unit.

                                                                                            @@ -1918,7 +1913,7 @@

                                                                                            ]

                                                                                            -convert_obatoms_to_molecule(atoms: Sequence, residue_name: str | None = None, site_property: str = 'ff_map') → Molecule[source]
                                                                                            +convert_obatoms_to_molecule(atoms: Sequence, residue_name: str | None = None, site_property: str = 'ff_map') → Molecule[source]

                                                                                            Convert list of openbabel atoms to Molecule.

                                                                                            Parameters:
                                                                                            @@ -1937,7 +1932,7 @@

                                                                                            ]

                                                                                            -restore_site_properties(site_property: str = 'ff_map', filename: str | None = None) → Molecule[source]
                                                                                            +restore_site_properties(site_property: str = 'ff_map', filename: str | None = None) → Molecule[source]

                                                                                            Restore the site properties for the final packed molecule.

                                                                                            Parameters:
                                                                                            @@ -1954,7 +1949,7 @@

                                                                                            ]

                                                                                            -run(site_property: str | None = None) → Molecule[source]
                                                                                            +run(site_property: str | None = None) → Molecule[source]

                                                                                            Write the input file to the scratch directory, run packmol and return the packed molecule to the current working directory.

                                                                                            @@ -1970,7 +1965,7 @@

                                                                                            ]

                                                                                            -static write_pdb(mol: Molecule, filename: str, name: str | None = None, num=None) → None[source]
                                                                                            +static write_pdb(mol: Molecule, filename: str, name: str | None = None, num=None) → None[source]

                                                                                            Dump the molecule into pdb file with custom residue name and number.

                                                                                            @@ -1978,7 +1973,7 @@

                                                                                            ]

                                                                                            -class Polymer(start_monomer: Molecule, s_head: int, s_tail: int, monomer: Molecule, head: int, tail: int, end_monomer: Molecule, e_head: int, e_tail: int, n_units: int, link_distance: float = 1.0, linear_chain: bool = False)[source]
                                                                                            +class Polymer(start_monomer: Molecule, s_head: int, s_tail: int, monomer: Molecule, head: int, tail: int, end_monomer: Molecule, e_head: int, e_tail: int, n_units: int, link_distance: float = 1.0, linear_chain: bool = False)[source]

                                                                                            Bases: object

                                                                                            Generate polymer chain via Random walk. At each position there are a total of 5 possible moves(excluding the previous direction).

                                                                                            diff --git a/docs/pymatgen.io.lobster.html b/docs/pymatgen.io.lobster.html index 9e83310032f..83228e4ef6d 100644 --- a/docs/pymatgen.io.lobster.html +++ b/docs/pymatgen.io.lobster.html @@ -1,25 +1,23 @@ + + - pymatgen.io.lobster package — pymatgen 2025.1.23 documentation + pymatgen.io.lobster package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                            - 2025.1.23 -
                                                                                            @@ -317,7 +312,7 @@

                                                                                            Submodules
                                                                                            -class Lobsterin(settingsdict: dict)[source]
                                                                                            +class Lobsterin(settingsdict: dict)[source]

                                                                                            Bases: UserDict, MSONable

                                                                                            Handle and generate lobsterin files. Furthermore, it can also modify INCAR files for LOBSTER, generate KPOINTS files for fatband calculations in LOBSTER, @@ -331,38 +326,38 @@

                                                                                            Submodules
                                                                                            -AVAILABLE_KEYWORDS: ClassVar[dict[str, str]] = {'autorotate': 'autoRotate', 'bandwisespilling': 'bandwiseSpilling', 'basisfunctions': 'basisfunctions', 'basisrotation': 'basisRotation', 'basisset': 'basisSet', 'bwdf': 'BWDF', 'bwdfcohp': 'BWDFCOHP', 'cobibetween': 'cobiBetween', 'cohpbetween': 'cohpbetween', 'cohpendenergy': 'COHPendEnergy', 'cohpgenerator': 'cohpGenerator', 'cohpstartenergy': 'COHPstartEnergy', 'cohpsteps': 'COHPSteps', 'createfatband': 'createFatband', 'customstoforatom': 'customSTOforAtom', 'densityofenergy': 'DensityOfEnergy', 'donotignoreexcessivebands': 'doNotIgnoreExcessiveBands', 'donotorthogonalizebasis': 'doNotOrthogonalizeBasis', 'donotuseabsolutespilling': 'doNotUseAbsoluteSpilling', 'ewaldsum': 'EwaldSum', 'forceenergyrange': 'forceEnergyRange', 'forcev1hmatrix': 'forceV1HMatrix', 'gaussiansmearingwidth': 'gaussianSmearingWidth', 'gridbufferforprinting': 'gridBufferForPrinting', 'griddensityforprinting': 'gridDensityForPrinting', 'kpointwisespilling': 'kpointwiseSpilling', 'kspacecohp': 'kSpaceCOHP', 'loadprojectionfromfile': 'loadProjectionFromFile', 'lsodos': 'LSODOS', 'nofftforvisualization': 'noFFTforVisualization', 'nomemorymappedfiles': 'noMemoryMappedFiles', 'onlyreadvasprun.xml': 'onlyReadVasprun.xml', 'printlcaorealspacewavefunction': 'printLCAORealSpaceWavefunction', 'printlmosonatoms': 'printLmosOnAtoms', 'printlmosonatomswriteatomicdensities': 'printLmosOnAtomswriteAtomicDensities', 'printmofeatomwise': 'printMofeAtomWise', 'printmofemoleculewise': 'printMofeMoleculeWise', 'printpawrealspacewavefunction': 'printPAWRealSpaceWavefunction', 'printtotalspilling': 'printTotalSpilling', 'realspacehamiltonian': 'realspaceHamiltonian', 'realspaceoverlap': 'realspaceOverlap', 'rmsp': 'RMSp', 'saveprojectiontofile': 'saveProjectionToFile', 'skipcar': 'skipCar', 'skipcobi': 'skipcobi', 'skipcohp': 'skipcohp', 'skipcoop': 'skipcoop', 'skipdos': 'skipdos', 'skipgrosspopulation': 'skipGrossPopulation', 'skipmadelungenergy': 'skipMadelungEnergy', 'skipmofe': 'skipMOFE', 'skipmolecularorbitals': 'skipMolecularOrbitals', 'skippaworthonormalitytest': 'skipPAWOrthonormalityTest', 'skippopulationanalysis': 'skipPopulationAnalysis', 'skipprojection': 'skipProjection', 'skipreorthonormalization': 'skipReOrthonormalization', 'usedecimalplaces': 'useDecimalPlaces', 'useoriginaltetrahedronmethod': 'useOriginalTetrahedronMethod', 'userecommendedbasisfunctions': 'userecommendedbasisfunctions', 'writeatomicorbitals': 'writeAtomicOrbitals', 'writebasisfunctions': 'writeBasisFunctions', 'writematricestofile': 'writeMatricesToFile'}[source]
                                                                                            +AVAILABLE_KEYWORDS: ClassVar[dict[str, str]] = {'autorotate': 'autoRotate', 'bandwisespilling': 'bandwiseSpilling', 'basisfunctions': 'basisfunctions', 'basisrotation': 'basisRotation', 'basisset': 'basisSet', 'bwdf': 'BWDF', 'bwdfcohp': 'BWDFCOHP', 'cobibetween': 'cobiBetween', 'cohpbetween': 'cohpbetween', 'cohpendenergy': 'COHPendEnergy', 'cohpgenerator': 'cohpGenerator', 'cohpstartenergy': 'COHPstartEnergy', 'cohpsteps': 'COHPSteps', 'createfatband': 'createFatband', 'customstoforatom': 'customSTOforAtom', 'densityofenergy': 'DensityOfEnergy', 'donotignoreexcessivebands': 'doNotIgnoreExcessiveBands', 'donotorthogonalizebasis': 'doNotOrthogonalizeBasis', 'donotuseabsolutespilling': 'doNotUseAbsoluteSpilling', 'ewaldsum': 'EwaldSum', 'forceenergyrange': 'forceEnergyRange', 'forcev1hmatrix': 'forceV1HMatrix', 'gaussiansmearingwidth': 'gaussianSmearingWidth', 'gridbufferforprinting': 'gridBufferForPrinting', 'griddensityforprinting': 'gridDensityForPrinting', 'kpointwisespilling': 'kpointwiseSpilling', 'kspacecohp': 'kSpaceCOHP', 'loadprojectionfromfile': 'loadProjectionFromFile', 'lsodos': 'LSODOS', 'nofftforvisualization': 'noFFTforVisualization', 'nomemorymappedfiles': 'noMemoryMappedFiles', 'onlyreadvasprun.xml': 'onlyReadVasprun.xml', 'printlcaorealspacewavefunction': 'printLCAORealSpaceWavefunction', 'printlmosonatoms': 'printLmosOnAtoms', 'printlmosonatomswriteatomicdensities': 'printLmosOnAtomswriteAtomicDensities', 'printmofeatomwise': 'printMofeAtomWise', 'printmofemoleculewise': 'printMofeMoleculeWise', 'printpawrealspacewavefunction': 'printPAWRealSpaceWavefunction', 'printtotalspilling': 'printTotalSpilling', 'realspacehamiltonian': 'realspaceHamiltonian', 'realspaceoverlap': 'realspaceOverlap', 'rmsp': 'RMSp', 'saveprojectiontofile': 'saveProjectionToFile', 'skipcar': 'skipCar', 'skipcobi': 'skipcobi', 'skipcohp': 'skipcohp', 'skipcoop': 'skipcoop', 'skipdos': 'skipdos', 'skipgrosspopulation': 'skipGrossPopulation', 'skipmadelungenergy': 'skipMadelungEnergy', 'skipmofe': 'skipMOFE', 'skipmolecularorbitals': 'skipMolecularOrbitals', 'skippaworthonormalitytest': 'skipPAWOrthonormalityTest', 'skippopulationanalysis': 'skipPopulationAnalysis', 'skipprojection': 'skipProjection', 'skipreorthonormalization': 'skipReOrthonormalization', 'usedecimalplaces': 'useDecimalPlaces', 'useoriginaltetrahedronmethod': 'useOriginalTetrahedronMethod', 'userecommendedbasisfunctions': 'userecommendedbasisfunctions', 'writeatomicorbitals': 'writeAtomicOrbitals', 'writebasisfunctions': 'writeBasisFunctions', 'writematricestofile': 'writeMatricesToFile'}[source]

                                                                                            -BOOLEAN_KEYWORDS: ClassVar[dict[str, str]] = {'autorotate': 'autoRotate', 'bandwisespilling': 'bandwiseSpilling', 'bwdf': 'BWDF', 'bwdfcohp': 'BWDFCOHP', 'densityofenergy': 'DensityOfEnergy', 'donotignoreexcessivebands': 'doNotIgnoreExcessiveBands', 'donotorthogonalizebasis': 'doNotOrthogonalizeBasis', 'donotuseabsolutespilling': 'doNotUseAbsoluteSpilling', 'forceenergyrange': 'forceEnergyRange', 'forcev1hmatrix': 'forceV1HMatrix', 'kpointwisespilling': 'kpointwiseSpilling', 'loadprojectionfromfile': 'loadProjectionFromFile', 'lsodos': 'LSODOS', 'nofftforvisualization': 'noFFTforVisualization', 'nomemorymappedfiles': 'noMemoryMappedFiles', 'onlyreadvasprun.xml': 'onlyReadVasprun.xml', 'printlmosonatoms': 'printLmosOnAtoms', 'printmofeatomwise': 'printMofeAtomWise', 'printmofemoleculewise': 'printMofeMoleculeWise', 'printtotalspilling': 'printTotalSpilling', 'rmsp': 'RMSp', 'saveprojectiontofile': 'saveProjectionToFile', 'skipcar': 'skipCar', 'skipcobi': 'skipcobi', 'skipcohp': 'skipcohp', 'skipcoop': 'skipcoop', 'skipdos': 'skipdos', 'skipgrosspopulation': 'skipGrossPopulation', 'skipmadelungenergy': 'skipMadelungEnergy', 'skipmofe': 'skipMOFE', 'skipmolecularorbitals': 'skipMolecularOrbitals', 'skippaworthonormalitytest': 'skipPAWOrthonormalityTest', 'skippopulationanalysis': 'skipPopulationAnalysis', 'skipprojection': 'skipProjection', 'skipreorthonormalization': 'skipReOrthonormalization', 'useoriginaltetrahedronmethod': 'useOriginalTetrahedronMethod', 'userecommendedbasisfunctions': 'userecommendedbasisfunctions', 'writeatomicorbitals': 'writeAtomicOrbitals', 'writebasisfunctions': 'writeBasisFunctions', 'writematricestofile': 'writeMatricesToFile'}[source]
                                                                                            +BOOLEAN_KEYWORDS: ClassVar[dict[str, str]] = {'autorotate': 'autoRotate', 'bandwisespilling': 'bandwiseSpilling', 'bwdf': 'BWDF', 'bwdfcohp': 'BWDFCOHP', 'densityofenergy': 'DensityOfEnergy', 'donotignoreexcessivebands': 'doNotIgnoreExcessiveBands', 'donotorthogonalizebasis': 'doNotOrthogonalizeBasis', 'donotuseabsolutespilling': 'doNotUseAbsoluteSpilling', 'forceenergyrange': 'forceEnergyRange', 'forcev1hmatrix': 'forceV1HMatrix', 'kpointwisespilling': 'kpointwiseSpilling', 'loadprojectionfromfile': 'loadProjectionFromFile', 'lsodos': 'LSODOS', 'nofftforvisualization': 'noFFTforVisualization', 'nomemorymappedfiles': 'noMemoryMappedFiles', 'onlyreadvasprun.xml': 'onlyReadVasprun.xml', 'printlmosonatoms': 'printLmosOnAtoms', 'printmofeatomwise': 'printMofeAtomWise', 'printmofemoleculewise': 'printMofeMoleculeWise', 'printtotalspilling': 'printTotalSpilling', 'rmsp': 'RMSp', 'saveprojectiontofile': 'saveProjectionToFile', 'skipcar': 'skipCar', 'skipcobi': 'skipcobi', 'skipcohp': 'skipcohp', 'skipcoop': 'skipcoop', 'skipdos': 'skipdos', 'skipgrosspopulation': 'skipGrossPopulation', 'skipmadelungenergy': 'skipMadelungEnergy', 'skipmofe': 'skipMOFE', 'skipmolecularorbitals': 'skipMolecularOrbitals', 'skippaworthonormalitytest': 'skipPAWOrthonormalityTest', 'skippopulationanalysis': 'skipPopulationAnalysis', 'skipprojection': 'skipProjection', 'skipreorthonormalization': 'skipReOrthonormalization', 'useoriginaltetrahedronmethod': 'useOriginalTetrahedronMethod', 'userecommendedbasisfunctions': 'userecommendedbasisfunctions', 'writeatomicorbitals': 'writeAtomicOrbitals', 'writebasisfunctions': 'writeBasisFunctions', 'writematricestofile': 'writeMatricesToFile'}[source]
                                                                                            -FLOAT_KEYWORDS: ClassVar[dict[str, str]] = {'basisrotation': 'basisRotation', 'cohpendenergy': 'COHPendEnergy', 'cohpstartenergy': 'COHPstartEnergy', 'cohpsteps': 'COHPSteps', 'gaussiansmearingwidth': 'gaussianSmearingWidth', 'gridbufferforprinting': 'gridBufferForPrinting', 'griddensityforprinting': 'gridDensityForPrinting', 'usedecimalplaces': 'useDecimalPlaces'}[source]
                                                                                            +FLOAT_KEYWORDS: ClassVar[dict[str, str]] = {'basisrotation': 'basisRotation', 'cohpendenergy': 'COHPendEnergy', 'cohpstartenergy': 'COHPstartEnergy', 'cohpsteps': 'COHPSteps', 'gaussiansmearingwidth': 'gaussianSmearingWidth', 'gridbufferforprinting': 'gridBufferForPrinting', 'griddensityforprinting': 'gridDensityForPrinting', 'usedecimalplaces': 'useDecimalPlaces'}[source]
                                                                                            -LIST_KEYWORDS: ClassVar[dict[str, str]] = {'basisfunctions': 'basisfunctions', 'cobibetween': 'cobiBetween', 'cohpbetween': 'cohpbetween', 'createfatband': 'createFatband', 'customstoforatom': 'customSTOforAtom', 'printlmosonatomswriteatomicdensities': 'printLmosOnAtomswriteAtomicDensities'}[source]
                                                                                            +LIST_KEYWORDS: ClassVar[dict[str, str]] = {'basisfunctions': 'basisfunctions', 'cobibetween': 'cobiBetween', 'cohpbetween': 'cohpbetween', 'createfatband': 'createFatband', 'customstoforatom': 'customSTOforAtom', 'printlmosonatomswriteatomicdensities': 'printLmosOnAtomswriteAtomicDensities'}[source]
                                                                                            -STRING_KEYWORDS: ClassVar[dict[str, str]] = {'basisset': 'basisSet', 'cohpgenerator': 'cohpGenerator', 'ewaldsum': 'EwaldSum', 'kspacecohp': 'kSpaceCOHP', 'printlcaorealspacewavefunction': 'printLCAORealSpaceWavefunction', 'printpawrealspacewavefunction': 'printPAWRealSpaceWavefunction', 'realspacehamiltonian': 'realspaceHamiltonian', 'realspaceoverlap': 'realspaceOverlap'}[source]
                                                                                            +STRING_KEYWORDS: ClassVar[dict[str, str]] = {'basisset': 'basisSet', 'cohpgenerator': 'cohpGenerator', 'ewaldsum': 'EwaldSum', 'kspacecohp': 'kSpaceCOHP', 'printlcaorealspacewavefunction': 'printLCAORealSpaceWavefunction', 'printpawrealspacewavefunction': 'printPAWRealSpaceWavefunction', 'realspacehamiltonian': 'realspaceHamiltonian', 'realspaceoverlap': 'realspaceOverlap'}[source]
                                                                                            -as_dict() → dict[source]
                                                                                            +as_dict() → dict[source]

                                                                                            MSONable dict.

                                                                                            -diff(other: Self) → dict[str, dict[str, Any]][source]
                                                                                            +diff(other: Self) → dict[str, dict[str, Any]][source]

                                                                                            Compare two Lobsterin and find which parameters are the same. Similar to the diff method of Incar.

                                                                                            @@ -380,7 +375,7 @@

                                                                                            Submodules
                                                                                            -classmethod from_dict(dct: dict) → Self[source]
                                                                                            +classmethod from_dict(dct: dict) → Self[source]
                                                                                            Parameters:

                                                                                            dct (dict) – Dict representation.

                                                                                            @@ -393,7 +388,7 @@

                                                                                            Submodules
                                                                                            -classmethod from_file(lobsterin: PathLike) → Self[source]
                                                                                            +classmethod from_file(lobsterin: PathLike) → Self[source]

                                                                                            Create Lobsterin from lobsterin file.

                                                                                            Parameters:
                                                                                            @@ -407,7 +402,7 @@

                                                                                            Submodules
                                                                                            -static get_all_possible_basis_functions(structure: Structure, potcar_symbols: list[str], address_basis_file_min: PathLike | None = None, address_basis_file_max: PathLike | None = None) → list[dict][source]
                                                                                            +static get_all_possible_basis_functions(structure: Structure, potcar_symbols: list[str], address_basis_file_min: PathLike | None = None, address_basis_file_max: PathLike | None = None) → list[dict][source]
                                                                                            Parameters:
                                                                                              @@ -432,7 +427,7 @@

                                                                                              Submodules
                                                                                              -static get_basis(structure: Structure, potcar_symbols: list[str], address_basis_file: PathLike | None = None) → list[str][source]
                                                                                              +static get_basis(structure: Structure, potcar_symbols: list[str], address_basis_file: PathLike | None = None) → list[str][source]

                                                                                              Get the basis functions from given potcar_symbols, e.g., [“Fe_pv”, “Si”].

                                                                                              Parameters:
                                                                                              @@ -450,7 +445,7 @@

                                                                                              Submodules
                                                                                              -classmethod standard_calculations_from_vasp_files(POSCAR_input: PathLike = 'POSCAR', INCAR_input: PathLike = 'INCAR', POTCAR_input: PathLike | None = None, Vasprun_output: PathLike = 'vasprun.xml', dict_for_basis: dict | None = None, option: str = 'standard') → Self[source]
                                                                                              +classmethod standard_calculations_from_vasp_files(POSCAR_input: PathLike = 'POSCAR', INCAR_input: PathLike = 'INCAR', POTCAR_input: PathLike | None = None, Vasprun_output: PathLike = 'vasprun.xml', dict_for_basis: dict | None = None, option: str = 'standard') → Self[source]

                                                                                              Generate lobsterin with standard settings.

                                                                                              Parameters:
                                                                                              @@ -482,7 +477,7 @@

                                                                                              Submodules
                                                                                              -write_INCAR(incar_input: PathLike = 'INCAR', incar_output: PathLike = 'INCAR.lobster', poscar_input: PathLike = 'POSCAR', isym: Literal[-1, 0] = 0, further_settings: dict | None = None) → None[source]
                                                                                              +write_INCAR(incar_input: PathLike = 'INCAR', incar_output: PathLike = 'INCAR.lobster', poscar_input: PathLike = 'POSCAR', isym: Literal[-1, 0] = 0, further_settings: dict | None = None) → None[source]

                                                                                              Write INCAR file. Will only make the run static, insert NBANDS, set ISYM=0, LWAVE=True and you have to check for the rest.

                                                                                              @@ -500,7 +495,7 @@

                                                                                              Submodules
                                                                                              -static write_KPOINTS(POSCAR_input: PathLike = 'POSCAR', KPOINTS_output: PathLike = 'KPOINTS.lobster', reciprocal_density: int = 100, isym: Literal[-1, 0] = 0, from_grid: bool = False, input_grid: Tuple3Ints = (5, 5, 5), line_mode: bool = True, kpoints_line_density: int = 20, symprec: float = 0.01) → None[source]
                                                                                              +static write_KPOINTS(POSCAR_input: PathLike = 'POSCAR', KPOINTS_output: PathLike = 'KPOINTS.lobster', reciprocal_density: int = 100, isym: Literal[-1, 0] = 0, from_grid: bool = False, input_grid: Tuple3Ints = (5, 5, 5), line_mode: bool = True, kpoints_line_density: int = 20, symprec: float = 0.01) → None[source]

                                                                                              Write a gamma-centered KPOINTS file for LOBSTER.

                                                                                              Parameters:
                                                                                              @@ -522,7 +517,7 @@

                                                                                              Submodules
                                                                                              -static write_POSCAR_with_standard_primitive(POSCAR_input: PathLike = 'POSCAR', POSCAR_output: PathLike = 'POSCAR.lobster', symprec: float = 0.01) → None[source]
                                                                                              +static write_POSCAR_with_standard_primitive(POSCAR_input: PathLike = 'POSCAR', POSCAR_output: PathLike = 'POSCAR.lobster', symprec: float = 0.01) → None[source]

                                                                                              Write a POSCAR with the standard primitive cell. This is needed to arrive at the correct kpath.

                                                                                              @@ -538,7 +533,7 @@

                                                                                              Submodules
                                                                                              -write_lobsterin(path: PathLike = 'lobsterin', overwritedict: dict | None = None) → None[source]
                                                                                              +write_lobsterin(path: PathLike = 'lobsterin', overwritedict: dict | None = None) → None[source]

                                                                                              Write a lobsterin file, and recover keys to Camel case.

                                                                                              Parameters:
                                                                                              @@ -554,7 +549,7 @@

                                                                                              Submodules
                                                                                              -get_all_possible_basis_combinations(min_basis: list, max_basis: list) → list[list[str]][source]
                                                                                              +get_all_possible_basis_combinations(min_basis: list, max_basis: list) → list[list[str]][source]

                                                                                              Get all possible basis combinations.

                                                                                              Parameters:
                                                                                              @@ -585,7 +580,7 @@

                                                                                              Submodules
                                                                                              -class ICOHPNeighborsInfo(total_icohp: float, list_icohps: list[float], n_bonds: int, labels: list[str], atoms: list[list[str]], central_isites: list[int] | None)[source]
                                                                                              +class ICOHPNeighborsInfo(total_icohp: float, list_icohps: list[float], n_bonds: int, labels: list[str], atoms: list[list[str]], central_isites: list[int] | None)[source]

                                                                                              Bases: NamedTuple

                                                                                              Tuple to record information on relevant bonds.

                                                                                              @@ -605,37 +600,37 @@

                                                                                              Submodules
                                                                                              -atoms: list[list[str]][source]
                                                                                              +atoms: list[list[str]][source]

                                                                                              Alias for field number 4

                                                                                              -central_isites: list[int] | None[source]
                                                                                              +central_isites: list[int] | None[source]

                                                                                              Alias for field number 5

                                                                                              -labels: list[str][source]
                                                                                              +labels: list[str][source]

                                                                                              Alias for field number 3

                                                                                              -list_icohps: list[float][source]
                                                                                              +list_icohps: list[float][source]

                                                                                              Alias for field number 1

                                                                                              -n_bonds: int[source]
                                                                                              +n_bonds: int[source]

                                                                                              Alias for field number 2

                                                                                              -total_icohp: float[source]
                                                                                              +total_icohp: float[source]

                                                                                              Alias for field number 0

                                                                                              @@ -643,7 +638,7 @@

                                                                                              Submodules
                                                                                              -class LobsterLightStructureEnvironments(strategy, coordination_environments=None, all_nbs_sites=None, neighbors_sets=None, structure=None, valences=None, valences_origin=None)[source]
                                                                                              +class LobsterLightStructureEnvironments(strategy, coordination_environments=None, all_nbs_sites=None, neighbors_sets=None, structure=None, valences=None, valences_origin=None)[source]

                                                                                              Bases: LightStructureEnvironments

                                                                                              Store LightStructureEnvironments based on LOBSTER outputs.

                                                                                              Constructor for the LightStructureEnvironments object.

                                                                                              @@ -663,7 +658,7 @@

                                                                                              Submodules
                                                                                              -as_dict() → dict[str, Any][source]
                                                                                              +as_dict() → dict[str, Any][source]

                                                                                              Bson-serializable dict representation of the object.

                                                                                              Returns:
                                                                                              @@ -674,7 +669,7 @@

                                                                                              Submodules
                                                                                              -classmethod from_Lobster(list_ce_symbol: list[str], list_csm: list[float], list_permutation: list, list_neighsite: list[PeriodicSite], list_neighisite: list[list[int]], structure: Structure, valences: list[float] | None = None) → Self[source]
                                                                                              +classmethod from_Lobster(list_ce_symbol: list[str], list_csm: list[float], list_permutation: list, list_neighsite: list[PeriodicSite], list_neighisite: list[list[int]], structure: Structure, valences: list[float] | None = None) → Self[source]

                                                                                              Set up a LightStructureEnvironments from LOBSTER.

                                                                                              Parameters:
                                                                                              @@ -696,7 +691,7 @@

                                                                                              Submodules
                                                                                              -property uniquely_determines_coordination_environments: Literal[True][source]
                                                                                              +property uniquely_determines_coordination_environments: Literal[True][source]

                                                                                              Whether the coordination environments are uniquely determined.

                                                                                              @@ -704,7 +699,7 @@

                                                                                              Submodules
                                                                                              -class LobsterNeighbors(structure: Structure, filename_icohp: PathLike | None = 'ICOHPLIST.lobster', obj_icohp: Icohplist | None = None, are_coops: bool = False, are_cobis: bool = False, valences: list[float] | None = None, limits: tuple[float, float] | None = None, additional_condition: Literal[0, 1, 2, 3, 4, 5, 6] = 0, only_bonds_to: list[str] | None = None, perc_strength_icohp: float = 0.15, noise_cutoff: float = 0.1, valences_from_charges: bool = False, filename_charge: PathLike | None = None, obj_charge: Charge | None = None, which_charge: Literal['Mulliken', 'Loewdin'] = 'Mulliken', adapt_extremum_to_add_cond: bool = False, add_additional_data_sg: bool = False, filename_blist_sg1: PathLike | None = None, filename_blist_sg2: PathLike | None = None, id_blist_sg1: Literal['icoop', 'icobi'] = 'icoop', id_blist_sg2: Literal['icoop', 'icobi'] = 'icobi')[source]
                                                                                              +class LobsterNeighbors(structure: Structure, filename_icohp: PathLike | None = 'ICOHPLIST.lobster', obj_icohp: Icohplist | None = None, are_coops: bool = False, are_cobis: bool = False, valences: list[float] | None = None, limits: tuple[float, float] | None = None, additional_condition: Literal[0, 1, 2, 3, 4, 5, 6] = 0, only_bonds_to: list[str] | None = None, perc_strength_icohp: float = 0.15, noise_cutoff: float = 0.1, valences_from_charges: bool = False, filename_charge: PathLike | None = None, obj_charge: Charge | None = None, which_charge: Literal['Mulliken', 'Loewdin'] = 'Mulliken', adapt_extremum_to_add_cond: bool = False, add_additional_data_sg: bool = False, filename_blist_sg1: PathLike | None = None, filename_blist_sg2: PathLike | None = None, id_blist_sg1: Literal['icoop', 'icobi'] = 'icoop', id_blist_sg2: Literal['icoop', 'icobi'] = 'icobi')[source]

                                                                                              Bases: NearNeighbors

                                                                                              This class combines capabilities from LocalEnv and ChemEnv to determine coordination environments based on bonding analysis.

                                                                                              @@ -755,7 +750,7 @@

                                                                                              Submodules
                                                                                              -property anion_types: set[Element][source]
                                                                                              +property anion_types: set[Element][source]

                                                                                              The set of anion types in crystal structure.

                                                                                              Returns:
                                                                                              @@ -769,12 +764,12 @@

                                                                                              Submodules
                                                                                              -get_anion_types() → set[Element][source]
                                                                                              +get_anion_types() → set[Element][source]

                                                                                              -get_info_cohps_to_neighbors(path_to_cohpcar: PathLike | None = 'COHPCAR.lobster', obj_cohpcar: CompleteCohp | None = None, isites: list[int] | None = None, only_bonds_to: list[str] | None = None, onlycation_isites: bool = True, per_bond: bool = True, summed_spin_channels: bool = False) → tuple[str | None, CompleteCohp | None][source]
                                                                                              +get_info_cohps_to_neighbors(path_to_cohpcar: PathLike | None = 'COHPCAR.lobster', obj_cohpcar: CompleteCohp | None = None, isites: list[int] | None = None, only_bonds_to: list[str] | None = None, onlycation_isites: bool = True, per_bond: bool = True, summed_spin_channels: bool = False) → tuple[str | None, CompleteCohp | None][source]

                                                                                              Get the COHPs (COOPs or COBIs) as a summed Cohp object and a label from all sites mentioned in isites with neighbors.

                                                                                              @@ -805,7 +800,7 @@

                                                                                              Submodules
                                                                                              -get_info_icohps_between_neighbors(isites: list[int] | None = None, onlycation_isites: bool = True) → ICOHPNeighborsInfo[source]
                                                                                              +get_info_icohps_between_neighbors(isites: list[int] | None = None, onlycation_isites: bool = True) → ICOHPNeighborsInfo[source]

                                                                                              Get interactions between neighbors of certain sites.

                                                                                              Parameters:
                                                                                              @@ -822,7 +817,7 @@

                                                                                              Submodules
                                                                                              -get_info_icohps_to_neighbors(isites: list[int] | None = None, onlycation_isites: bool = True) → ICOHPNeighborsInfo[source]
                                                                                              +get_info_icohps_to_neighbors(isites: list[int] | None = None, onlycation_isites: bool = True) → ICOHPNeighborsInfo[source]

                                                                                              Get information on the ICOHPs of neighbors for certain sites as identified by their site id.

                                                                                              This is useful for plotting the COHPs (ICOOPLIST.lobster/ @@ -844,7 +839,7 @@

                                                                                              Submodules
                                                                                              -get_light_structure_environment(only_cation_environments: bool = False, only_indices: list[int] | None = None) → LobsterLightStructureEnvironments[source]
                                                                                              +get_light_structure_environment(only_cation_environments: bool = False, only_indices: list[int] | None = None) → LobsterLightStructureEnvironments[source]

                                                                                              Get a LobsterLightStructureEnvironments object if the structure only contains coordination environments smaller 13.

                                                                                              @@ -862,7 +857,7 @@

                                                                                              Submodules
                                                                                              -get_nn_info(structure: Structure, n: int, use_weights: bool = False) → dict[str, Any][source]
                                                                                              +get_nn_info(structure: Structure, n: int, use_weights: bool = False) → dict[str, Any][source]

                                                                                              Get coordination number (CN) of site by index.

                                                                                              Parameters:
                                                                                              @@ -889,13 +884,13 @@

                                                                                              Submodules
                                                                                              -property molecules_allowed: Literal[False][source]
                                                                                              +property molecules_allowed: Literal[False][source]

                                                                                              Whether this LobsterNeighbors class can be used with Molecule objects.

                                                                                              -plot_cohps_of_neighbors(path_to_cohpcar: PathLike | None = 'COHPCAR.lobster', obj_cohpcar: CompleteCohp | None = None, isites: list[int] | None = None, onlycation_isites: bool = True, only_bonds_to: list[str] | None = None, per_bond: bool = False, summed_spin_channels: bool = False, xlim: tuple[float, float] | None = None, ylim: tuple[float, float] = (-10, 6), integrated: bool = False) → mpl.axes.Axes[source]
                                                                                              +plot_cohps_of_neighbors(path_to_cohpcar: PathLike | None = 'COHPCAR.lobster', obj_cohpcar: CompleteCohp | None = None, isites: list[int] | None = None, onlycation_isites: bool = True, only_bonds_to: list[str] | None = None, per_bond: bool = False, summed_spin_channels: bool = False, xlim: tuple[float, float] | None = None, ylim: tuple[float, float] = (-10, 6), integrated: bool = False) → mpl.axes.Axes[source]

                                                                                              Plot summed COHPs or COBIs or COOPs.

                                                                                              Please be careful in the spin polarized case (plots might overlap).

                                                                                              @@ -921,7 +916,7 @@

                                                                                              Submodules
                                                                                              -property structures_allowed: Literal[True][source]
                                                                                              +property structures_allowed: Literal[True][source]

                                                                                              Whether this LobsterNeighbors class can be used with Structure objects.

                                                                                              @@ -939,12 +934,12 @@

                                                                                              Submodules
                                                                                              -class Bandoverlaps(filename: str | PathLike = 'bandOverlaps.lobster', band_overlaps_dict: dict[Spin, dict] | None = None, max_deviation: list[float] | None = None)[source]
                                                                                              +class Bandoverlaps(filename: str | PathLike = 'bandOverlaps.lobster', band_overlaps_dict: dict[Spin, dict] | None = None, max_deviation: list[float] | None = None)[source]

                                                                                              Bases: MSONable

                                                                                              Read bandOverlaps.lobster files, which are not created during every LOBSTER run.

                                                                                              -band_overlaps_dict[source]
                                                                                              +band_overlaps_dict[source]

                                                                                              A dictionary containing the band overlap data of the form: {spin: {“kpoint as string”: {“maxDeviation”: float that describes the max deviation, “matrix”: 2D array of the size number of bands @@ -958,7 +953,7 @@

                                                                                              Submodules
                                                                                              -max_deviation[source]
                                                                                              +max_deviation[source]

                                                                                              The maximal deviation for each problematic kpoint.

                                                                                              Type:
                                                                                              @@ -990,12 +985,12 @@

                                                                                              Submodules
                                                                                              -property bandoverlapsdict: dict[source]
                                                                                              +property bandoverlapsdict: dict[source]

                                                                                              -has_good_quality_check_occupied_bands(number_occ_bands_spin_up: int, number_occ_bands_spin_down: int | None = None, spin_polarized: bool = False, limit_deviation: float = 0.1) → bool[source]
                                                                                              +has_good_quality_check_occupied_bands(number_occ_bands_spin_up: int, number_occ_bands_spin_down: int | None = None, spin_polarized: bool = False, limit_deviation: float = 0.1) → bool[source]

                                                                                              Check if the deviation from the ideal bandoverlap of all occupied bands is smaller or equal to limit_deviation.

                                                                                              @@ -1018,7 +1013,7 @@

                                                                                              Submodules
                                                                                              -has_good_quality_maxDeviation(limit_maxDeviation: float = 0.1) → bool[source]
                                                                                              +has_good_quality_maxDeviation(limit_maxDeviation: float = 0.1) → bool[source]

                                                                                              Check if the maxDeviation from the ideal bandoverlap is smaller or equal to a limit.

                                                                                              @@ -1038,12 +1033,12 @@

                                                                                              Submodules
                                                                                              -class Bwdf(filename: PathLike = 'BWDF.lobster', centers: NDArray | None = None, bwdf: dict[Spin, NDArray] | None = None, bin_width: float | None = None)[source]
                                                                                              +class Bwdf(filename: PathLike = 'BWDF.lobster', centers: NDArray | None = None, bwdf: dict[Spin, NDArray] | None = None, bin_width: float | None = None)[source]

                                                                                              Bases: MSONable

                                                                                              Read BWDF.lobster/BWDFCOHP.lobster file generated by LOBSTER.

                                                                                              -centers[source]
                                                                                              +centers[source]

                                                                                              Bond length centers for the distribution.

                                                                                              Type:
                                                                                              @@ -1054,7 +1049,7 @@

                                                                                              Submodules
                                                                                              -bwdf[source]
                                                                                              +bwdf[source]

                                                                                              Bond weighted distribution function.

                                                                                              Type:
                                                                                              @@ -1065,7 +1060,7 @@

                                                                                              Submodules
                                                                                              -bin_width[source]
                                                                                              +bin_width[source]

                                                                                              Bin width used for computing the distribution by LOBSTER.

                                                                                              Type:
                                                                                              @@ -1088,12 +1083,12 @@

                                                                                              Submodules
                                                                                              -class Charge(filename: str | PathLike = 'CHARGE.lobster', is_lcfo: bool = False, num_atoms: int | None = None, atomlist: list[str] | None = None, types: list[str] | None = None, mulliken: list[float] | None = None, loewdin: list[float] | None = None)[source]
                                                                                              +class Charge(filename: str | PathLike = 'CHARGE.lobster', is_lcfo: bool = False, num_atoms: int | None = None, atomlist: list[str] | None = None, types: list[str] | None = None, mulliken: list[float] | None = None, loewdin: list[float] | None = None)[source]

                                                                                              Bases: MSONable

                                                                                              Read CHARGE.lobster/ CHARGE.LCFO.lobster files generated by LOBSTER.

                                                                                              -atomlist[source]
                                                                                              +atomlist[source]

                                                                                              List of atoms in CHARGE.lobster.

                                                                                              Type:
                                                                                              @@ -1104,7 +1099,7 @@

                                                                                              Submodules
                                                                                              -is_lcfo[source]
                                                                                              +is_lcfo[source]

                                                                                              Whether the CHARGE file is from LCFO analysis. Default is False.

                                                                                              Type:
                                                                                              @@ -1115,7 +1110,7 @@

                                                                                              Submodules
                                                                                              -types[source]
                                                                                              +types[source]

                                                                                              List of types of atoms in CHARGE.lobster.

                                                                                              Type:
                                                                                              @@ -1126,7 +1121,7 @@

                                                                                              Submodules
                                                                                              -mulliken[source]
                                                                                              +mulliken[source]

                                                                                              List of Mulliken charges of atoms in CHARGE.lobster.

                                                                                              Type:
                                                                                              @@ -1137,7 +1132,7 @@

                                                                                              Submodules
                                                                                              -loewdin[source]
                                                                                              +loewdin[source]

                                                                                              List of Loewdin charges of atoms in CHARGE.Loewdin.

                                                                                              Type:
                                                                                              @@ -1148,7 +1143,7 @@

                                                                                              Submodules
                                                                                              -num_atoms[source]
                                                                                              +num_atoms[source]

                                                                                              Number of atoms in CHARGE.lobster.

                                                                                              Type:
                                                                                              @@ -1172,17 +1167,17 @@

                                                                                              Submodules
                                                                                              -property Loewdin: list[float][source]
                                                                                              +property Loewdin: list[float][source]

                                                                                              -property Mulliken: list[float][source]
                                                                                              +property Mulliken: list[float][source]
                                                                                              -get_structure_with_charges(structure_filename: str | PathLike) → Structure[source]
                                                                                              +get_structure_with_charges(structure_filename: str | PathLike) → Structure[source]

                                                                                              Get a Structure with Mulliken and Loewdin charges as site properties

                                                                                              Parameters:
                                                                                              @@ -1198,12 +1193,12 @@

                                                                                              Submodules
                                                                                              -class Cohpcar(are_coops: bool = False, are_cobis: bool = False, are_multi_center_cobis: bool = False, is_lcfo: bool = False, filename: str | PathLike | None = None)[source]
                                                                                              +class Cohpcar(are_coops: bool = False, are_cobis: bool = False, are_multi_center_cobis: bool = False, is_lcfo: bool = False, filename: str | PathLike | None = None)[source]

                                                                                              Bases: object

                                                                                              Read COXXCAR.lobster/COXXCAR.LCFO.lobster files generated by LOBSTER.

                                                                                              -cohp_data[source]
                                                                                              +cohp_data[source]

                                                                                              The COHP data of the form: {bond: {“COHP”: {Spin.up: cohps, Spin.down:cohps},

                                                                                              @@ -1221,7 +1216,7 @@

                                                                                              Submodules
                                                                                              -efermi[source]
                                                                                              +efermi[source]

                                                                                              The Fermi level in eV.

                                                                                              Type:
                                                                                              @@ -1232,7 +1227,7 @@

                                                                                              Submodules
                                                                                              -energies[source]
                                                                                              +energies[source]

                                                                                              Sequence of energies in eV. Note that LOBSTER shifts the energies so that the Fermi level is at zero.

                                                                                              @@ -1244,7 +1239,7 @@

                                                                                              Submodules
                                                                                              -is_spin_polarized[source]
                                                                                              +is_spin_polarized[source]

                                                                                              True if the calculation is spin polarized.

                                                                                              Type:
                                                                                              @@ -1255,7 +1250,7 @@

                                                                                              Submodules
                                                                                              -orb_res_cohp[source]
                                                                                              +orb_res_cohp[source]

                                                                                              The orbital-resolved COHPs of the form: orb_res_cohp[label] = {bond_data[“orb_label”]: {

                                                                                              @@ -1292,13 +1287,13 @@

                                                                                              Submodules
                                                                                              -class Doscar(doscar: PathLike = 'DOSCAR.lobster', is_lcfo: bool = False, structure_file: PathLike | None = 'POSCAR', structure: IStructure | Structure | None = None)[source]
                                                                                              +class Doscar(doscar: PathLike = 'DOSCAR.lobster', is_lcfo: bool = False, structure_file: PathLike | None = 'POSCAR', structure: IStructure | Structure | None = None)[source]

                                                                                              Bases: object

                                                                                              Store LOBSTER’s projected DOS and local projected DOS. The beforehand quantum-chemical calculation was performed with VASP.

                                                                                              -completedos[source]
                                                                                              +completedos[source]

                                                                                              LobsterCompleteDos Object.

                                                                                              Type:
                                                                                              @@ -1309,7 +1304,7 @@

                                                                                              Submodules
                                                                                              -pdos[source]
                                                                                              +pdos[source]

                                                                                              List of Dict including NumPy arrays with pdos. Access as pdos[atomindex][‘orbitalstring’][‘Spin.up/Spin.down’].

                                                                                              @@ -1321,7 +1316,7 @@

                                                                                              Submodules
                                                                                              -tdos[source]
                                                                                              +tdos[source]

                                                                                              Dos Object of the total density of states.

                                                                                              Type:
                                                                                              @@ -1332,7 +1327,7 @@

                                                                                              Submodules
                                                                                              -energies[source]
                                                                                              +energies[source]

                                                                                              Numpy array of the energies at which the DOS was calculated (in eV, relative to Efermi).

                                                                                              @@ -1344,7 +1339,7 @@

                                                                                              Submodules
                                                                                              -tdensities[source]
                                                                                              +tdensities[source]

                                                                                              tdensities[Spin.up]: NumPy array of the total density of states for the Spin.up contribution at each of the energies. tdensities[Spin.down]: NumPy array of the total density of states for the Spin.down contribution at each of the energies. @@ -1358,7 +1353,7 @@

                                                                                              Submodules
                                                                                              -itdensities[source]
                                                                                              +itdensities[source]

                                                                                              itdensities[Spin.up]: NumPy array of the total density of states for the Spin.up contribution at each of the energies. itdensities[Spin.down]: NumPy array of the total density of states for the Spin.down contribution at each of the energies. @@ -1372,7 +1367,7 @@

                                                                                              Submodules
                                                                                              -is_spin_polarized[source]
                                                                                              +is_spin_polarized[source]

                                                                                              Whether the system is spin polarized.

                                                                                              Type:
                                                                                              @@ -1394,43 +1389,43 @@

                                                                                              Submodules
                                                                                              -property completedos: LobsterCompleteDos[source]
                                                                                              +property completedos: LobsterCompleteDos[source]

                                                                                              LobsterCompleteDos.

                                                                                              -property energies: NDArray[source]
                                                                                              +property energies: NDArray[source]

                                                                                              Energies.

                                                                                              -property is_spin_polarized: bool[source]
                                                                                              +property is_spin_polarized: bool[source]

                                                                                              Whether run is spin polarized.

                                                                                              -property itdensities: dict[Spin, NDArray][source]
                                                                                              +property itdensities: dict[Spin, NDArray][source]

                                                                                              Integrated total DOS as a np.array.

                                                                                              -property pdos: list[dict][source]
                                                                                              +property pdos: list[dict][source]

                                                                                              Projected DOS (PDOS).

                                                                                              -property tdensities: dict[Spin, NDArray][source]
                                                                                              +property tdensities: dict[Spin, NDArray][source]

                                                                                              Total DOS as a np.array.

                                                                                              -property tdos: Dos[source]
                                                                                              +property tdos: Dos[source]

                                                                                              Total DOS (TDOS).

                                                                                              @@ -1438,12 +1433,12 @@

                                                                                              Submodules
                                                                                              -class Fatband(filenames: PathLike | list[PathLike] = '.', kpoints_file: PathLike = 'KPOINTS', vasprun_file: PathLike | None = 'vasprun.xml', structure: Structure | IStructure | None = None, efermi: float | None = None)[source]
                                                                                              +class Fatband(filenames: PathLike | list[PathLike] = '.', kpoints_file: PathLike = 'KPOINTS', vasprun_file: PathLike | None = 'vasprun.xml', structure: Structure | IStructure | None = None, efermi: float | None = None)[source]

                                                                                              Bases: object

                                                                                              Read FATBAND_x_y.lobster files.

                                                                                              -efermi[source]
                                                                                              +efermi[source]

                                                                                              Fermi level read from vasprun.xml.

                                                                                              Type:
                                                                                              @@ -1454,7 +1449,7 @@

                                                                                              Submodules
                                                                                              -eigenvals[source]
                                                                                              +eigenvals[source]

                                                                                              Eigenvalues as a dictionary of NumPy arrays of shape (nbands, nkpoints). The first index of the array refers to the band and the second to the index of the kpoint. The kpoints are ordered according to the order of the kpoints_array attribute. @@ -1468,7 +1463,7 @@

                                                                                              Submodules
                                                                                              -is_spin_polarized[source]
                                                                                              +is_spin_polarized[source]

                                                                                              Whether this was a spin-polarized calculation.

                                                                                              Type:
                                                                                              @@ -1479,7 +1474,7 @@

                                                                                              Submodules
                                                                                              -kpoints_array[source]
                                                                                              +kpoints_array[source]

                                                                                              List of kpoints as NumPy arrays, in frac_coords of the given lattice by default.

                                                                                              @@ -1491,7 +1486,7 @@

                                                                                              Submodules
                                                                                              -label_dict[source]
                                                                                              +label_dict[source]

                                                                                              Dictionary that links a kpoint (in frac coords or Cartesian coordinates depending on the coords attribute) to a label.

                                                                                              @@ -1503,7 +1498,7 @@

                                                                                              Submodules
                                                                                              -lattice[source]
                                                                                              +lattice[source]

                                                                                              Lattice object of reciprocal lattice as read from vasprun.xml.

                                                                                              Type:
                                                                                              @@ -1514,7 +1509,7 @@

                                                                                              Submodules
                                                                                              -nbands[source]
                                                                                              +nbands[source]

                                                                                              Number of bands used in the calculation.

                                                                                              Type:
                                                                                              @@ -1525,7 +1520,7 @@

                                                                                              Submodules
                                                                                              -p_eigenvals[source]
                                                                                              +p_eigenvals[source]

                                                                                              Dictionary of orbital projections as {spin: array of dict}. The indices of the array are [band_index, kpoint_index]. The dict is then built the following way: {“string of element”: “string of orbital as read in @@ -1539,7 +1534,7 @@

                                                                                              Submodules
                                                                                              -structure[source]
                                                                                              +structure[source]

                                                                                              Structure object.

                                                                                              Type:
                                                                                              @@ -1563,7 +1558,7 @@

                                                                                              Submodules
                                                                                              -get_bandstructure() → LobsterBandStructureSymmLine[source]
                                                                                              +get_bandstructure() → LobsterBandStructureSymmLine[source]

                                                                                              Get a LobsterBandStructureSymmLine object which can be plotted with a normal BSPlotter.

                                                                                              @@ -1571,12 +1566,12 @@

                                                                                              Submodules
                                                                                              -class Grosspop(filename: str | PathLike = 'GROSSPOP.lobster', is_lcfo: bool = False, list_dict_grosspop: list[dict] | None = None)[source]
                                                                                              +class Grosspop(filename: str | PathLike = 'GROSSPOP.lobster', is_lcfo: bool = False, list_dict_grosspop: list[dict] | None = None)[source]

                                                                                              Bases: MSONable

                                                                                              Read GROSSPOP.lobster/ GROSSPOP.LCFO.lobster files.

                                                                                              -list_dict_grosspop[source]
                                                                                              +list_dict_grosspop[source]

                                                                                              List of dictionaries including all information about the grosspopulations. Each dictionary contains the following keys: - ‘element’: The element symbol of the atom. @@ -1610,7 +1605,7 @@

                                                                                              Submodules
                                                                                              -get_structure_with_total_grosspop(structure_filename: str | PathLike) → Structure[source]
                                                                                              +get_structure_with_total_grosspop(structure_filename: str | PathLike) → Structure[source]

                                                                                              Get a Structure with Mulliken and Loewdin total grosspopulations as site properties.

                                                                                              Parameters:
                                                                                              @@ -1626,12 +1621,12 @@

                                                                                              Submodules
                                                                                              -class Icohplist(is_lcfo: bool = False, are_coops: bool = False, are_cobis: bool = False, filename: PathLike | None = None, is_spin_polarized: bool = False, orbitalwise: bool = False, icohpcollection: IcohpCollection | None = None)[source]
                                                                                              +class Icohplist(is_lcfo: bool = False, are_coops: bool = False, are_cobis: bool = False, filename: PathLike | None = None, is_spin_polarized: bool = False, orbitalwise: bool = False, icohpcollection: IcohpCollection | None = None)[source]

                                                                                              Bases: MSONable

                                                                                              Read ICOXXLIST/ICOXXLIST.LCFO.lobster files generated by LOBSTER.

                                                                                              -are_coops[source]
                                                                                              +are_coops[source]

                                                                                              Whether the file includes COOPs (True) or COHPs (False).

                                                                                              Type:
                                                                                              @@ -1642,7 +1637,7 @@

                                                                                              Submodules
                                                                                              -is_lcfo[source]
                                                                                              +is_lcfo[source]

                                                                                              Whether the ICOXXLIST file is from LCFO analysis.

                                                                                              Type:
                                                                                              @@ -1653,7 +1648,7 @@

                                                                                              Submodules
                                                                                              -is_spin_polarized[source]
                                                                                              +is_spin_polarized[source]

                                                                                              Whether the calculation is spin polarized.

                                                                                              Type:
                                                                                              @@ -1664,7 +1659,7 @@

                                                                                              Submodules
                                                                                              -Icohplist[source]
                                                                                              +Icohplist[source]
                                                                                              The listfile data of the form: {
                                                                                              bond: {

                                                                                              “length”: Bond length, @@ -1685,7 +1680,7 @@

                                                                                              Submodules
                                                                                              -IcohpCollection[source]
                                                                                              +IcohpCollection[source]

                                                                                              IcohpCollection Object.

                                                                                              Type:
                                                                                              @@ -1712,13 +1707,13 @@

                                                                                              Submodules
                                                                                              -property icohpcollection: IcohpCollection | None[source]
                                                                                              +property icohpcollection: IcohpCollection | None[source]

                                                                                              The IcohpCollection object.

                                                                                              -property icohplist: dict[Any, dict[str, Any]][source]
                                                                                              +property icohplist: dict[Any, dict[str, Any]][source]

                                                                                              The ICOHP list compatible with older version of this class.

                                                                                              @@ -1726,7 +1721,7 @@

                                                                                              Submodules
                                                                                              -class LobsterMatrices(e_fermi: float | None = None, filename: str | PathLike = 'hamiltonMatrices.lobster')[source]
                                                                                              +class LobsterMatrices(e_fermi: float | None = None, filename: str | PathLike = 'hamiltonMatrices.lobster')[source]

                                                                                              Bases: object

                                                                                              Read Matrices file generated by LOBSTER (e.g. hamiltonMatrices.lobster).

                                                                                              @@ -1798,12 +1793,12 @@

                                                                                              Submodules
                                                                                              -class Lobsterout(filename: str | PathLike | None, **kwargs)[source]
                                                                                              +class Lobsterout(filename: str | PathLike | None, **kwargs)[source]

                                                                                              Bases: MSONable

                                                                                              Read the lobsterout and evaluate the spilling, save the basis, save warnings, save info.

                                                                                              -basis_functions[source]
                                                                                              +basis_functions[source]

                                                                                              Basis functions that were used in lobster run as strings.

                                                                                              Type:
                                                                                              @@ -1814,7 +1809,7 @@

                                                                                              Submodules
                                                                                              -basis_type[source]
                                                                                              +basis_type[source]

                                                                                              Basis types that were used in lobster run as strings.

                                                                                              Type:
                                                                                              @@ -1825,7 +1820,7 @@

                                                                                              Submodules
                                                                                              -charge_spilling[source]
                                                                                              +charge_spilling[source]

                                                                                              Charge spilling (first entry: result for spin 1, second entry: result for spin 2 or not present).

                                                                                              @@ -1837,7 +1832,7 @@

                                                                                              Submodules
                                                                                              -dft_program[source]
                                                                                              +dft_program[source]

                                                                                              The DFT program used for the calculation of the wave function.

                                                                                              Type:
                                                                                              @@ -1848,7 +1843,7 @@

                                                                                              Submodules
                                                                                              -elements[source]
                                                                                              +elements[source]

                                                                                              Elements that were present in LOBSTER calculation.

                                                                                              Type:
                                                                                              @@ -1859,7 +1854,7 @@

                                                                                              Submodules
                                                                                              -has_charge[source]
                                                                                              +has_charge[source]

                                                                                              Whether CHARGE.lobster is present.

                                                                                              Type:
                                                                                              @@ -1870,7 +1865,7 @@

                                                                                              Submodules
                                                                                              -has_cohpcar[source]
                                                                                              +has_cohpcar[source]

                                                                                              Whether COHPCAR.lobster and ICOHPLIST.lobster are present.

                                                                                              Type:
                                                                                              @@ -1881,7 +1876,7 @@

                                                                                              Submodules
                                                                                              -has_madelung[source]
                                                                                              +has_madelung[source]

                                                                                              Whether SitePotentials.lobster and MadelungEnergies.lobster are present.

                                                                                              Type:
                                                                                              @@ -1892,7 +1887,7 @@

                                                                                              Submodules
                                                                                              -has_coopcar[source]
                                                                                              +has_coopcar[source]

                                                                                              Whether COOPCAR.lobster and ICOOPLIST.lobster are present.

                                                                                              Type:
                                                                                              @@ -1903,7 +1898,7 @@

                                                                                              Submodules
                                                                                              -has_cobicar[source]
                                                                                              +has_cobicar[source]

                                                                                              Whether COBICAR.lobster and ICOBILIST.lobster are present.

                                                                                              Type:
                                                                                              @@ -1914,7 +1909,7 @@

                                                                                              Submodules
                                                                                              -has_doscar[source]
                                                                                              +has_doscar[source]

                                                                                              Whether DOSCAR.lobster is present.

                                                                                              Type:
                                                                                              @@ -1925,7 +1920,7 @@

                                                                                              Submodules
                                                                                              -has_doscar_lso[source]
                                                                                              +has_doscar_lso[source]

                                                                                              Whether DOSCAR.LSO.lobster is present.

                                                                                              Type:
                                                                                              @@ -1936,7 +1931,7 @@

                                                                                              Submodules
                                                                                              -has_projection[source]
                                                                                              +has_projection[source]

                                                                                              Whether projectionData.lobster is present.

                                                                                              Type:
                                                                                              @@ -1947,7 +1942,7 @@

                                                                                              Submodules
                                                                                              -has_bandoverlaps[source]
                                                                                              +has_bandoverlaps[source]

                                                                                              Whether bandOverlaps.lobster is present.

                                                                                              Type:
                                                                                              @@ -1958,7 +1953,7 @@

                                                                                              Submodules
                                                                                              -has_density_of_energies[source]
                                                                                              +has_density_of_energies[source]

                                                                                              Whether DensityOfEnergy.lobster is present.

                                                                                              Type:
                                                                                              @@ -1969,7 +1964,7 @@

                                                                                              Submodules
                                                                                              -has_fatbands[source]
                                                                                              +has_fatbands[source]

                                                                                              Whether fatband calculation was performed.

                                                                                              Type:
                                                                                              @@ -1980,7 +1975,7 @@

                                                                                              Submodules
                                                                                              -has_grosspopulation[source]
                                                                                              +has_grosspopulation[source]

                                                                                              Whether GROSSPOP.lobster is present.

                                                                                              Type:
                                                                                              @@ -1991,7 +1986,7 @@

                                                                                              Submodules
                                                                                              -has_polarization[source]
                                                                                              +has_polarization[source]

                                                                                              Whether POLARIZATION.lobster is present.

                                                                                              Type:
                                                                                              @@ -2002,7 +1997,7 @@

                                                                                              Submodules
                                                                                              -info_lines[source]
                                                                                              +info_lines[source]

                                                                                              Additional information on the run.

                                                                                              Type:
                                                                                              @@ -2013,7 +2008,7 @@

                                                                                              Submodules
                                                                                              -info_orthonormalization[source]
                                                                                              +info_orthonormalization[source]

                                                                                              Information on orthonormalization.

                                                                                              Type:
                                                                                              @@ -2024,7 +2019,7 @@

                                                                                              Submodules
                                                                                              -is_restart_from_projection[source]
                                                                                              +is_restart_from_projection[source]

                                                                                              Whether that calculation was restarted from an existing projection file.

                                                                                              @@ -2036,7 +2031,7 @@

                                                                                              Submodules
                                                                                              -lobster_version[source]
                                                                                              +lobster_version[source]

                                                                                              The LOBSTER version.

                                                                                              Type:
                                                                                              @@ -2047,7 +2042,7 @@

                                                                                              Submodules
                                                                                              -number_of_spins[source]
                                                                                              +number_of_spins[source]

                                                                                              The number of spins.

                                                                                              Type:
                                                                                              @@ -2058,7 +2053,7 @@

                                                                                              Submodules
                                                                                              -number_of_threads[source]
                                                                                              +number_of_threads[source]

                                                                                              How many threads were used.

                                                                                              Type:
                                                                                              @@ -2069,7 +2064,7 @@

                                                                                              Submodules
                                                                                              -timing[source]
                                                                                              +timing[source]

                                                                                              Dict with infos on timing.

                                                                                              Type:
                                                                                              @@ -2080,7 +2075,7 @@

                                                                                              Submodules
                                                                                              -total_spilling[source]
                                                                                              +total_spilling[source]

                                                                                              The total spilling for spin channel 1 (and spin channel 2).

                                                                                              Type:
                                                                                              @@ -2091,7 +2086,7 @@

                                                                                              Submodules
                                                                                              -warning_lines[source]
                                                                                              +warning_lines[source]

                                                                                              String with all warnings.

                                                                                              Type:
                                                                                              @@ -2110,13 +2105,13 @@

                                                                                              Submodules
                                                                                              -as_dict() → dict[str, Any][source]
                                                                                              +as_dict() → dict[str, Any][source]

                                                                                              MSONable dict.

                                                                                              -get_doc() → dict[str, Any][source]
                                                                                              +get_doc() → dict[str, Any][source]

                                                                                              Get a dict with all information stored in lobsterout.

                                                                                              @@ -2124,12 +2119,12 @@

                                                                                              Submodules
                                                                                              -class MadelungEnergies(filename: str | PathLike = 'MadelungEnergies.lobster', ewald_splitting: float | None = None, madelungenergies_mulliken: float | None = None, madelungenergies_loewdin: float | None = None)[source]
                                                                                              +class MadelungEnergies(filename: str | PathLike = 'MadelungEnergies.lobster', ewald_splitting: float | None = None, madelungenergies_mulliken: float | None = None, madelungenergies_loewdin: float | None = None)[source]

                                                                                              Bases: MSONable

                                                                                              Read MadelungEnergies.lobster files generated by LOBSTER.

                                                                                              -madelungenergies_mulliken[source]
                                                                                              +madelungenergies_mulliken[source]

                                                                                              The Madelung energy based on the Mulliken approach.

                                                                                              Type:
                                                                                              @@ -2140,7 +2135,7 @@

                                                                                              Submodules
                                                                                              -madelungenergies_loewdin[source]
                                                                                              +madelungenergies_loewdin[source]

                                                                                              The Madelung energy based on the Loewdin approach.

                                                                                              Type:
                                                                                              @@ -2151,7 +2146,7 @@

                                                                                              Submodules
                                                                                              -ewald_splitting[source]
                                                                                              +ewald_splitting[source]

                                                                                              The Ewald splitting parameter to compute SitePotentials.

                                                                                              Type:
                                                                                              @@ -2172,24 +2167,24 @@

                                                                                              Submodules
                                                                                              -property madelungenergies_Loewdin: float | None[source]
                                                                                              +property madelungenergies_Loewdin: float | None[source]

                                                                                              -property madelungenergies_Mulliken: float | None[source]
                                                                                              +property madelungenergies_Mulliken: float | None[source]

                                                                                              -class NciCobiList(filename: str | PathLike | None = 'NcICOBILIST.lobster')[source]
                                                                                              +class NciCobiList(filename: str | PathLike | None = 'NcICOBILIST.lobster')[source]

                                                                                              Bases: object

                                                                                              Read NcICOBILIST (multi-center ICOBI) files generated by LOBSTER.

                                                                                              -is_spin_polarized[source]
                                                                                              +is_spin_polarized[source]

                                                                                              Whether the calculation is spin polarized.

                                                                                              Type:
                                                                                              @@ -2200,7 +2195,7 @@

                                                                                              Submodules
                                                                                              -NciCobiList[source]
                                                                                              +NciCobiList[source]

                                                                                              The listfile data of the form: {

                                                                                              @@ -2228,7 +2223,7 @@

                                                                                              Submodules
                                                                                              -property ncicobi_list: dict[Any, dict[str, Any]][source]
                                                                                              +property ncicobi_list: dict[Any, dict[str, Any]][source]

                                                                                              Returns: dict: ncicobilist.

                                                                                              @@ -2237,12 +2232,12 @@

                                                                                              Submodules
                                                                                              -class Polarization(filename: str | PathLike = 'POLARIZATION.lobster', rel_mulliken_pol_vector: dict[str, float | str] | None = None, rel_loewdin_pol_vector: dict[str, float | str] | None = None)[source]
                                                                                              +class Polarization(filename: str | PathLike = 'POLARIZATION.lobster', rel_mulliken_pol_vector: dict[str, float | str] | None = None, rel_loewdin_pol_vector: dict[str, float | str] | None = None)[source]

                                                                                              Bases: MSONable

                                                                                              Read POLARIZATION.lobster file generated by LOBSTER.

                                                                                              -rel_mulliken_pol_vector[source]
                                                                                              +rel_mulliken_pol_vector[source]

                                                                                              Relative Mulliken polarization vector.

                                                                                              Type:
                                                                                              @@ -2253,7 +2248,7 @@

                                                                                              Submodules
                                                                                              -rel_loewdin_pol_vector[source]
                                                                                              +rel_loewdin_pol_vector[source]

                                                                                              Relative Mulliken polarization vector.

                                                                                              Type:
                                                                                              @@ -2275,12 +2270,12 @@

                                                                                              Submodules
                                                                                              -class SitePotential(filename: str | PathLike = 'SitePotentials.lobster', ewald_splitting: float | None = None, num_atoms: int | None = None, atomlist: list[str] | None = None, types: list[str] | None = None, sitepotentials_loewdin: list[float] | None = None, sitepotentials_mulliken: list[float] | None = None, madelungenergies_mulliken: float | None = None, madelungenergies_loewdin: float | None = None)[source]
                                                                                              +class SitePotential(filename: str | PathLike = 'SitePotentials.lobster', ewald_splitting: float | None = None, num_atoms: int | None = None, atomlist: list[str] | None = None, types: list[str] | None = None, sitepotentials_loewdin: list[float] | None = None, sitepotentials_mulliken: list[float] | None = None, madelungenergies_mulliken: float | None = None, madelungenergies_loewdin: float | None = None)[source]

                                                                                              Bases: MSONable

                                                                                              Read SitePotentials.lobster files generated by LOBSTER.

                                                                                              -atomlist[source]
                                                                                              +atomlist[source]

                                                                                              Atoms in SitePotentials.lobster.

                                                                                              Type:
                                                                                              @@ -2291,7 +2286,7 @@

                                                                                              Submodules
                                                                                              -types[source]
                                                                                              +types[source]

                                                                                              Types of atoms in SitePotentials.lobster.

                                                                                              Type:
                                                                                              @@ -2302,7 +2297,7 @@

                                                                                              Submodules
                                                                                              -num_atoms[source]
                                                                                              +num_atoms[source]

                                                                                              Number of atoms in SitePotentials.lobster.

                                                                                              Type:
                                                                                              @@ -2313,7 +2308,7 @@

                                                                                              Submodules
                                                                                              -sitepotentials_mulliken[source]
                                                                                              +sitepotentials_mulliken[source]

                                                                                              Mulliken potentials of sites in SitePotentials.lobster.

                                                                                              Type:
                                                                                              @@ -2324,7 +2319,7 @@

                                                                                              Submodules
                                                                                              -sitepotentials_loewdin[source]
                                                                                              +sitepotentials_loewdin[source]

                                                                                              Loewdin potentials of sites in SitePotentials.lobster.

                                                                                              Type:
                                                                                              @@ -2335,7 +2330,7 @@

                                                                                              Submodules
                                                                                              -madelungenergies_mulliken[source]
                                                                                              +madelungenergies_mulliken[source]

                                                                                              The Madelung energy based on the Mulliken approach.

                                                                                              Type:
                                                                                              @@ -2346,7 +2341,7 @@

                                                                                              Submodules
                                                                                              -madelungenergies_loewdin[source]
                                                                                              +madelungenergies_loewdin[source]

                                                                                              The Madelung energy based on the Loewdin approach.

                                                                                              Type:
                                                                                              @@ -2357,7 +2352,7 @@

                                                                                              Submodules
                                                                                              -ewald_splitting[source]
                                                                                              +ewald_splitting[source]

                                                                                              The Ewald Splitting parameter to compute SitePotentials.

                                                                                              Type:
                                                                                              @@ -2383,7 +2378,7 @@

                                                                                              Submodules
                                                                                              -get_structure_with_site_potentials(structure_filename: str | PathLike) → Structure[source]
                                                                                              +get_structure_with_site_potentials(structure_filename: str | PathLike) → Structure[source]

                                                                                              Get a Structure with Mulliken and Loewdin charges as site properties.

                                                                                              Parameters:
                                                                                              @@ -2397,34 +2392,34 @@

                                                                                              Submodules
                                                                                              -property madelungenergies_Loewdin[source]
                                                                                              +property madelungenergies_Loewdin[source]

                                                                                              -property madelungenergies_Mulliken[source]
                                                                                              +property madelungenergies_Mulliken[source]
                                                                                              -property sitepotentials_Loewdin: list[float][source]
                                                                                              +property sitepotentials_Loewdin: list[float][source]
                                                                                              -property sitepotentials_Mulliken: list[float][source]
                                                                                              +property sitepotentials_Mulliken: list[float][source]

                                                                                              -class Wavefunction(filename: str | PathLike, structure: Structure)[source]
                                                                                              +class Wavefunction(filename: str | PathLike, structure: Structure)[source]

                                                                                              Bases: object

                                                                                              Read wave function files from LOBSTER and create an VolumetricData object.

                                                                                              -grid[source]
                                                                                              +grid[source]

                                                                                              Grid for the wave function [Nx+1, Ny+1, Nz+1].

                                                                                              Type:
                                                                                              @@ -2435,7 +2430,7 @@

                                                                                              Submodules
                                                                                              -points[source]
                                                                                              +points[source]

                                                                                              Points.

                                                                                              Type:
                                                                                              @@ -2446,7 +2441,7 @@

                                                                                              Submodules
                                                                                              -real[source]
                                                                                              +real[source]

                                                                                              Real parts of wave function.

                                                                                              Type:
                                                                                              @@ -2457,7 +2452,7 @@

                                                                                              Submodules
                                                                                              -imaginary[source]
                                                                                              +imaginary[source]

                                                                                              Imaginary parts of wave function.

                                                                                              Type:
                                                                                              @@ -2468,7 +2463,7 @@

                                                                                              Submodules
                                                                                              -distance[source]
                                                                                              +distance[source]

                                                                                              Distances to the first point in wave function file.

                                                                                              Type:
                                                                                              @@ -2487,7 +2482,7 @@

                                                                                              Submodules
                                                                                              -get_volumetricdata_density() → VolumetricData[source]
                                                                                              +get_volumetricdata_density() → VolumetricData[source]

                                                                                              Get a VolumetricData object including the density part of the wave function.

                                                                                              Returns:
                                                                                              @@ -2498,7 +2493,7 @@

                                                                                              Submodules
                                                                                              -get_volumetricdata_imaginary() → VolumetricData[source]
                                                                                              +get_volumetricdata_imaginary() → VolumetricData[source]

                                                                                              Get a VolumetricData object including the imaginary part of the wave function.

                                                                                              Returns:
                                                                                              @@ -2509,7 +2504,7 @@

                                                                                              Submodules
                                                                                              -get_volumetricdata_real() → VolumetricData[source]
                                                                                              +get_volumetricdata_real() → VolumetricData[source]

                                                                                              Get a VolumetricData object including the real part of the wave function.

                                                                                              Returns:
                                                                                              @@ -2520,7 +2515,7 @@

                                                                                              Submodules
                                                                                              -set_volumetric_data(grid: Tuple3Ints, structure: Structure) → None[source]
                                                                                              +set_volumetric_data(grid: Tuple3Ints, structure: Structure) → None[source]

                                                                                              Create the VolumetricData instances.

                                                                                              Parameters:
                                                                                              @@ -2534,7 +2529,7 @@

                                                                                              Submodules
                                                                                              -write_file(filename: PathLike = 'WAVECAR.vasp', part: Literal['real', 'imaginary', 'density'] = 'real') → None[source]
                                                                                              +write_file(filename: PathLike = 'WAVECAR.vasp', part: Literal['real', 'imaginary', 'density'] = 'real') → None[source]

                                                                                              Save the wave function in a file that can be read by VESTA.

                                                                                              This will only work if the wavefunction from lobster is constructed with:

                                                                                              “printLCAORealSpaceWavefunction kpoint 1 coordinates 0.0 0.0 0.0 @@ -2556,7 +2551,7 @@

                                                                                              Submodules
                                                                                              -get_orb_from_str(orbs: list[str]) → tuple[str, list[tuple[int, Orbital]]][source]
                                                                                              +get_orb_from_str(orbs: list[str]) → tuple[str, list[tuple[int, Orbital]]][source]

                                                                                              Get Orbitals from string representations.

                                                                                              Parameters:
                                                                                              diff --git a/docs/pymatgen.io.pwmat.html b/docs/pymatgen.io.pwmat.html index 9fa2d400f9f..4eb299aabcc 100644 --- a/docs/pymatgen.io.pwmat.html +++ b/docs/pymatgen.io.pwmat.html @@ -1,25 +1,23 @@ + + - pymatgen.io.pwmat package — pymatgen 2025.1.23 documentation + pymatgen.io.pwmat package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                              - 2025.1.23 -
                                                                                              @@ -180,7 +175,7 @@

                                                                                              Submodules

                                                                                              pymatgen.io.pwmat.inputs module

                                                                                              -class ACExtractor(file_path: PathLike)[source]
                                                                                              +class ACExtractor(file_path: PathLike)[source]

                                                                                              Bases: ACExtractorBase

                                                                                              Extract information contained in atom.config : number of atoms, lattice, types, frac_coords, magmoms.

                                                                                              Initialization function.

                                                                                              @@ -191,7 +186,7 @@

                                                                                              Submodules
                                                                                              -get_coords() → ndarray[source]
                                                                                              +get_coords() → ndarray[source]

                                                                                              Return the fractional coordinates in structure.

                                                                                              Returns:
                                                                                              @@ -205,7 +200,7 @@

                                                                                              Submodules
                                                                                              -get_lattice() → ndarray[source]
                                                                                              +get_lattice() → ndarray[source]

                                                                                              Return the lattice of structure.

                                                                                              Returns:
                                                                                              @@ -219,7 +214,7 @@

                                                                                              Submodules
                                                                                              -get_magmoms() → ndarray[source]
                                                                                              +get_magmoms() → ndarray[source]

                                                                                              Return the magenetic moments of atoms in structure.

                                                                                              Returns:
                                                                                              @@ -233,13 +228,13 @@

                                                                                              Submodules
                                                                                              -get_n_atoms() → int[source]
                                                                                              +get_n_atoms() → int[source]

                                                                                              Return the number of atoms in the structure.

                                                                                              -get_types() → ndarray[source]
                                                                                              +get_types() → ndarray[source]

                                                                                              Return the atomic number of atoms in structure.

                                                                                              Returns:
                                                                                              @@ -255,36 +250,36 @@

                                                                                              Submodules
                                                                                              -class ACExtractorBase[source]
                                                                                              +class ACExtractorBase[source]

                                                                                              Bases: ABC

                                                                                              A parent class of ACExtractor and ACstrExtractor, ensuring that they are as consistent as possible.

                                                                                              -abstract get_coords() → ndarray[source]
                                                                                              +abstract get_coords() → ndarray[source]

                                                                                              Get fractional coordinates of atoms in structure defined by atom.config file.

                                                                                              -abstract get_lattice() → ndarray[source]
                                                                                              +abstract get_lattice() → ndarray[source]

                                                                                              Get the lattice of structure defined by atom.config file.

                                                                                              -abstract get_magmoms() → ndarray[source]
                                                                                              +abstract get_magmoms() → ndarray[source]

                                                                                              Get atomic magmoms of atoms in structure defined by atom.config file.

                                                                                              -abstract get_n_atoms() → int[source]
                                                                                              +abstract get_n_atoms() → int[source]

                                                                                              Get the number of atoms in structure defined by atom.config file.

                                                                                              -abstract get_types() → ndarray[source]
                                                                                              +abstract get_types() → ndarray[source]

                                                                                              Get atomic number of atoms in structure defined by atom.config file.

                                                                                              @@ -292,7 +287,7 @@

                                                                                              Submodules
                                                                                              -class ACstrExtractor(atom_config_str: str)[source]
                                                                                              +class ACstrExtractor(atom_config_str: str)[source]

                                                                                              Bases: ACExtractorBase

                                                                                              Extract information from atom.config file. You can get str by slicing the MOVEMENT.

                                                                                              Initialization function.

                                                                                              @@ -303,7 +298,7 @@

                                                                                              Submodules
                                                                                              -get_atom_energies() → ndarray | None[source]
                                                                                              +get_atom_energies() → ndarray | None[source]

                                                                                              Return the energies of individual atoms in material system.

                                                                                              When turning on ENERGY DEPOSITION, PWmat will output energy per atom.

                                                                                              @@ -318,7 +313,7 @@

                                                                                              Submodules
                                                                                              -get_atom_forces() → ndarray[source]
                                                                                              +get_atom_forces() → ndarray[source]

                                                                                              Return the force on atoms in material system.

                                                                                              Returns:
                                                                                              @@ -332,7 +327,7 @@

                                                                                              Submodules
                                                                                              -get_coords() → ndarray[source]
                                                                                              +get_coords() → ndarray[source]

                                                                                              Return the fractional coordinate of atoms in structure.

                                                                                              Returns:
                                                                                              @@ -346,7 +341,7 @@

                                                                                              Submodules
                                                                                              -get_e_tot() → ndarray[source]
                                                                                              +get_e_tot() → ndarray[source]

                                                                                              Return the total energy of structure.

                                                                                              Returns:
                                                                                              @@ -360,7 +355,7 @@

                                                                                              Submodules
                                                                                              -get_lattice() → ndarray[source]
                                                                                              +get_lattice() → ndarray[source]

                                                                                              Return the lattice of structure.

                                                                                              Returns:
                                                                                              @@ -374,7 +369,7 @@

                                                                                              Submodules
                                                                                              -get_magmoms() → ndarray[source]
                                                                                              +get_magmoms() → ndarray[source]

                                                                                              Return the magnetic moments of atoms in structure.

                                                                                              Returns:
                                                                                              @@ -388,7 +383,7 @@

                                                                                              Submodules
                                                                                              -get_n_atoms() → int[source]
                                                                                              +get_n_atoms() → int[source]

                                                                                              Return the number of atoms in structure.

                                                                                              Returns:
                                                                                              @@ -402,7 +397,7 @@

                                                                                              Submodules
                                                                                              -get_types() → ndarray[source]
                                                                                              +get_types() → ndarray[source]

                                                                                              Return the atomic number of atoms in structure.

                                                                                              Returns:
                                                                                              @@ -416,7 +411,7 @@

                                                                                              Submodules
                                                                                              -get_virial() → ndarray | None[source]
                                                                                              +get_virial() → ndarray | None[source]

                                                                                              Return the virial tensor of material system.

                                                                                              Returns:
                                                                                              @@ -432,7 +427,7 @@

                                                                                              Submodules
                                                                                              -class AtomConfig(structure: Structure, sort_structure: bool = False)[source]
                                                                                              +class AtomConfig(structure: Structure, sort_structure: bool = False)[source]

                                                                                              Bases: MSONable

                                                                                              Object for representing the data in a atom.config or final.config file.

                                                                                              Initialization function.

                                                                                              @@ -447,7 +442,7 @@

                                                                                              Submodules
                                                                                              -as_dict()[source]
                                                                                              +as_dict()[source]
                                                                                              Returns:

                                                                                              dict.

                                                                                              @@ -457,7 +452,7 @@

                                                                                              Submodules
                                                                                              -classmethod from_dict(dct: dict) → Self[source]
                                                                                              +classmethod from_dict(dct: dict) → Self[source]

                                                                                              Get a AtomConfig object from a dictionary.

                                                                                              Parameters:
                                                                                              @@ -471,7 +466,7 @@

                                                                                              Submodules
                                                                                              -classmethod from_file(filename: PathLike, mag: bool = False) → Self[source]
                                                                                              +classmethod from_file(filename: PathLike, mag: bool = False) → Self[source]

                                                                                              Get a AtomConfig from a file.

                                                                                              Parameters:
                                                                                              @@ -488,7 +483,7 @@

                                                                                              Submodules
                                                                                              -classmethod from_str(data: str, mag: bool = False) → Self[source]
                                                                                              +classmethod from_str(data: str, mag: bool = False) → Self[source]

                                                                                              Reads a atom.config from a string.

                                                                                              Parameters:
                                                                                              @@ -505,7 +500,7 @@

                                                                                              Submodules
                                                                                              -get_str() → str[source]
                                                                                              +get_str() → str[source]

                                                                                              Return a string describing the structure in atom.config format.

                                                                                              Returns:
                                                                                              @@ -519,7 +514,7 @@

                                                                                              Submodules
                                                                                              -write_file(filename: PathLike, **kwargs)[source]
                                                                                              +write_file(filename: PathLike, **kwargs)[source]

                                                                                              Write AtomConfig to a file.

                                                                                              @@ -527,7 +522,7 @@

                                                                                              Submodules
                                                                                              -class GenKpt(reciprocal_lattice: ndarray, kpoints: dict[str, ndarray], path: list[list[str]], density: float = 0.01)[source]
                                                                                              +class GenKpt(reciprocal_lattice: ndarray, kpoints: dict[str, ndarray], path: list[list[str]], density: float = 0.01)[source]

                                                                                              Bases: MSONable

                                                                                              Read and write gen.kpt. This file just generates line-mode kpoints.

                                                                                              Initialization function.

                                                                                              @@ -543,7 +538,7 @@

                                                                                              Submodules
                                                                                              -classmethod from_structure(structure: Structure, dim: int, density: float = 0.01) → Self[source]
                                                                                              +classmethod from_structure(structure: Structure, dim: int, density: float = 0.01) → Self[source]

                                                                                              Obtain a AtomConfig object from Structure object.

                                                                                              Parameters:
                                                                                              @@ -559,13 +554,13 @@

                                                                                              Submodules
                                                                                              -get_str()[source]
                                                                                              +get_str()[source]

                                                                                              Get a string to be written as a gen.kpt file.

                                                                                              -write_file(filename: PathLike)[source]
                                                                                              +write_file(filename: PathLike)[source]

                                                                                              Write gen.kpt to a file.

                                                                                              Parameters:
                                                                                              @@ -578,7 +573,7 @@

                                                                                              Submodules
                                                                                              -class HighSymmetryPoint(reciprocal_lattice: ndarray, kpts: dict[str, list], path: list[list[str]], density: float)[source]
                                                                                              +class HighSymmetryPoint(reciprocal_lattice: ndarray, kpts: dict[str, list], path: list[list[str]], density: float)[source]

                                                                                              Bases: MSONable

                                                                                              Read and write HIGH_SYMMETRY_POINTS file which generate line-mode kpoints.

                                                                                              Initialization function.

                                                                                              @@ -594,7 +589,7 @@

                                                                                              Submodules
                                                                                              -classmethod from_structure(structure: Structure, dim: int, density: float = 0.01) → Self[source]
                                                                                              +classmethod from_structure(structure: Structure, dim: int, density: float = 0.01) → Self[source]

                                                                                              Obtain HighSymmetry object from Structure object.

                                                                                              Parameters:
                                                                                              @@ -610,13 +605,13 @@

                                                                                              Submodules
                                                                                              -get_str() → str[source]
                                                                                              +get_str() → str[source]

                                                                                              Get a string describing high symmetry points in HIGH_SYMMETRY_POINTS format.

                                                                                              -write_file(filename: PathLike)[source]
                                                                                              +write_file(filename: PathLike)[source]

                                                                                              Write HighSymmetryPoint to a file.

                                                                                              @@ -624,12 +619,12 @@

                                                                                              Submodules
                                                                                              -class LineLocator[source]
                                                                                              +class LineLocator[source]

                                                                                              Bases: MSONable

                                                                                              Find the line indices (starts from 1) of a certain paragraph of text from the file.

                                                                                              -static locate_all_lines(file_path: PathLike, content: str, exclusion: str = '') → list[int][source]
                                                                                              +static locate_all_lines(file_path: PathLike, content: str, exclusion: str = '') → list[int][source]

                                                                                              Locate the line in file where a certain paragraph of text is located (return all indices).

                                                                                              Parameters:
                                                                                              @@ -646,12 +641,12 @@

                                                                                              Submodules
                                                                                              -class ListLocator[source]
                                                                                              +class ListLocator[source]

                                                                                              Bases: MSONable

                                                                                              Find the element indices (starts from 0) of a certain paragraph of text from the list.

                                                                                              -static locate_all_lines(strs_lst: list[str], content: str, exclusion: str = '') → list[int][source]
                                                                                              +static locate_all_lines(strs_lst: list[str], content: str, exclusion: str = '') → list[int][source]

                                                                                              Locate the elements in list where a certain paragraph of text is located (return all indices).

                                                                                              Parameters:
                                                                                              @@ -671,7 +666,7 @@

                                                                                              Submodules

                                                                                              pymatgen.io.pwmat.outputs module

                                                                                              -class DosSpin(filename: PathLike)[source]
                                                                                              +class DosSpin(filename: PathLike)[source]

                                                                                              Bases: MSONable

                                                                                              Extract information of DOS from DOS_SPIN file: - DOS.totalspin, DOS.totalspin_projected @@ -679,13 +674,13 @@

                                                                                              Submodules
                                                                                              -property dos: ndarray[source]
                                                                                              +property dos: ndarray[source]

                                                                                              Value of density of state.

                                                                                              -get_partial_dos(part: str) → ndarray[source]
                                                                                              +get_partial_dos(part: str) → ndarray[source]

                                                                                              Get partial dos for give element or orbital.

                                                                                              Parameters:
                                                                                              @@ -710,7 +705,7 @@

                                                                                              Submodules
                                                                                              -property labels: list[str][source]
                                                                                              +property labels: list[str][source]

                                                                                              The name of the partial density of states.

                                                                                              @@ -718,7 +713,7 @@

                                                                                              Submodules
                                                                                              -class Movement(filename: PathLike, ionic_step_skip: int | None = None, ionic_step_offset: int | None = None)[source]
                                                                                              +class Movement(filename: PathLike, ionic_step_skip: int | None = None, ionic_step_offset: int | None = None)[source]

                                                                                              Bases: MSONable

                                                                                              Parser for data in MOVEMENT which records trajectory during MD.

                                                                                              Initialization function.

                                                                                              @@ -738,7 +733,7 @@

                                                                                              Submodules
                                                                                              -property atom_configs: list[Structure][source]
                                                                                              +property atom_configs: list[Structure][source]

                                                                                              AtomConfig for structures contained in MOVEMENT file.

                                                                                              Returns:
                                                                                              @@ -752,7 +747,7 @@

                                                                                              Submodules
                                                                                              -property atom_forces: ndarray[source]
                                                                                              +property atom_forces: ndarray[source]

                                                                                              Forces on atoms in each structures contained in MOVEMENT.

                                                                                              Returns:
                                                                                              @@ -770,7 +765,7 @@

                                                                                              Submodules
                                                                                              -property e_atoms: ndarray[source]
                                                                                              +property e_atoms: ndarray[source]

                                                                                              Individual energies of atoms in each ionic step structures contained in MOVEMENT.

                                                                                              @@ -789,7 +784,7 @@

                                                                                              Submodules
                                                                                              -property e_tots: ndarray[source]
                                                                                              +property e_tots: ndarray[source]

                                                                                              Total energies of each ionic step structures contained in MOVEMENT.

                                                                                              Returns:
                                                                                              @@ -807,7 +802,7 @@

                                                                                              Submodules
                                                                                              -property virials: ndarray[source]
                                                                                              +property virials: ndarray[source]

                                                                                              Virial tensor of each ionic step structure contained in MOVEMENT.

                                                                                              Returns:
                                                                                              @@ -827,7 +822,7 @@

                                                                                              Submodules
                                                                                              -class OutFermi(filename: PathLike)[source]
                                                                                              +class OutFermi(filename: PathLike)[source]

                                                                                              Bases: MSONable

                                                                                              Extract fermi energy (eV) from OUT.FERMI.

                                                                                              Initialization function.

                                                                                              @@ -838,7 +833,7 @@

                                                                                              Submodules
                                                                                              -property e_fermi: float[source]
                                                                                              +property e_fermi: float[source]

                                                                                              The fermi energy level.

                                                                                              Returns:
                                                                                              @@ -854,7 +849,7 @@

                                                                                              Submodules
                                                                                              -class Report(filename: PathLike)[source]
                                                                                              +class Report(filename: PathLike)[source]

                                                                                              Bases: MSONable

                                                                                              Extract information of spin, kpoints, bands, eigenvalues from REPORT file.

                                                                                              Initialization function.

                                                                                              @@ -865,7 +860,7 @@

                                                                                              Submodules
                                                                                              -property eigenvalues: ndarray[source]
                                                                                              +property eigenvalues: ndarray[source]

                                                                                              The eigenvalues.

                                                                                              Returns:
                                                                                              @@ -883,38 +878,38 @@

                                                                                              Submodules
                                                                                              -property hsps: dict[str, ndarray][source]
                                                                                              +property hsps: dict[str, ndarray][source]

                                                                                              The labels and fractional coordinates of high symmetry points as dict[str, np.ndarray]. Empty dict when task is not line-mode kpath.

                                                                                              -property kpoints: ndarray[source]
                                                                                              +property kpoints: ndarray[source]

                                                                                              The fractional coordinates of kpoints.

                                                                                              -property kpoints_weight: ndarray[source]
                                                                                              +property kpoints_weight: ndarray[source]

                                                                                              The weight of kpoints.

                                                                                              -property n_bands: int[source]
                                                                                              +property n_bands: int[source]

                                                                                              The number of bands.

                                                                                              -property n_kpoints: int[source]
                                                                                              +property n_kpoints: int[source]

                                                                                              The number of k-points.

                                                                                              -property spin: int[source]
                                                                                              +property spin: int[source]

                                                                                              The spin switches.

                                                                                              Returns:
                                                                                              diff --git a/docs/pymatgen.io.qchem.html b/docs/pymatgen.io.qchem.html index 7d6d0d04d94..6da38dfede9 100644 --- a/docs/pymatgen.io.qchem.html +++ b/docs/pymatgen.io.qchem.html @@ -1,25 +1,23 @@ + + - pymatgen.io.qchem package — pymatgen 2025.1.23 documentation + pymatgen.io.qchem package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                              - 2025.1.23 -
                                                                                              @@ -176,7 +171,7 @@

                                                                                              Submodules
                                                                                              -class QCInput(molecule: Molecule | list[Molecule] | Literal['read'], rem: dict, opt: dict[str, list] | None = None, pcm: dict | None = None, solvent: dict | None = None, smx: dict | None = None, scan: dict[str, list] | None = None, van_der_waals: dict[str, float] | None = None, vdw_mode: str = 'atomic', plots: dict | None = None, nbo: dict | None = None, geom_opt: dict | None = None, cdft: list[list[dict]] | None = None, almo_coupling: list[list[tuple[int, int]]] | None = None, svp: dict | None = None, pcm_nonels: dict | None = None)[source]
                                                                                              +class QCInput(molecule: Molecule | list[Molecule] | Literal['read'], rem: dict, opt: dict[str, list] | None = None, pcm: dict | None = None, solvent: dict | None = None, smx: dict | None = None, scan: dict[str, list] | None = None, van_der_waals: dict[str, float] | None = None, vdw_mode: str = 'atomic', plots: dict | None = None, nbo: dict | None = None, geom_opt: dict | None = None, cdft: list[list[dict]] | None = None, almo_coupling: list[list[tuple[int, int]]] | None = None, svp: dict | None = None, pcm_nonels: dict | None = None)[source]

                                                                                              Bases: InputFile

                                                                                              An object representing a QChem input file. QCInput attributes represent different sections of a QChem input file. To add a new section one needs to modify __init__, __str__, from_sting and add static methods @@ -333,7 +328,7 @@

                                                                                              Submodules
                                                                                              -static almo_template(almo_coupling: list[list[tuple[int, int]]]) → str[source]
                                                                                              +static almo_template(almo_coupling: list[list[tuple[int, int]]]) → str[source]
                                                                                              Parameters:

                                                                                              almo – list of lists of int 2-tuples.

                                                                                              @@ -349,7 +344,7 @@

                                                                                              Submodules
                                                                                              -static cdft_template(cdft: list[list[dict]]) → str[source]
                                                                                              +static cdft_template(cdft: list[list[dict]]) → str[source]
                                                                                              Parameters:

                                                                                              cdft – list of lists of dicts.

                                                                                              @@ -365,7 +360,7 @@

                                                                                              Submodules
                                                                                              -static find_sections(string: str) → list[source]
                                                                                              +static find_sections(string: str) → list[source]

                                                                                              Find sections in the string.

                                                                                              Parameters:
                                                                                              @@ -379,7 +374,7 @@

                                                                                              Submodules
                                                                                              -classmethod from_file(filename: str | Path) → Self[source]
                                                                                              +classmethod from_file(filename: str | Path) → Self[source]

                                                                                              Create QcInput from file.

                                                                                              Parameters:
                                                                                              @@ -393,7 +388,7 @@

                                                                                              Submodules
                                                                                              -classmethod from_multi_jobs_file(filename: str) → list[Self][source]
                                                                                              +classmethod from_multi_jobs_file(filename: str) → list[Self][source]

                                                                                              Create list of QcInput from a file.

                                                                                              Parameters:
                                                                                              @@ -407,7 +402,7 @@

                                                                                              Submodules
                                                                                              -classmethod from_str(string: str) → Self[source]
                                                                                              +classmethod from_str(string: str) → Self[source]

                                                                                              Read QcInput from string.

                                                                                              Parameters:
                                                                                              @@ -421,7 +416,7 @@

                                                                                              Submodules
                                                                                              -static geom_opt_template(geom_opt: dict) → str[source]
                                                                                              +static geom_opt_template(geom_opt: dict) → str[source]
                                                                                              Parameters:

                                                                                              geom_opt (dict) – Geometry optimization section.

                                                                                              @@ -437,13 +432,13 @@

                                                                                              Submodules
                                                                                              -get_str() → str[source]
                                                                                              +get_str() → str[source]

                                                                                              Return a string representation of an entire input file.

                                                                                              -static molecule_template(molecule: Molecule | list[Molecule] | Literal['read']) → str[source]
                                                                                              +static molecule_template(molecule: Molecule | list[Molecule] | Literal['read']) → str[source]
                                                                                              Parameters:

                                                                                              molecule (Molecule, list of Molecules, or "read")

                                                                                              @@ -459,7 +454,7 @@

                                                                                              Submodules
                                                                                              -static multi_job_string(job_list: list[QCInput]) → str[source]
                                                                                              +static multi_job_string(job_list: list[QCInput]) → str[source]
                                                                                              Parameters:

                                                                                              job_list (list[QCInput]) – List of QChem jobs.

                                                                                              @@ -475,7 +470,7 @@

                                                                                              Submodules
                                                                                              -static nbo_template(nbo: dict) → str[source]
                                                                                              +static nbo_template(nbo: dict) → str[source]
                                                                                              Parameters:

                                                                                              nbo (dict) – NBO section.

                                                                                              @@ -491,7 +486,7 @@

                                                                                              Submodules
                                                                                              -static opt_template(opt: dict[str, list]) → str[source]
                                                                                              +static opt_template(opt: dict[str, list]) → str[source]

                                                                                              Optimization template.

                                                                                              Parameters:
                                                                                              @@ -508,7 +503,7 @@

                                                                                              Submodules
                                                                                              -static pcm_nonels_template(pcm_nonels: dict) → str[source]
                                                                                              +static pcm_nonels_template(pcm_nonels: dict) → str[source]

                                                                                              Template for the $pcm_nonels section.

                                                                                              Arg

                                                                                              pcm_nonels: dict of CMIRS parameters, e.g. @@ -544,7 +539,7 @@

                                                                                              Submodules
                                                                                              -static pcm_template(pcm: dict) → str[source]
                                                                                              +static pcm_template(pcm: dict) → str[source]

                                                                                              PCM run template.

                                                                                              Parameters:
                                                                                              @@ -561,7 +556,7 @@

                                                                                              Submodules
                                                                                              -static plots_template(plots: dict) → str[source]
                                                                                              +static plots_template(plots: dict) → str[source]
                                                                                              Parameters:

                                                                                              plots (dict) – Plots section.

                                                                                              @@ -577,7 +572,7 @@

                                                                                              Submodules
                                                                                              -static read_almo(string: str) → list[list[tuple[int, int]]][source]
                                                                                              +static read_almo(string: str) → list[list[tuple[int, int]]][source]

                                                                                              Read ALMO coupling parameters from string.

                                                                                              Parameters:
                                                                                              @@ -594,7 +589,7 @@

                                                                                              Submodules
                                                                                              -static read_cdft(string: str) → list[list[dict]][source]
                                                                                              +static read_cdft(string: str) → list[list[dict]][source]

                                                                                              Read cdft parameters from string.

                                                                                              Parameters:
                                                                                              @@ -611,7 +606,7 @@

                                                                                              Submodules
                                                                                              -static read_geom_opt(string: str) → dict[source]
                                                                                              +static read_geom_opt(string: str) → dict[source]

                                                                                              Read geom_opt parameters from string.

                                                                                              Parameters:
                                                                                              @@ -628,7 +623,7 @@

                                                                                              Submodules
                                                                                              -static read_molecule(string: str) → Molecule | list[Molecule] | Literal['read'][source]
                                                                                              +static read_molecule(string: str) → Molecule | list[Molecule] | Literal['read'][source]

                                                                                              Read molecule from string.

                                                                                              Parameters:
                                                                                              @@ -642,7 +637,7 @@

                                                                                              Submodules
                                                                                              -static read_nbo(string: str) → dict[source]
                                                                                              +static read_nbo(string: str) → dict[source]

                                                                                              Read nbo parameters from string.

                                                                                              Parameters:
                                                                                              @@ -659,7 +654,7 @@

                                                                                              Submodules
                                                                                              -static read_opt(string: str) → dict[str, list][source]
                                                                                              +static read_opt(string: str) → dict[str, list][source]

                                                                                              Read opt section from string.

                                                                                              Parameters:
                                                                                              @@ -676,7 +671,7 @@

                                                                                              Submodules
                                                                                              -static read_pcm(string: str) → dict[source]
                                                                                              +static read_pcm(string: str) → dict[source]

                                                                                              Read pcm parameters from string.

                                                                                              Parameters:
                                                                                              @@ -693,7 +688,7 @@

                                                                                              Submodules
                                                                                              -static read_pcm_nonels(string: str) → dict[source]
                                                                                              +static read_pcm_nonels(string: str) → dict[source]

                                                                                              Read pcm_nonels parameters from string.

                                                                                              Parameters:
                                                                                              @@ -710,7 +705,7 @@

                                                                                              Submodules
                                                                                              -static read_plots(string: str) → dict[source]
                                                                                              +static read_plots(string: str) → dict[source]

                                                                                              Read plots parameters from string.

                                                                                              Parameters:
                                                                                              @@ -727,7 +722,7 @@

                                                                                              Submodules
                                                                                              -static read_rem(string: str) → dict[source]
                                                                                              +static read_rem(string: str) → dict[source]

                                                                                              Parse rem from string.

                                                                                              Parameters:
                                                                                              @@ -744,7 +739,7 @@

                                                                                              Submodules
                                                                                              -static read_scan(string: str) → dict[str, list][source]
                                                                                              +static read_scan(string: str) → dict[str, list][source]

                                                                                              Read scan section from a string.

                                                                                              Parameters:
                                                                                              @@ -758,7 +753,7 @@

                                                                                              Submodules
                                                                                              -static read_smx(string: str) → dict[source]
                                                                                              +static read_smx(string: str) → dict[source]

                                                                                              Read smx parameters from string.

                                                                                              Parameters:
                                                                                              @@ -772,7 +767,7 @@

                                                                                              Submodules
                                                                                              -static read_solvent(string: str) → dict[source]
                                                                                              +static read_solvent(string: str) → dict[source]

                                                                                              Read solvent parameters from string.

                                                                                              Parameters:
                                                                                              @@ -789,13 +784,13 @@

                                                                                              Submodules
                                                                                              -static read_svp(string: str) → dict[source]
                                                                                              +static read_svp(string: str) → dict[source]

                                                                                              Read svp parameters from string.

                                                                                              -static read_vdw(string: str) → tuple[str, dict][source]
                                                                                              +static read_vdw(string: str) → tuple[str, dict][source]

                                                                                              Read van der Waals parameters from string.

                                                                                              Parameters:
                                                                                              @@ -812,7 +807,7 @@

                                                                                              Submodules
                                                                                              -static rem_template(rem: dict[str, Any]) → str[source]
                                                                                              +static rem_template(rem: dict[str, Any]) → str[source]
                                                                                              Parameters:

                                                                                              rem (dict[str, Any]) – REM section.

                                                                                              @@ -828,7 +823,7 @@

                                                                                              Submodules
                                                                                              -static scan_template(scan: dict[str, list]) → str[source]
                                                                                              +static scan_template(scan: dict[str, list]) → str[source]

                                                                                              Get string representing Q-Chem input format for scan section.

                                                                                              Parameters:
                                                                                              @@ -840,7 +835,7 @@

                                                                                              Submodules
                                                                                              -static smx_template(smx: dict) → str[source]
                                                                                              +static smx_template(smx: dict) → str[source]
                                                                                              Parameters:

                                                                                              smx (dict) – Solvation model with short-range corrections.

                                                                                              @@ -856,7 +851,7 @@

                                                                                              Submodules
                                                                                              -static solvent_template(solvent: dict) → str[source]
                                                                                              +static solvent_template(solvent: dict) → str[source]

                                                                                              Solvent template.

                                                                                              Parameters:
                                                                                              @@ -873,7 +868,7 @@

                                                                                              Submodules
                                                                                              -static svp_template(svp: dict) → str[source]
                                                                                              +static svp_template(svp: dict) → str[source]

                                                                                              Template for the $svp section.

                                                                                              Parameters:
                                                                                              @@ -898,7 +893,7 @@

                                                                                              Submodules
                                                                                              -static van_der_waals_template(radii: dict[str, float], mode: str = 'atomic') → str[source]
                                                                                              +static van_der_waals_template(radii: dict[str, float], mode: str = 'atomic') → str[source]
                                                                                              Parameters:
                                                                                                @@ -924,7 +919,7 @@

                                                                                                Submodules
                                                                                                -static write_multi_job_file(job_list: list[QCInput], filename: str)[source]
                                                                                                +static write_multi_job_file(job_list: list[QCInput], filename: str)[source]

                                                                                                Write a multijob file.

                                                                                                Parameters:
                                                                                                @@ -944,7 +939,7 @@

                                                                                                Submodules
                                                                                                -class QCOutput(filename: str)[source]
                                                                                                +class QCOutput(filename: str)[source]

                                                                                                Bases: MSONable

                                                                                                Parse QChem output files.

                                                                                                @@ -954,13 +949,13 @@

                                                                                                Submodules
                                                                                                -as_dict()[source]
                                                                                                +as_dict()[source]

                                                                                                Get MSONable dict representation of QCOutput.

                                                                                                -static multiple_outputs_from_file(filename, keep_sub_files=True)[source]
                                                                                                +static multiple_outputs_from_file(filename, keep_sub_files=True)[source]

                                                                                                Parses a QChem output file with multiple calculations # 1.) Separates the output into sub-files

                                                                                                @@ -975,7 +970,7 @@

                                                                                                Submodules
                                                                                                -check_for_structure_changes(mol1: Molecule, mol2: Molecule) → str[source]
                                                                                                +check_for_structure_changes(mol1: Molecule, mol2: Molecule) → str[source]

                                                                                                Compares connectivity of two molecules (using MoleculeGraph w/ OpenBabelNN). This function will work with two molecules with different atom orderings,

                                                                                                @@ -1010,7 +1005,7 @@

                                                                                                Submodules
                                                                                                -get_percentage(line: str, orbital: str) → str[source]
                                                                                                +get_percentage(line: str, orbital: str) → str[source]

                                                                                                Retrieve the percent character of an orbital.

                                                                                                Parameters:
                                                                                                @@ -1030,7 +1025,7 @@

                                                                                                Submodules
                                                                                                -gradient_parser(filename: str = '131.0') → NDArray[source]
                                                                                                +gradient_parser(filename: str = '131.0') → NDArray[source]

                                                                                                Parse the gradient data from a gradient scratch file.

                                                                                                Parameters:
                                                                                                @@ -1047,7 +1042,7 @@

                                                                                                Submodules
                                                                                                -hessian_parser(filename: str = '132.0', n_atoms: int | None = None) → NDArray[source]
                                                                                                +hessian_parser(filename: str = '132.0', n_atoms: int | None = None) → NDArray[source]

                                                                                                Parse the Hessian data from a Hessian scratch file.

                                                                                                Parameters:
                                                                                                @@ -1067,7 +1062,7 @@

                                                                                                Submodules
                                                                                                -jump_to_header(lines: list[str], header: str) → list[str][source]
                                                                                                +jump_to_header(lines: list[str], header: str) → list[str][source]

                                                                                                Given a list of lines, truncate the start of the list so that the first line of the new list contains the header.

                                                                                                @@ -1088,7 +1083,7 @@

                                                                                                Submodules
                                                                                                -nbo_parser(filename: str) → dict[str, list[DataFrame]][source]
                                                                                                +nbo_parser(filename: str) → dict[str, list[DataFrame]][source]

                                                                                                Parse all the important sections of NBO output.

                                                                                                Parameters:
                                                                                                @@ -1105,7 +1100,7 @@

                                                                                                Submodules
                                                                                                -orbital_coeffs_parser(filename: str = '53.0') → NDArray[source]
                                                                                                +orbital_coeffs_parser(filename: str = '53.0') → NDArray[source]

                                                                                                Parse the orbital coefficients from a scratch file.

                                                                                                Parameters:
                                                                                                @@ -1122,7 +1117,7 @@

                                                                                                Submodules
                                                                                                -parse_hybridization_character(lines: list[str]) → list[DataFrame][source]
                                                                                                +parse_hybridization_character(lines: list[str]) → list[DataFrame][source]

                                                                                                Parse the hybridization character section of NBO output.

                                                                                                Parameters:
                                                                                                @@ -1139,7 +1134,7 @@

                                                                                                Submodules
                                                                                                -parse_hyperbonds(lines: list[str]) → list[DataFrame][source]
                                                                                                +parse_hyperbonds(lines: list[str]) → list[DataFrame][source]

                                                                                                Parse the natural populations section of NBO output.

                                                                                                Parameters:
                                                                                                @@ -1156,7 +1151,7 @@

                                                                                                Submodules
                                                                                                -parse_natural_populations(lines: list[str]) → list[DataFrame][source]
                                                                                                +parse_natural_populations(lines: list[str]) → list[DataFrame][source]

                                                                                                Parse the natural populations section of NBO output.

                                                                                                Parameters:
                                                                                                @@ -1173,7 +1168,7 @@

                                                                                                Submodules
                                                                                                -parse_perturbation_energy(lines: list[str]) → list[DataFrame][source]
                                                                                                +parse_perturbation_energy(lines: list[str]) → list[DataFrame][source]

                                                                                                Parse the perturbation energy section of NBO output.

                                                                                                Parameters:
                                                                                                @@ -1190,7 +1185,7 @@

                                                                                                Submodules
                                                                                                -z_int(string: str) → int[source]
                                                                                                +z_int(string: str) → int[source]

                                                                                                Convert string to integer. If string empty, return -1.

                                                                                                @@ -1212,7 +1207,7 @@

                                                                                                Submodules
                                                                                                -class ForceSet(molecule: Molecule, basis_set: str = 'def2-tzvpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]
                                                                                                +class ForceSet(molecule: Molecule, basis_set: str = 'def2-tzvpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]

                                                                                                Bases: QChemDictSet

                                                                                                QChemDictSet for a force (gradient) calculation.

                                                                                                @@ -1382,7 +1377,7 @@

                                                                                                Submodules
                                                                                                -class FreqSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]
                                                                                                +class FreqSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]

                                                                                                Bases: QChemDictSet

                                                                                                QChemDictSet for a frequency calculation.

                                                                                                @@ -1552,7 +1547,7 @@

                                                                                                Submodules
                                                                                                -class OptSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]
                                                                                                +class OptSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, overwrite_inputs: dict | None = None)[source]

                                                                                                Bases: QChemDictSet

                                                                                                QChemDictSet for a geometry optimization.

                                                                                                @@ -1737,7 +1732,7 @@

                                                                                                Submodules
                                                                                                -class PESScanSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, overwrite_inputs: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic')[source]
                                                                                                +class PESScanSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, overwrite_inputs: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic')[source]

                                                                                                Bases: QChemDictSet

                                                                                                QChemDictSet for a potential energy surface scan (PES_SCAN) calculation, used primarily to identify possible transition states or to sample different @@ -1839,7 +1834,7 @@

                                                                                                Submodules
                                                                                                -class QChemDictSet(molecule: Molecule, job_type: str, basis_set: str, scf_algorithm: str, qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, max_scf_cycles: int = 100, geom_opt_max_cycles: int = 200, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, almo_coupling_states: list[list[tuple[int, int]]] | None = None, overwrite_inputs: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', extra_scf_print: bool = False)[source]
                                                                                                +class QChemDictSet(molecule: Molecule, job_type: str, basis_set: str, scf_algorithm: str, qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, max_scf_cycles: int = 100, geom_opt_max_cycles: int = 200, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, almo_coupling_states: list[list[tuple[int, int]]] | None = None, overwrite_inputs: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', extra_scf_print: bool = False)[source]

                                                                                                Bases: QCInput

                                                                                                Build a QCInput given all the various input parameters. Can be extended by standard implementations below.

                                                                                                @@ -2068,7 +2063,7 @@

                                                                                                Submodules
                                                                                                -write(input_file: PathLike) → None[source]
                                                                                                +write(input_file: PathLike) → None[source]
                                                                                                Parameters:

                                                                                                input_file (PathLike) – Filename.

                                                                                                @@ -2080,7 +2075,7 @@

                                                                                                Submodules
                                                                                                -class SinglePointSet(molecule: Molecule, basis_set: str = 'def2-tzvpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, almo_coupling_states: list[list[tuple[int, int]]] | None = None, extra_scf_print: bool = False, overwrite_inputs: dict | None = None)[source]
                                                                                                +class SinglePointSet(molecule: Molecule, basis_set: str = 'def2-tzvpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal['atomic', 'sequential'] = 'atomic', cdft_constraints: list[list[dict]] | None = None, almo_coupling_states: list[list[tuple[int, int]]] | None = None, extra_scf_print: bool = False, overwrite_inputs: dict | None = None)[source]

                                                                                                Bases: QChemDictSet

                                                                                                QChemDictSet for a single point calculation.

                                                                                                @@ -2289,7 +2284,7 @@

                                                                                                Submodules
                                                                                                -class TransitionStateSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, geom_opt: dict | None = None, overwrite_inputs: dict | None = None, vdw_mode='atomic')[source]
                                                                                                +class TransitionStateSet(molecule: Molecule, basis_set: str = 'def2-svpd', scf_algorithm: str = 'diis', qchem_version: int = 5, dft_rung: int = 4, pcm_dielectric: float | None = None, isosvp_dielectric: float | None = None, smd_solvent: str | None = None, cmirs_solvent: Literal['water', 'acetonitrile', 'dimethyl sulfoxide', 'cyclohexane', 'benzene'] | None = None, custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, geom_opt: dict | None = None, overwrite_inputs: dict | None = None, vdw_mode='atomic')[source]

                                                                                                Bases: QChemDictSet

                                                                                                QChemDictSet for a transition-state search.

                                                                                                @@ -2384,7 +2379,7 @@

                                                                                                Submodules
                                                                                                -lower_and_check_unique(dict_to_check)[source]
                                                                                                +lower_and_check_unique(dict_to_check)[source]

                                                                                                Takes a dictionary and makes all the keys lower case. Also converts all numeric values (floats, ints) to str and replaces “jobtype” with “job_type” just so that key specifically can be called elsewhere without ambiguity. Finally, ensures that @@ -2409,14 +2404,14 @@

                                                                                                Submodules
                                                                                                -process_parsed_coords(coords)[source]
                                                                                                +process_parsed_coords(coords)[source]

                                                                                                Takes a set of parsed coordinates, which come as an array of strings, and returns a numpy array of floats.

                                                                                                -process_parsed_fock_matrix(fock_matrix)[source]
                                                                                                +process_parsed_fock_matrix(fock_matrix)[source]

                                                                                                The Fock matrix is parsed as a list, while it should actually be a square matrix, this function takes the list of finds the right dimensions in order to reshape the matrix.

                                                                                                @@ -2424,7 +2419,7 @@

                                                                                                Submodules
                                                                                                -process_parsed_hess(hess_data)[source]
                                                                                                +process_parsed_hess(hess_data)[source]

                                                                                                Takes the information contained in a HESS file and converts it into the format of the machine-readable 132.0 file which can be printed out to be read into subsequent optimizations.

                                                                                                @@ -2432,13 +2427,13 @@

                                                                                                Submodules
                                                                                                -read_matrix_pattern(header_pattern, footer_pattern, elements_pattern, text, postprocess=<class 'str'>)[source]
                                                                                                +read_matrix_pattern(header_pattern, footer_pattern, elements_pattern, text, postprocess=<class 'str'>)[source]

                                                                                                Parse a matrix to get the quantities in a numpy array.

                                                                                                -read_pattern(text_str, patterns, terminate_on_match=False, postprocess=<class 'str'>)[source]
                                                                                                +read_pattern(text_str, patterns, terminate_on_match=False, postprocess=<class 'str'>)[source]

                                                                                                General pattern reading on an input string.

                                                                                                Parameters:
                                                                                                @@ -2465,7 +2460,7 @@

                                                                                                Submodules
                                                                                                -read_table_pattern(text_str, header_pattern, row_pattern, footer_pattern, postprocess=<class 'str'>, attribute_name=None, last_one_only=False)[source]
                                                                                                +read_table_pattern(text_str, header_pattern, row_pattern, footer_pattern, postprocess=<class 'str'>, attribute_name=None, last_one_only=False)[source]

                                                                                                Parse table-like data. A table composes of three parts: header, main body, footer. All the data matches “row pattern” in the main body will be returned.

                                                                                                diff --git a/docs/pymatgen.io.vasp.html b/docs/pymatgen.io.vasp.html index 1178e87ee38..fb93f628809 100644 --- a/docs/pymatgen.io.vasp.html +++ b/docs/pymatgen.io.vasp.html @@ -1,25 +1,23 @@ + + - pymatgen.io.vasp package — pymatgen 2025.1.23 documentation + pymatgen.io.vasp package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                                - 2025.1.23 -
                                                                                                @@ -177,6 +172,7 @@
                                                                                              • PotcarSingle.functional_class
                                                                                              • PotcarSingle.functional_dir
                                                                                              • PotcarSingle.functional_tags
                                                                                                • +
                                                                                              • PotcarSingle.get_electron_configuration()
                                                                                              • PotcarSingle.hash_sha256_from_file
                                                                                              • PotcarSingle.identify_potcar()
                                                                                              • PotcarSingle.identify_potcar_hash_based()
                                                                                                • @@ -496,6 +492,7 @@
                                                                                              • pymatgen.io.vasp.sets module
                                                                                                • +
                                                                                              • NEBSet +
                                                                                              • VaspInputGenerator
                                                                                              • VaspInputSet
                                                                                                • VaspInputSet.as_dict()
                                                                                                  • @@ -849,13 +847,13 @@

                                                                                                  Submodules
                                                                                                  -class VaspDoc[source]
                                                                                                  +class VaspDoc[source]

                                                                                                  Bases: object

                                                                                                  A VASP documentation helper.

                                                                                                  Init for VaspDoc.

                                                                                                  -classmethod get_help(tag: str, fmt: str = 'text') → str[source]
                                                                                                  +classmethod get_help(tag: str, fmt: str = 'text') → str[source]

                                                                                                  Get help on a VASP tag.

                                                                                                  Parameters:
                                                                                                  @@ -869,13 +867,13 @@

                                                                                                  Submodules
                                                                                                  -classmethod get_incar_tags() → list[str][source]
                                                                                                  +classmethod get_incar_tags() → list[str][source]

                                                                                                  Get a list of all INCAR tags from the VASP wiki.

                                                                                                  -print_help(tag: str) → None[source]
                                                                                                  +print_help(tag: str) → None[source]

                                                                                                  Print the help for a TAG.

                                                                                                  Parameters:
                                                                                                  @@ -886,7 +884,7 @@

                                                                                                  Submodules
                                                                                                  -print_jupyter_help(tag: str) → None[source]
                                                                                                  +print_jupyter_help(tag: str) → None[source]

                                                                                                  Display HTML help in ipython notebook.

                                                                                                  Parameters:
                                                                                                  @@ -904,21 +902,21 @@

                                                                                                  Submodules
                                                                                                  -exception BadIncarWarning[source]
                                                                                                  +exception BadIncarWarning[source]

                                                                                                  Bases: UserWarning

                                                                                                  Warning class for bad INCAR parameters.

                                                                                                  -exception BadPoscarWarning[source]
                                                                                                  +exception BadPoscarWarning[source]

                                                                                                  Bases: UserWarning

                                                                                                  Warning class for bad POSCAR entries.

                                                                                                  -class Incar(params: dict[str, Any] | None = None)[source]
                                                                                                  +class Incar(params: dict[str, Any] | None = None)[source]

                                                                                                  Bases: UserDict, MSONable

                                                                                                  A case-insensitive dictionary to read/write INCAR files with additional helper functions.

                                                                                                  -check_params() → None[source]
                                                                                                  +check_params() → None[source]

                                                                                                  Check INCAR for invalid tags or values. If a tag doesn’t exist, calculation will still run, however VASP will ignore the tag and set it as default without letting you know.

                                                                                                  @@ -955,12 +953,12 @@

                                                                                                  Submodules
                                                                                                  -copy() → Self[source]
                                                                                                  +copy() → Self[source]

                                                                                                  -diff(other: Self) → dict[str, dict[str, Any]][source]
                                                                                                  +diff(other: Self) → dict[str, dict[str, Any]][source]

                                                                                                  Diff function for Incar. Compare two Incars and indicate which parameters are the same and which are not. Useful for checking whether two runs were done using the same parameters.

                                                                                                  @@ -984,7 +982,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Serialized Incar.

                                                                                                  @@ -997,7 +995,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_file(filename: PathLike) → Self[source]
                                                                                                  +classmethod from_file(filename: PathLike) → Self[source]

                                                                                                  Read an Incar object from a file.

                                                                                                  Parameters:
                                                                                                  @@ -1011,7 +1009,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_str(string: str) → Self[source]
                                                                                                  +classmethod from_str(string: str) → Self[source]

                                                                                                  Read an Incar object from a string.

                                                                                                  Parameters:
                                                                                                  @@ -1025,13 +1023,13 @@

                                                                                                  Submodules
                                                                                                  -get(key: str, default: Any = None) → Any[source]
                                                                                                  +get(key: str, default: Any = None) → Any[source]

                                                                                                  Get a value for a case-insensitive key, return default if not found.

                                                                                                  -get_str(sort_keys: bool = False, pretty: bool = False) → str[source]
                                                                                                  +get_str(sort_keys: bool = False, pretty: bool = False) → str[source]

                                                                                                  Get a string representation of the INCAR. Differ from the __str__ method to provide options for pretty printing.

                                                                                                  @@ -1048,7 +1046,7 @@

                                                                                                  Submodules
                                                                                                  -static proc_val(key: str, val: str) → list | bool | float | int | str[source]
                                                                                                  +static proc_val(key: str, val: str) → list | bool | float | int | str[source]

                                                                                                  Helper method to convert INCAR parameters to proper types like ints, floats, lists, etc.

                                                                                                  @@ -1063,7 +1061,7 @@

                                                                                                  Submodules
                                                                                                  -write_file(filename: PathLike) → None[source]
                                                                                                  +write_file(filename: PathLike) → None[source]

                                                                                                  Write Incar to a file.

                                                                                                  Parameters:
                                                                                                  @@ -1076,7 +1074,7 @@

                                                                                                  Submodules
                                                                                                  -class Kpoints(comment: str = 'Default gamma', num_kpts: int = 0, style: KpointsSupportedModes = KpointsSupportedModes.Gamma, kpts: Sequence[Kpoint] = ((1, 1, 1),), kpts_shift: Vector3D = (0, 0, 0), kpts_weights: list[float] | None = None, coord_type: Literal['Reciprocal', 'Cartesian'] | None = None, labels: list[str] | None = None, tet_number: int = 0, tet_weight: float = 0, tet_connections: list[tuple] | None = None)[source]
                                                                                                  +class Kpoints(comment: str = 'Default gamma', num_kpts: int = 0, style: KpointsSupportedModes = KpointsSupportedModes.Gamma, kpts: Sequence[Kpoint] = ((1, 1, 1),), kpts_shift: Vector3D = (0, 0, 0), kpts_weights: list[float] | None = None, coord_type: Literal['Reciprocal', 'Cartesian'] | None = None, labels: list[str] | None = None, tet_number: int = 0, tet_weight: float = 0, tet_connections: list[tuple] | None = None)[source]

                                                                                                  Bases: MSONable

                                                                                                  KPOINTS reader/writer.

                                                                                                  Highly flexible constructor for Kpoints object. The flexibility comes @@ -1121,13 +1119,13 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[str, Any][source]
                                                                                                  +as_dict() → dict[str, Any][source]

                                                                                                  MSONable dict.

                                                                                                  -classmethod automatic(subdivisions: int, comment: str = 'Fully automatic kpoint scheme') → Self[source]
                                                                                                  +classmethod automatic(subdivisions: int, comment: str = 'Fully automatic kpoint scheme') → Self[source]

                                                                                                  Constructor for a fully automatic Kpoint grid, with Gamma-centered grids and the number of subdivisions along each reciprocal lattice vector determined by the scheme in the @@ -1148,7 +1146,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod automatic_density(structure: Structure, kppa: float, force_gamma: bool = False, comment: str | None = None) → Self[source]
                                                                                                  +classmethod automatic_density(structure: Structure, kppa: float, force_gamma: bool = False, comment: str | None = None) → Self[source]

                                                                                                  Get an automatic Kpoints object based on a structure and a kpoint density. Uses Gamma centered meshes for hexagonal cells and face-centered cells, Monkhorst-Pack grids otherwise.

                                                                                                  @@ -1175,7 +1173,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod automatic_density_by_lengths(structure: Structure, length_densities: Sequence[float], force_gamma: bool = False, comment: str | None = None) → Self[source]
                                                                                                  +classmethod automatic_density_by_lengths(structure: Structure, length_densities: Sequence[float], force_gamma: bool = False, comment: str | None = None) → Self[source]

                                                                                                  Get an automatic Kpoints object based on a structure and a k-point density normalized by lattice constants.

                                                                                                  @@ -1205,7 +1203,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod automatic_density_by_vol(structure: Structure, kppvol: int, force_gamma: bool = False, comment: str | None = None) → Self[source]
                                                                                                  +classmethod automatic_density_by_vol(structure: Structure, kppvol: int, force_gamma: bool = False, comment: str | None = None) → Self[source]

                                                                                                  Get an automatic Kpoints object based on a structure and a kpoint density per inverse Angstrom^3 of reciprocal cell.

                                                                                                  @@ -1229,7 +1227,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod automatic_gamma_density(structure: Structure, kppa: float, comment: str | None = None) → Self[source]
                                                                                                  +classmethod automatic_gamma_density(structure: Structure, kppa: float, comment: str | None = None) → Self[source]

                                                                                                  Get an automatic Kpoints object based on a structure and a kpoint density. Uses Gamma centered meshes always. For GW.

                                                                                                  @@ -1250,7 +1248,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod automatic_linemode(divisions: int, ibz: HighSymmKpath, comment: str = 'Line_mode KPOINTS file') → Self[source]
                                                                                                  +classmethod automatic_linemode(divisions: int, ibz: HighSymmKpath, comment: str = 'Line_mode KPOINTS file') → Self[source]

                                                                                                  Convenient static constructor for a KPOINTS in mode line_mode. gamma centered Monkhorst-Pack grids and the number of subdivisions along each reciprocal lattice vector determined by the scheme in the @@ -1271,13 +1269,13 @@

                                                                                                  Submodules
                                                                                                  -copy() → Self[source]
                                                                                                  +copy() → Self[source]

                                                                                                  Make a copy of the Kpoints object.

                                                                                                  -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -1290,7 +1288,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_file(filename: PathLike) → Self[source]
                                                                                                  +classmethod from_file(filename: PathLike) → Self[source]

                                                                                                  Read a Kpoints object from a KPOINTS file.

                                                                                                  Parameters:
                                                                                                  @@ -1304,7 +1302,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_str(string: str) → Self[source]
                                                                                                  +classmethod from_str(string: str) → Self[source]

                                                                                                  Reads a Kpoints object from a KPOINTS string.

                                                                                                  Parameters:
                                                                                                  @@ -1318,7 +1316,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod gamma_automatic(kpts: Tuple3Ints = (1, 1, 1), shift: Vector3D = (0, 0, 0), comment: str = 'Automatic kpoint scheme') → Self[source]
                                                                                                  +classmethod gamma_automatic(kpts: Tuple3Ints = (1, 1, 1), shift: Vector3D = (0, 0, 0), comment: str = 'Automatic kpoint scheme') → Self[source]

                                                                                                  Construct an automatic Gamma-centered Kpoint grid.

                                                                                                  Parameters:
                                                                                                  @@ -1337,13 +1335,13 @@

                                                                                                  Submodules
                                                                                                  -property kpts: list[tuple[int, int, int] | tuple[int] | tuple[float, float, float]][source]
                                                                                                  +property kpts: list[tuple[int, int, int] | tuple[int] | tuple[float, float, float]][source]

                                                                                                  A sequence of Kpoints, where each Kpoint is a tuple of 3 or 1.

                                                                                                  -classmethod monkhorst_automatic(kpts: Tuple3Ints = (2, 2, 2), shift: Vector3D = (0, 0, 0), comment: str = 'Automatic kpoint scheme') → Self[source]
                                                                                                  +classmethod monkhorst_automatic(kpts: Tuple3Ints = (2, 2, 2), shift: Vector3D = (0, 0, 0), comment: str = 'Automatic kpoint scheme') → Self[source]

                                                                                                  Construct an automatic Monkhorst-Pack Kpoint grid.

                                                                                                  Parameters:
                                                                                                  @@ -1362,19 +1360,19 @@

                                                                                                  Submodules
                                                                                                  -property style: KpointsSupportedModes[source]
                                                                                                  +property style: KpointsSupportedModes[source]

                                                                                                  Style for kpoint generation. One of Kpoints_supported_modes enum.

                                                                                                  -supported_modes[source]
                                                                                                  +supported_modes[source]

                                                                                                  alias of KpointsSupportedModes

                                                                                                  -write_file(filename: PathLike) → None[source]
                                                                                                  +write_file(filename: PathLike) → None[source]

                                                                                                  Write Kpoints to a file.

                                                                                                  Parameters:
                                                                                                  @@ -1387,42 +1385,42 @@

                                                                                                  Submodules
                                                                                                  -class KpointsSupportedModes(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]
                                                                                                  +class KpointsSupportedModes(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)[source]

                                                                                                  Bases: Enum

                                                                                                  Enum type of all supported modes for Kpoint generation.

                                                                                                  -Automatic = 0[source]
                                                                                                  +Automatic = 0[source]
                                                                                                  -Cartesian = 4[source]
                                                                                                  +Cartesian = 4[source]
                                                                                                  -Gamma = 1[source]
                                                                                                  +Gamma = 1[source]
                                                                                                  -Line_mode = 3[source]
                                                                                                  +Line_mode = 3[source]
                                                                                                  -Monkhorst = 2[source]
                                                                                                  +Monkhorst = 2[source]
                                                                                                  -Reciprocal = 5[source]
                                                                                                  +Reciprocal = 5[source]
                                                                                                  -classmethod from_str(mode: str) → Self[source]
                                                                                                  +classmethod from_str(mode: str) → Self[source]
                                                                                                  Parameters:

                                                                                                  mode – String.

                                                                                                  @@ -1437,36 +1435,36 @@

                                                                                                  Submodules
                                                                                                  -class Orbital(n, l, j, E, occ)[source]
                                                                                                  +class Orbital(n, l, j, E, occ)[source]

                                                                                                  Bases: NamedTuple

                                                                                                  Create new instance of Orbital(n, l, j, E, occ)

                                                                                                  -E: float[source]
                                                                                                  +E: float[source]

                                                                                                  Alias for field number 3

                                                                                                  -j: float[source]
                                                                                                  +j: float[source]

                                                                                                  Alias for field number 2

                                                                                                  -l: int[source]
                                                                                                  +l: int[source]

                                                                                                  Alias for field number 1

                                                                                                  -n: int[source]
                                                                                                  +n: int[source]

                                                                                                  Alias for field number 0

                                                                                                  -occ: float[source]
                                                                                                  +occ: float[source]

                                                                                                  Alias for field number 4

                                                                                                  @@ -1474,42 +1472,42 @@

                                                                                                  Submodules
                                                                                                  -class OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)[source]
                                                                                                  +class OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)[source]

                                                                                                  Bases: NamedTuple

                                                                                                  Create new instance of OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)

                                                                                                  -E: float[source]
                                                                                                  +E: float[source]

                                                                                                  Alias for field number 1

                                                                                                  -Rcut: float[source]
                                                                                                  +Rcut: float[source]

                                                                                                  Alias for field number 3

                                                                                                  -Rcut2: float | None[source]
                                                                                                  +Rcut2: float | None[source]

                                                                                                  Alias for field number 5

                                                                                                  -Type: int[source]
                                                                                                  +Type: int[source]

                                                                                                  Alias for field number 2

                                                                                                  -Type2: int | None[source]
                                                                                                  +Type2: int | None[source]

                                                                                                  Alias for field number 4

                                                                                                  -l: int[source]
                                                                                                  +l: int[source]

                                                                                                  Alias for field number 0

                                                                                                  @@ -1517,73 +1515,73 @@

                                                                                                  Submodules
                                                                                                  -exception PmgVaspPspDirError[source]
                                                                                                  +exception PmgVaspPspDirError[source]

                                                                                                  Bases: ValueError

                                                                                                  Error thrown when PMG_VASP_PSP_DIR is not configured, but POTCAR is requested.

                                                                                                  -class Poscar(structure: Structure, comment: str | None = None, selective_dynamics: ArrayLike | None = None, true_names: bool = True, velocities: ArrayLike | None = None, predictor_corrector: ArrayLike | None = None, predictor_corrector_preamble: str | None = None, lattice_velocities: ArrayLike | None = None, sort_structure: bool = False)[source]
                                                                                                  +class Poscar(structure: Structure, comment: str | None = None, selective_dynamics: ArrayLike | None = None, true_names: bool = True, velocities: ArrayLike | None = None, predictor_corrector: ArrayLike | None = None, predictor_corrector_preamble: str | None = None, lattice_velocities: ArrayLike | None = None, sort_structure: bool = False)[source]

                                                                                                  Bases: MSONable

                                                                                                  Represent the data in a POSCAR or CONTCAR file.

                                                                                                  -structure[source]
                                                                                                  +structure[source]

                                                                                                  Associated Structure.

                                                                                                  -comment[source]
                                                                                                  +comment[source]

                                                                                                  Optional comment string.

                                                                                                  -true_names[source]
                                                                                                  +true_names[source]

                                                                                                  Boolean indication whether Poscar contains actual real names parsed from either a POTCAR or the POSCAR itself.

                                                                                                  -selective_dynamics[source]
                                                                                                  +selective_dynamics[source]

                                                                                                  Selective dynamics attribute for each site if available. A Nx3 array of booleans.

                                                                                                  -velocities[source]
                                                                                                  +velocities[source]

                                                                                                  Velocities for each site (typically read in from a CONTCAR). A Nx3 array of floats.

                                                                                                  -predictor_corrector[source]
                                                                                                  +predictor_corrector[source]

                                                                                                  Predictor corrector coordinates and derivatives for each site; i.e. a list of three 1x3 arrays for each site (typically read in from an MD CONTCAR).

                                                                                                  -predictor_corrector_preamble[source]
                                                                                                  +predictor_corrector_preamble[source]

                                                                                                  Predictor corrector preamble contains the predictor-corrector key, POTIM, and thermostat parameters that precede the site-specific predictor corrector data in MD CONTCAR.

                                                                                                  -lattice_velocities[source]
                                                                                                  +lattice_velocities[source]

                                                                                                  Lattice velocities and current lattice (typically read in from an MD CONTCAR). A 6x3 array of floats.

                                                                                                  -temperature[source]
                                                                                                  +temperature[source]

                                                                                                  Temperature of velocity Maxwell-Boltzmann initialization. Initialized to -1 (MB hasn’t been performed).

                                                                                                  @@ -1615,13 +1613,13 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[source]
                                                                                                  +as_dict() → dict[source]

                                                                                                  MSONable dict.

                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -1634,7 +1632,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_file(filename: PathLike, check_for_potcar: bool = True, read_velocities: bool = True, **kwargs: dict[str, Any]) → Self[source]
                                                                                                  +classmethod from_file(filename: PathLike, check_for_potcar: bool = True, read_velocities: bool = True, **kwargs: dict[str, Any]) → Self[source]

                                                                                                  Read POSCAR from a file.

                                                                                                  The code will try its best to determine the elements in the POSCAR in the following order:

                                                                                                  @@ -1669,7 +1667,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_str(data: str, default_names: list[str] | None = None, read_velocities: bool = True) → Self[source]
                                                                                                  +classmethod from_str(data: str, default_names: list[str] | None = None, read_velocities: bool = True) → Self[source]

                                                                                                  Read POSCAR from a string.

                                                                                                  The code will try its best to determine the elements in the POSCAR in the following order:

                                                                                                  @@ -1704,7 +1702,7 @@

                                                                                                  Submodules
                                                                                                  -get_str(direct: bool = True, vasp4_compatible: bool = False, significant_figures: int = 16) → str[source]
                                                                                                  +get_str(direct: bool = True, vasp4_compatible: bool = False, significant_figures: int = 16) → str[source]

                                                                                                  Return a string to be written as a POSCAR file. By default, site symbols are written, which is compatible for VASP >= 5.

                                                                                                  @@ -1732,7 +1730,7 @@

                                                                                                  Submodules
                                                                                                  -get_string(direct: bool = True, vasp4_compatible: bool = False, significant_figures: int = 16) → str[source]
                                                                                                  +get_string(direct: bool = True, vasp4_compatible: bool = False, significant_figures: int = 16) → str[source]

                                                                                                  Return a string to be written as a POSCAR file. By default, site symbols are written, which is compatible for VASP >= 5.

                                                                                                  @@ -1760,38 +1758,38 @@

                                                                                                  Submodules
                                                                                                  -property lattice_velocities: ArrayLike | None[source]
                                                                                                  +property lattice_velocities: ArrayLike | None[source]

                                                                                                  Lattice velocities in Poscar (including the current lattice vectors).

                                                                                                  -property natoms: list[int][source]
                                                                                                  +property natoms: list[int][source]

                                                                                                  Sequence of number of sites of each type associated with the Poscar. Similar to 7th line in VASP 5+ POSCAR or the 6th line in VASP 4 POSCAR.

                                                                                                  -property predictor_corrector: ArrayLike | None[source]
                                                                                                  +property predictor_corrector: ArrayLike | None[source]

                                                                                                  Predictor corrector in Poscar.

                                                                                                  -property predictor_corrector_preamble: str | None[source]
                                                                                                  +property predictor_corrector_preamble: str | None[source]

                                                                                                  Predictor corrector preamble in Poscar.

                                                                                                  -property selective_dynamics: ArrayLike | None[source]
                                                                                                  +property selective_dynamics: ArrayLike | None[source]

                                                                                                  Selective dynamics in Poscar.

                                                                                                  -set_temperature(temperature: float) → None[source]
                                                                                                  +set_temperature(temperature: float) → None[source]

                                                                                                  Initialize the velocities based on Maxwell-Boltzmann distribution. Removes linear, but not angular drift (same as VASP).

                                                                                                  Scale the energies to the exact temperature (microcanonical ensemble) @@ -1808,19 +1806,19 @@

                                                                                                  Submodules
                                                                                                  -property site_symbols: list[str][source]
                                                                                                  +property site_symbols: list[str][source]

                                                                                                  Sequence of symbols associated with the Poscar. Similar to 6th line in VASP 5+ POSCAR.

                                                                                                  -property velocities: ArrayLike | None[source]
                                                                                                  +property velocities: ArrayLike | None[source]

                                                                                                  Velocities in Poscar.

                                                                                                  -write_file(filename: PathLike, **kwargs) → None[source]
                                                                                                  +write_file(filename: PathLike, **kwargs) → None[source]

                                                                                                  Write POSCAR to a file. The supported kwargs are the same as those for the Poscar.get_str method and are passed through directly.

                                                                                                  @@ -1829,7 +1827,7 @@

                                                                                                  Submodules
                                                                                                  -class Potcar(symbols: Sequence[str] | None = None, functional: str | None = None, sym_potcar_map: dict[str, str] | None = None)[source]
                                                                                                  +class Potcar(symbols: Sequence[str] | None = None, functional: str | None = None, sym_potcar_map: dict[str, str] | None = None)[source]

                                                                                                  Bases: list, MSONable

                                                                                                  Read and write POTCAR files for calculations. Consists of a list of PotcarSingle.

                                                                                                  @@ -1852,18 +1850,18 @@

                                                                                                  Submodules
                                                                                                  -FUNCTIONAL_CHOICES: ClassVar[tuple] = ('PBE', 'PBE_52', 'PBE_52_W_HASH', 'PBE_54', 'PBE_54_W_HASH', 'PBE_64', 'LDA', 'LDA_52', 'LDA_52_W_HASH', 'LDA_54', 'LDA_54_W_HASH', 'LDA_64', 'PW91', 'LDA_US', 'PW91_US', 'Perdew_Zunger81')[source]
                                                                                                  +FUNCTIONAL_CHOICES: ClassVar[tuple] = ('PBE', 'PBE_52', 'PBE_52_W_HASH', 'PBE_54', 'PBE_54_W_HASH', 'PBE_64', 'LDA', 'LDA_52', 'LDA_52_W_HASH', 'LDA_54', 'LDA_54_W_HASH', 'LDA_64', 'PW91', 'LDA_US', 'PW91_US', 'Perdew_Zunger81')[source]

                                                                                                  -as_dict() → dict[source]
                                                                                                  +as_dict() → dict[source]

                                                                                                  MSONable dict representation.

                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -1876,7 +1874,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_file(filename: PathLike) → Self[source]
                                                                                                  +classmethod from_file(filename: PathLike) → Self[source]

                                                                                                  Reads Potcar from file.

                                                                                                  Parameters:
                                                                                                  @@ -1890,7 +1888,7 @@

                                                                                                  Submodules
                                                                                                  -set_symbols(symbols: Sequence[str], functional: str | None = None, sym_potcar_map: dict[str, str] | None = None) → None[source]
                                                                                                  +set_symbols(symbols: Sequence[str], functional: str | None = None, sym_potcar_map: dict[str, str] | None = None) → None[source]

                                                                                                  Initialize the POTCAR from a set of symbols. Currently, the POTCARs can be fetched from a location specified in .pmgrc.yaml. Use pmg config to add this setting.

                                                                                                  @@ -1901,7 +1899,7 @@

                                                                                                  Submodules
                                                                                                  -property spec: list[dict][source]
                                                                                                  +property spec: list[dict][source]

                                                                                                  The atomic symbols and hash of all the atoms in the POTCAR file.

                                                                                                  -property symbols: list[str][source]
                                                                                                  +property symbols: list[str][source]

                                                                                                  The atomic symbols of all the atoms in the POTCAR file.

                                                                                                  -write_file(filename: PathLike) → None[source]
                                                                                                  +write_file(filename: PathLike) → None[source]

                                                                                                  Write Potcar to a file.

                                                                                                  Parameters:
                                                                                                  @@ -1936,13 +1934,13 @@

                                                                                                  Submodules
                                                                                                  -class PotcarSingle(data: str, symbol: str | None = None)[source]
                                                                                                  +class PotcarSingle(data: str, symbol: str | None = None)[source]

                                                                                                  Bases: object

                                                                                                  Object for a single POTCAR. The builder assumes the POTCAR contains the complete untouched string “data” and a dict of keywords.

                                                                                                  -data[source]
                                                                                                  +data[source]

                                                                                                  POTCAR data as a string.

                                                                                                  Type:
                                                                                                  @@ -1953,7 +1951,7 @@

                                                                                                  Submodules
                                                                                                  -keywords[source]
                                                                                                  +keywords[source]

                                                                                                  Keywords parsed from the POTCAR as a dict. All keywords are also accessible as attributes in themselves. e.g. potcar.enmax, potcar.encut, etc.

                                                                                                  @@ -1979,13 +1977,13 @@

                                                                                                  Submodules
                                                                                                  -property atomic_no: int[source]
                                                                                                  +property atomic_no: int[source]

                                                                                                  Attempt to return the atomic number based on the VRHFIN keyword.

                                                                                                  -copy() → Self[source]
                                                                                                  +copy() → Self[source]

                                                                                                  Return a copy of the PotcarSingle.

                                                                                                  Returns:
                                                                                                  @@ -1996,19 +1994,36 @@

                                                                                                  Submodules
                                                                                                  -property electron_configuration: list[tuple[int, str, int]] | None[source]
                                                                                                  -

                                                                                                  Electronic configuration of the PotcarSingle.

                                                                                                  +property electron_configuration: list[tuple[int, str, float]][source] +

                                                                                                  Valence electronic configuration corresponding to the ZVAL, +read from the “Atomic configuration” section of POTCAR.

                                                                                                  +
                                                                                                  +
                                                                                                  Returns:
                                                                                                  +

                                                                                                  +
                                                                                                  A list of tuples containing:
                                                                                                    +

                                                                                                  • n (int): Principal quantum number.

                                                                                                    • +

                                                                                                  • subshell (str): Subshell notation (s, p, d, f).

                                                                                                    • +

                                                                                                  • occ (float): Occupation number, limited to ZVAL.

                                                                                                    • +
                                                                                                  +
                                                                                                  +
                                                                                                  +

                                                                                                  +
                                                                                                  +
                                                                                                  Return type:
                                                                                                  +

                                                                                                  list[tuple[int, str, float]]

                                                                                                  +
                                                                                                  +

                                                                                                  -property element: str[source]
                                                                                                  +property element: str[source]

                                                                                                  Attempt to return the atomic symbol based on the VRHFIN keyword.

                                                                                                  -classmethod from_file(filename: PathLike) → Self[source]
                                                                                                  +classmethod from_file(filename: PathLike) → Self[source]

                                                                                                  Read PotcarSingle from file.

                                                                                                  Parameters:
                                                                                                  @@ -2022,7 +2037,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_symbol_and_functional(symbol: str, functional: str | None = None) → Self[source]
                                                                                                  +classmethod from_symbol_and_functional(symbol: str, functional: str | None = None) → Self[source]

                                                                                                  Make a PotcarSingle from a symbol and functional.

                                                                                                  Parameters:
                                                                                                  @@ -2039,35 +2054,67 @@

                                                                                                  Submodules
                                                                                                  -property functional: str | None[source]
                                                                                                  +property functional: str | None[source]

                                                                                                  Functional associated with PotcarSingle.

                                                                                                  -property functional_class: str | None[source]
                                                                                                  +property functional_class: str | None[source]

                                                                                                  Functional class associated with PotcarSingle.

                                                                                                  -functional_dir: ClassVar[dict[str, str]] = {'LDA': 'POT_LDA_PAW', 'LDA_52': 'POT_LDA_PAW_52', 'LDA_52_W_HASH': 'POTPAW_LDA_52', 'LDA_54': 'POT_LDA_PAW_54', 'LDA_54_W_HASH': 'POTPAW_LDA_54', 'LDA_64': 'POT_LDA_PAW_64', 'LDA_US': 'POT_LDA_US', 'PBE': 'POT_GGA_PAW_PBE', 'PBE_52': 'POT_GGA_PAW_PBE_52', 'PBE_52_W_HASH': 'POTPAW_PBE_52', 'PBE_54': 'POT_GGA_PAW_PBE_54', 'PBE_54_W_HASH': 'POTPAW_PBE_54', 'PBE_64': 'POT_PAW_PBE_64', 'PW91': 'POT_GGA_PAW_PW91', 'PW91_US': 'POT_GGA_US_PW91', 'Perdew_Zunger81': 'POT_LDA_PAW'}[source]
                                                                                                  +functional_dir: ClassVar[dict[str, str]] = {'LDA': 'POT_LDA_PAW', 'LDA_52': 'POT_LDA_PAW_52', 'LDA_52_W_HASH': 'POTPAW_LDA_52', 'LDA_54': 'POT_LDA_PAW_54', 'LDA_54_W_HASH': 'POTPAW_LDA_54', 'LDA_64': 'POT_LDA_PAW_64', 'LDA_US': 'POT_LDA_US', 'PBE': 'POT_GGA_PAW_PBE', 'PBE_52': 'POT_GGA_PAW_PBE_52', 'PBE_52_W_HASH': 'POTPAW_PBE_52', 'PBE_54': 'POT_GGA_PAW_PBE_54', 'PBE_54_W_HASH': 'POTPAW_PBE_54', 'PBE_64': 'POT_PAW_PBE_64', 'PW91': 'POT_GGA_PAW_PW91', 'PW91_US': 'POT_GGA_US_PW91', 'Perdew_Zunger81': 'POT_LDA_PAW'}[source]
                                                                                                  -functional_tags: ClassVar[dict[str, dict[Literal['name', 'class'], str]]] = {'91': {'class': 'GGA', 'name': 'PW91'}, 'am': {'class': 'GGA', 'name': 'AM05'}, 'ca': {'class': 'LDA', 'name': 'Perdew-Zunger81'}, 'hl': {'class': 'LDA', 'name': 'Hedin-Lundquist'}, 'lm': {'class': 'GGA', 'name': 'Langreth-Mehl-Hu'}, 'pb': {'class': 'GGA', 'name': 'Perdew-Becke'}, 'pe': {'class': 'GGA', 'name': 'PBE'}, 'ps': {'class': 'GGA', 'name': 'PBEsol'}, 'pw': {'class': 'GGA', 'name': 'PW86'}, 'rp': {'class': 'GGA', 'name': 'revPBE'}, 'wi': {'class': 'LDA', 'name': 'Wigner Interpolation'}}[source]
                                                                                                  +functional_tags: ClassVar[dict[str, dict[Literal['name', 'class'], str]]] = {'91': {'class': 'GGA', 'name': 'PW91'}, 'am': {'class': 'GGA', 'name': 'AM05'}, 'ca': {'class': 'LDA', 'name': 'Perdew-Zunger81'}, 'hl': {'class': 'LDA', 'name': 'Hedin-Lundquist'}, 'lm': {'class': 'GGA', 'name': 'Langreth-Mehl-Hu'}, 'pb': {'class': 'GGA', 'name': 'Perdew-Becke'}, 'pe': {'class': 'GGA', 'name': 'PBE'}, 'ps': {'class': 'GGA', 'name': 'PBEsol'}, 'pw': {'class': 'GGA', 'name': 'PW86'}, 'rp': {'class': 'GGA', 'name': 'revPBE'}, 'wi': {'class': 'LDA', 'name': 'Wigner Interpolation'}}[source]
                                                                                                  +
                                                                                                  +
                                                                                                  +get_electron_configuration(tol: float = 0.01) → list[tuple[int, str, float]][source]
                                                                                                  +

                                                                                                  Valence electronic configuration corresponding to the ZVAL, +read from the “Atomic configuration” section of POTCAR.

                                                                                                  +
                                                                                                  +
                                                                                                  Parameters:
                                                                                                  +

                                                                                                  tol (float) –

                                                                                                  Tolerance for occupation numbers. +- Orbitals with an occupation below tol are considered empty. +- Accumulation of electrons stops once the total occupation

                                                                                                  +
                                                                                                  +

                                                                                                  reaches ZVAL - tol, preventing unnecessary additions.

                                                                                                  +
                                                                                                  +

                                                                                                  +
                                                                                                  +
                                                                                                  Returns:
                                                                                                  +

                                                                                                  +
                                                                                                  A list of tuples containing:
                                                                                                    +

                                                                                                  • n (int): Principal quantum number.

                                                                                                    • +

                                                                                                  • subshell (str): Subshell notation (s, p, d, f).

                                                                                                    • +

                                                                                                  • occ (float): Occupation number, limited to ZVAL.

                                                                                                    • +
                                                                                                  +
                                                                                                  +
                                                                                                  +

                                                                                                  +
                                                                                                  +
                                                                                                  Return type:
                                                                                                  +

                                                                                                  list[tuple[int, str, float]]

                                                                                                  +
                                                                                                  +
                                                                                                  +
                                                                                                  +
                                                                                                  -property hash_sha256_from_file: str | None[source]
                                                                                                  +property hash_sha256_from_file: str | None[source]

                                                                                                  SHA256 hash of the POTCAR file as read from the file. None if no SHA256 hash is found.

                                                                                                  -identify_potcar(mode: Literal['data', 'file'] = 'data', data_tol: float = 1e-06) → tuple[list[str], list[str]][source]
                                                                                                  +identify_potcar(mode: Literal['data', 'file'] = 'data', data_tol: float = 1e-06) → tuple[list[str], list[str]][source]

                                                                                                  Identify the symbol and compatible functionals associated with this PotcarSingle.

                                                                                                  This method checks the summary statistics of either the POTCAR metadadata (PotcarSingle._summary_stats[key][“header”] for key in (“keywords”, “stats”) ) @@ -2098,7 +2145,7 @@

                                                                                                  Submodules
                                                                                                  -identify_potcar_hash_based(mode: Literal['data', 'file'] = 'data') → tuple[list[str], list[str]][source]
                                                                                                  +identify_potcar_hash_based(mode: Literal['data', 'file'] = 'data') → tuple[list[str], list[str]][source]

                                                                                                  Identify the symbol and compatible functionals associated with this PotcarSingle.

                                                                                                  This method checks the MD5 hash of either the POTCAR metadadata (PotcarSingle.md5_header_hash) or the entire POTCAR file (PotcarSingle.md5_computed_file_hash) against a database @@ -2124,7 +2171,7 @@

                                                                                                  Submodules
                                                                                                  -property is_valid: bool[source]
                                                                                                  +property is_valid: bool[source]

                                                                                                  Check that POTCAR matches reference metadata. Parsed metadata is stored in self._summary_stats as a human-readable dict,

                                                                                                  @@ -2175,30 +2222,30 @@

                                                                                                  Submodules
                                                                                                  -property md5_computed_file_hash: str[source]
                                                                                                  +property md5_computed_file_hash: str[source]

                                                                                                  MD5 hash of the entire PotcarSingle.

                                                                                                  -property md5_header_hash: str[source]
                                                                                                  +property md5_header_hash: str[source]

                                                                                                  MD5 hash of the metadata defining the PotcarSingle.

                                                                                                  -property nelectrons: float[source]
                                                                                                  +property nelectrons: float[source]

                                                                                                  Number of electrons.

                                                                                                  -parse_functions: ClassVar[dict[str, Any]] = {'COPYR': <method 'strip' of 'str' objects>, 'DEXC': <function _parse_float>, 'EATOM': <function _parse_float>, 'EAUG': <function _parse_float>, 'EMMIN': <function _parse_float>, 'ENMAX': <function _parse_float>, 'ENMIN': <function _parse_float>, 'GGA': <function _parse_list>, 'ICORE': <function _parse_int>, 'IUNSCR': <function _parse_int>, 'LCOR': <function _parse_bool>, 'LEXCH': <method 'strip' of 'str' objects>, 'LPAW': <function _parse_bool>, 'LULTRA': <function _parse_bool>, 'LUNSCR': <function _parse_bool>, 'NDATA': <function _parse_int>, 'POMASS': <function _parse_float>, 'QCUT': <function _parse_float>, 'QGAM': <function _parse_float>, 'RAUG': <function _parse_float>, 'RCLOC': <function _parse_float>, 'RCORE': <function _parse_float>, 'RDEP': <function _parse_float>, 'RDEPT': <function _parse_float>, 'RMAX': <function _parse_float>, 'RPACOR': <function _parse_float>, 'RRKJ': <function _parse_list>, 'RWIGS': <function _parse_float>, 'SHA256': <method 'strip' of 'str' objects>, 'STEP': <function _parse_list>, 'TITEL': <method 'strip' of 'str' objects>, 'VRHFIN': <method 'strip' of 'str' objects>, 'ZVAL': <function _parse_float>}[source]
                                                                                                  +parse_functions: ClassVar[dict[str, Any]] = {'COPYR': <method 'strip' of 'str' objects>, 'DEXC': <function _parse_float>, 'EATOM': <function _parse_float>, 'EAUG': <function _parse_float>, 'EMMIN': <function _parse_float>, 'ENMAX': <function _parse_float>, 'ENMIN': <function _parse_float>, 'GGA': <function _parse_list>, 'ICORE': <function _parse_int>, 'IUNSCR': <function _parse_int>, 'LCOR': <function _parse_bool>, 'LEXCH': <method 'strip' of 'str' objects>, 'LPAW': <function _parse_bool>, 'LULTRA': <function _parse_bool>, 'LUNSCR': <function _parse_bool>, 'NDATA': <function _parse_int>, 'POMASS': <function _parse_float>, 'QCUT': <function _parse_float>, 'QGAM': <function _parse_float>, 'RAUG': <function _parse_float>, 'RCLOC': <function _parse_float>, 'RCORE': <function _parse_float>, 'RDEP': <function _parse_float>, 'RDEPT': <function _parse_float>, 'RMAX': <function _parse_float>, 'RPACOR': <function _parse_float>, 'RRKJ': <function _parse_list>, 'RWIGS': <function _parse_float>, 'SHA256': <method 'strip' of 'str' objects>, 'STEP': <function _parse_list>, 'TITEL': <method 'strip' of 'str' objects>, 'VRHFIN': <method 'strip' of 'str' objects>, 'ZVAL': <function _parse_float>}[source]
                                                                                                  -property potential_type: Literal['NC', 'PAW', 'US'][source]
                                                                                                  +property potential_type: Literal['NC', 'PAW', 'US'][source]

                                                                                                  NC (Norm-conserving), US (Ultra-soft), PAW (Projector augmented wave).

                                                                                                  Type:
                                                                                                  @@ -2209,19 +2256,19 @@

                                                                                                  Submodules
                                                                                                  -property sha256_computed_file_hash: str[source]
                                                                                                  +property sha256_computed_file_hash: str[source]

                                                                                                  Compute a SHA256 hash of the PotcarSingle EXCLUDING lines starting with ‘SHA256’ and ‘COPYR’.

                                                                                                  -property symbol: str[source]
                                                                                                  +property symbol: str[source]

                                                                                                  The POTCAR symbol, e.g. W_pv.

                                                                                                  -verify_potcar() → tuple[bool, bool][source]
                                                                                                  +verify_potcar() → tuple[bool, bool][source]

                                                                                                  Attempt to verify the integrity of the POTCAR data.

                                                                                                  This method checks the whole file (removing only the SHA256 metadata) against the SHA256 hash in the header if this is found. @@ -2239,7 +2286,7 @@

                                                                                                  Submodules
                                                                                                  -write_file(filename: str) → None[source]
                                                                                                  +write_file(filename: str) → None[source]

                                                                                                  Write PotcarSingle to a file.

                                                                                                  Parameters:
                                                                                                  @@ -2252,14 +2299,14 @@

                                                                                                  Submodules
                                                                                                  -exception UnknownPotcarWarning[source]
                                                                                                  +exception UnknownPotcarWarning[source]

                                                                                                  Bases: UserWarning

                                                                                                  Warning raised when POTCAR hashes do not pass validation.

                                                                                                  -class VaspInput(incar: dict | Incar, kpoints: Kpoints | None, poscar: Poscar, potcar: Potcar | str | None, potcar_spec: bool = False, optional_files: dict[PathLike, object] | None = None, **kwargs)[source]
                                                                                                  +class VaspInput(incar: dict | Incar, kpoints: Kpoints | None, poscar: Poscar, potcar: Potcar | str | None, potcar_spec: bool = False, optional_files: dict[PathLike, object] | None = None, **kwargs)[source]

                                                                                                  Bases: dict, MSONable

                                                                                                  Contain a set of VASP input objects corresponding to a run.

                                                                                                  Initialize a VaspInput object with the given input files.

                                                                                                  @@ -2282,19 +2329,19 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[source]
                                                                                                  +as_dict() → dict[source]

                                                                                                  MSONable dict.

                                                                                                  -copy(deep: bool = True) → Self[source]
                                                                                                  +copy(deep: bool = True) → Self[source]

                                                                                                  Deep copy of VaspInput.

                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -2307,7 +2354,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_directory(input_dir: PathLike, optional_files: dict | None = None) → Self[source]
                                                                                                  +classmethod from_directory(input_dir: PathLike, optional_files: dict | None = None) → Self[source]

                                                                                                  Read in a set of VASP inputs from a directory. Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read unless optional_filenames is specified.

                                                                                                  @@ -2325,31 +2372,31 @@

                                                                                                  Submodules
                                                                                                  -property incar: Incar[source]
                                                                                                  +property incar: Incar[source]

                                                                                                  INCAR object.

                                                                                                  -property kpoints: Kpoints | None[source]
                                                                                                  +property kpoints: Kpoints | None[source]

                                                                                                  KPOINTS object.

                                                                                                  -property poscar: Poscar[source]
                                                                                                  +property poscar: Poscar[source]

                                                                                                  POSCAR object.

                                                                                                  -property potcar: Potcar | str | None[source]
                                                                                                  +property potcar: Potcar | str | None[source]

                                                                                                  POTCAR or POTCAR.spec object.

                                                                                                  -run_vasp(run_dir: PathLike = '.', vasp_cmd: list | None = None, output_file: PathLike = 'vasp.out', err_file: PathLike = 'vasp.err') → None[source]
                                                                                                  +run_vasp(run_dir: PathLike = '.', vasp_cmd: list | None = None, output_file: PathLike = 'vasp.out', err_file: PathLike = 'vasp.err') → None[source]

                                                                                                  Write input files and run VASP.

                                                                                                  Parameters:
                                                                                                  @@ -2366,7 +2413,7 @@

                                                                                                  Submodules
                                                                                                  -write_input(output_dir: PathLike = '.', make_dir_if_not_present: bool = True, cif_name: str | None = None, zip_name: str | None = None, files_to_transfer: dict | None = None) → None[source]
                                                                                                  +write_input(output_dir: PathLike = '.', make_dir_if_not_present: bool = True, cif_name: str | None = None, zip_name: str | None = None, files_to_transfer: dict | None = None) → None[source]

                                                                                                  Write VASP inputs to a directory.

                                                                                                  Parameters:
                                                                                                  @@ -2399,7 +2446,7 @@

                                                                                                  Submodules
                                                                                                  -class DielectricFunctionCalculator(cder_real: NDArray, cder_imag: NDArray, eigs: NDArray, kweights: NDArray, nedos: int, deltae: float, ismear: int, sigma: float, efermi: float, cshift: float, ispin: int, volume: float)[source]
                                                                                                  +class DielectricFunctionCalculator(cder_real: NDArray, cder_imag: NDArray, eigs: NDArray, kweights: NDArray, nedos: int, deltae: float, ismear: int, sigma: float, efermi: float, cshift: float, ispin: int, volume: float)[source]

                                                                                                  Bases: MSONable

                                                                                                  Post-process VASP optical properties calculations.

                                                                                                  This objects helps load the different parameters from the vasprun.xml file but allows users to override @@ -2423,50 +2470,50 @@

                                                                                                  Submodules
                                                                                                  -property cder[source]
                                                                                                  +property cder[source]

                                                                                                  Complex CDER from WAVEDER.

                                                                                                  -cder_imag: NDArray[source]
                                                                                                  +cder_imag: NDArray[source]
                                                                                                  -cder_real: NDArray[source]
                                                                                                  +cder_real: NDArray[source]
                                                                                                  -cshift: float[source]
                                                                                                  +cshift: float[source]
                                                                                                  -deltae: float[source]
                                                                                                  +deltae: float[source]
                                                                                                  -efermi: float[source]
                                                                                                  +efermi: float[source]
                                                                                                  -eigs: NDArray[source]
                                                                                                  +eigs: NDArray[source]
                                                                                                  -classmethod from_directory(directory: PathLike) → Self[source]
                                                                                                  +classmethod from_directory(directory: PathLike) → Self[source]

                                                                                                  Construct a DielectricFunction from a directory containing vasprun.xml and WAVEDER files.

                                                                                                  -classmethod from_vasp_objects(vrun: Vasprun, waveder: Waveder) → Self[source]
                                                                                                  +classmethod from_vasp_objects(vrun: Vasprun, waveder: Waveder) → Self[source]

                                                                                                  Construct a DielectricFunction from Vasprun, Kpoint, and Waveder.

                                                                                                  Parameters:
                                                                                                  @@ -2481,7 +2528,7 @@

                                                                                                  Submodules
                                                                                                  -get_epsilon(idir: int, jdir: int, efermi: float | None = None, nedos: int | None = None, deltae: float | None = None, ismear: int | None = None, sigma: float | None = None, cshift: float | None = None, mask: NDArray | None = None) → tuple[NDArray, NDArray][source]
                                                                                                  +get_epsilon(idir: int, jdir: int, efermi: float | None = None, nedos: int | None = None, deltae: float | None = None, ismear: int | None = None, sigma: float | None = None, cshift: float | None = None, mask: NDArray | None = None) → tuple[NDArray, NDArray][source]

                                                                                                  Compute the frequency dependent dielectric function.

                                                                                                  Parameters:
                                                                                                  @@ -2502,27 +2549,27 @@

                                                                                                  Submodules
                                                                                                  -ismear: int[source]
                                                                                                  +ismear: int[source]

                                                                                                  -ispin: int[source]
                                                                                                  +ispin: int[source]
                                                                                                  -kweights: NDArray[source]
                                                                                                  +kweights: NDArray[source]
                                                                                                  -nedos: int[source]
                                                                                                  +nedos: int[source]
                                                                                                  -plot_weighted_transition_data(idir: int, jdir: int, mask: NDArray | None = None, min_val: float = 0.0)[source]
                                                                                                  +plot_weighted_transition_data(idir: int, jdir: int, mask: NDArray | None = None, min_val: float = 0.0)[source]

                                                                                                  Data for plotting the weight matrix elements as a scatter plot.

                                                                                                  Since the computation of the final spectrum (especially the smearing part) is still fairly expensive. This function can be used to check the values @@ -2544,25 +2591,25 @@

                                                                                                  Submodules
                                                                                                  -sigma: float[source]
                                                                                                  +sigma: float[source]

                                                                                                  -volume: float[source]
                                                                                                  +volume: float[source]

                                                                                                  -delta_func(x: NDArray, ismear: int) → NDArray[source]
                                                                                                  +delta_func(x: NDArray, ismear: int) → NDArray[source]

                                                                                                  Replication of VASP’s delta function.

                                                                                                  -delta_methfessel_paxton(x: NDArray, n: int) → NDArray[source]
                                                                                                  +delta_methfessel_paxton(x: NDArray, n: int) → NDArray[source]

                                                                                                  D_n (x) = exp -x^2 * sum_i=0^n A_i H_2i(x) where H is a Hermite polynomial and A_i = (-1)^i / ( i! 4^i sqrt(pi) ).

                                                                                                  @@ -2570,7 +2617,7 @@

                                                                                                  Submodules
                                                                                                  -epsilon_imag(cder: NDArray, eigs: NDArray, kweights: ArrayLike, efermi: float, nedos: int, deltae: float, ismear: int, sigma: float, idir: int, jdir: int, mask: NDArray | None = None) → tuple[NDArray, NDArray][source]
                                                                                                  +epsilon_imag(cder: NDArray, eigs: NDArray, kweights: ArrayLike, efermi: float, nedos: int, deltae: float, ismear: int, sigma: float, idir: int, jdir: int, mask: NDArray | None = None) → tuple[NDArray, NDArray][source]

                                                                                                  Replicate the EPSILON_IMAG function of VASP.

                                                                                                  Parameters:
                                                                                                  @@ -2599,7 +2646,7 @@

                                                                                                  Submodules
                                                                                                  -get_delta(x0: float, sigma: float, nx: int, dx: float, ismear: int = 3) → NDArray[source]
                                                                                                  +get_delta(x0: float, sigma: float, nx: int, dx: float, ismear: int = 3) → NDArray[source]

                                                                                                  Get the smeared delta function to be added to form the spectrum.

                                                                                                  This replaces the SLOT function from VASP. Uses finite differences instead of evaluating the delta function since the step function is more likely to have analytic form.

                                                                                                  @@ -2624,7 +2671,7 @@

                                                                                                  Submodules
                                                                                                  -get_step(x0: float, sigma: float, nx: int, dx: float, ismear: int) → float[source]
                                                                                                  +get_step(x0: float, sigma: float, nx: int, dx: float, ismear: int) → float[source]

                                                                                                  Get the smeared step function to be added to form the spectrum.

                                                                                                  This replaces the SLOT function from VASP.

                                                                                                  @@ -2648,7 +2695,7 @@

                                                                                                  Submodules
                                                                                                  -kramers_kronig(eps: NDArray, nedos: int, deltae: float, cshift: float = 0.1) → NDArray[source]
                                                                                                  +kramers_kronig(eps: NDArray, nedos: int, deltae: float, cshift: float = 0.1) → NDArray[source]

                                                                                                  Perform the Kramers-Kronig transformation.

                                                                                                  Perform the Kramers-Kronig transformation exactly as VASP does it. The input eps should be complex and the imaginary part of the dielectric function @@ -2675,13 +2722,13 @@

                                                                                                  Submodules
                                                                                                  -step_func(x: NDArray, ismear: int) → NDArray[source]
                                                                                                  +step_func(x: NDArray, ismear: int) → NDArray[source]

                                                                                                  Replication of VASP’s step function.

                                                                                                  -step_methfessel_paxton(x: NDArray, n: int) → NDArray[source]
                                                                                                  +step_methfessel_paxton(x: NDArray, n: int) → NDArray[source]

                                                                                                  S_n (x) = (1 + erf x)/2 - exp -x^2 * sum_i=1^n A_i H_{2i-1}(x) where H is a Hermite polynomial and A_i = (-1)^i / ( i! 4^i sqrt(pi) ).

                                                                                                  @@ -2693,7 +2740,7 @@

                                                                                                  Submodules
                                                                                                  -class BSVasprun(filename: PathLike, parse_projected_eigen: bool | str = False, parse_potcar_file: bool | str = False, occu_tol: float = 1e-08, separate_spins: bool = False)[source]
                                                                                                  +class BSVasprun(filename: PathLike, parse_projected_eigen: bool | str = False, parse_potcar_file: bool | str = False, occu_tol: float = 1e-08, separate_spins: bool = False)[source]

                                                                                                  Bases: Vasprun

                                                                                                  A highly optimized version of Vasprun that parses only eigenvalues for bandstructures. All other properties like structures, parameters, @@ -2724,7 +2771,7 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[source]
                                                                                                  +as_dict() → dict[source]

                                                                                                  JSON-serializable dict representation.

                                                                                                  @@ -2732,7 +2779,7 @@

                                                                                                  Submodules
                                                                                                  -class Chgcar(poscar: Poscar | Structure, data: dict[str, NDArray], data_aug: NDArray | None = None)[source]
                                                                                                  +class Chgcar(poscar: Poscar | Structure, data: dict[str, NDArray], data_aug: NDArray | None = None)[source]

                                                                                                  Bases: VolumetricData

                                                                                                  CHGCAR file reader.

                                                                                                  @@ -2746,7 +2793,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_file(filename: str) → Self[source]
                                                                                                  +classmethod from_file(filename: str) → Self[source]

                                                                                                  Read a CHGCAR file.

                                                                                                  Parameters:
                                                                                                  @@ -2760,7 +2807,7 @@

                                                                                                  Submodules
                                                                                                  -property net_magnetization: float | None[source]
                                                                                                  +property net_magnetization: float | None[source]

                                                                                                  Net magnetic moment from Chgcar.

                                                                                                  @@ -2768,12 +2815,12 @@

                                                                                                  Submodules
                                                                                                  -class Dynmat(filename: PathLike)[source]
                                                                                                  +class Dynmat(filename: PathLike)[source]

                                                                                                  Bases: object

                                                                                                  DYNMAT file reader.

                                                                                                  -data[source]
                                                                                                  +data[source]

                                                                                                  A nested dict containing the DYNMAT data of the form: [atom <int>][disp <int>][‘dispvec’] =

                                                                                                  @@ -2798,7 +2845,7 @@

                                                                                                  Submodules
                                                                                                  -get_phonon_frequencies() → list[float][source]
                                                                                                  +get_phonon_frequencies() → list[float][source]

                                                                                                  Calculate phonon frequencies.

                                                                                                  WARNING: This method is most likely incorrect or suboptimal,

                                                                                                  hence for demonstration purposes only.

                                                                                                  @@ -2816,25 +2863,25 @@

                                                                                                  Submodules
                                                                                                  -property masses: list[float][source]
                                                                                                  +property masses: list[float][source]

                                                                                                  The list of atomic masses.

                                                                                                  -property natoms: int[source]
                                                                                                  +property natoms: int[source]

                                                                                                  The number of atoms.

                                                                                                  -property ndisps: int[source]
                                                                                                  +property ndisps: int[source]

                                                                                                  The number of displacements.

                                                                                                  -property nspecs: int[source]
                                                                                                  +property nspecs: int[source]

                                                                                                  The number of species.

                                                                                                  @@ -2842,12 +2889,12 @@

                                                                                                  Submodules
                                                                                                  -class Eigenval(filename: PathLike, occu_tol: float = 1e-08, separate_spins: bool = False)[source]
                                                                                                  +class Eigenval(filename: PathLike, occu_tol: float = 1e-08, separate_spins: bool = False)[source]

                                                                                                  Bases: object

                                                                                                  EIGENVAL file reader.

                                                                                                  -filename[source]
                                                                                                  +filename[source]

                                                                                                  The input file.

                                                                                                  Type:
                                                                                                  @@ -2858,7 +2905,7 @@

                                                                                                  Submodules
                                                                                                  -occu_tol[source]
                                                                                                  +occu_tol[source]

                                                                                                  Tolerance for determining occupation in band properties.

                                                                                                  Type:
                                                                                                  @@ -2869,7 +2916,7 @@

                                                                                                  Submodules
                                                                                                  -ispin[source]
                                                                                                  +ispin[source]

                                                                                                  Spin polarization tag.

                                                                                                  Type:
                                                                                                  @@ -2880,7 +2927,7 @@

                                                                                                  Submodules
                                                                                                  -nelect[source]
                                                                                                  +nelect[source]

                                                                                                  Number of electrons.

                                                                                                  Type:
                                                                                                  @@ -2891,7 +2938,7 @@

                                                                                                  Submodules
                                                                                                  -nkpt[source]
                                                                                                  +nkpt[source]

                                                                                                  Number of kpoints.

                                                                                                  Type:
                                                                                                  @@ -2902,7 +2949,7 @@

                                                                                                  Submodules
                                                                                                  -nbands[source]
                                                                                                  +nbands[source]

                                                                                                  Number of bands.

                                                                                                  Type:
                                                                                                  @@ -2913,7 +2960,7 @@

                                                                                                  Submodules
                                                                                                  -kpoints[source]
                                                                                                  +kpoints[source]

                                                                                                  List of kpoints.

                                                                                                  Type:
                                                                                                  @@ -2924,7 +2971,7 @@

                                                                                                  Submodules
                                                                                                  -kpoints_weights[source]
                                                                                                  +kpoints_weights[source]

                                                                                                  Weights of each kpoint in the BZ, should sum to 1.

                                                                                                  Type:
                                                                                                  @@ -2935,7 +2982,7 @@

                                                                                                  Submodules
                                                                                                  -eigenvalues[source]
                                                                                                  +eigenvalues[source]

                                                                                                  Eigenvalues as a dict of {(spin): NDArray(shape=(nkpt, nbands, 2))}. This representation is based on actual ordering in VASP and is meant as an intermediate representation to be converted into proper objects. The kpoint index is 0-based (unlike the 1-based indexing in VASP).

                                                                                                  @@ -2961,7 +3008,7 @@

                                                                                                  Submodules
                                                                                                  -property eigenvalue_band_properties: tuple[float, float, float, bool] | tuple[tuple[float, float], tuple[float, float], tuple[float, float], tuple[bool, bool]][source]
                                                                                                  +property eigenvalue_band_properties: tuple[float, float, float, bool] | tuple[tuple[float, float], tuple[float, float], tuple[float, float], tuple[bool, bool]][source]

                                                                                                  Band properties from the eigenvalues as a tuple of (band gap, cbm, vbm, is_band_gap_direct). In the case of separate_spins=True, @@ -2974,7 +3021,7 @@

                                                                                                  Submodules
                                                                                                  -class Elfcar(poscar: Poscar | Structure, data: dict[str, NDArray])[source]
                                                                                                  +class Elfcar(poscar: Poscar | Structure, data: dict[str, NDArray])[source]

                                                                                                  Bases: VolumetricData

                                                                                                  Read an ELFCAR file which contains the Electron Localization Function (ELF).

                                                                                                  For ELF, “total” key refers to Spin.up, and “diff” refers to Spin.down.

                                                                                                  @@ -2989,7 +3036,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_file(filename: str) → Self[source]
                                                                                                  +classmethod from_file(filename: str) → Self[source]

                                                                                                  Read a ELFCAR file.

                                                                                                  Parameters:
                                                                                                  @@ -3003,7 +3050,7 @@

                                                                                                  Submodules
                                                                                                  -get_alpha() → VolumetricData[source]
                                                                                                  +get_alpha() → VolumetricData[source]

                                                                                                  Get the parameter alpha where ELF = 1/(1 + alpha^2).

                                                                                                  @@ -3011,69 +3058,69 @@

                                                                                                  Submodules
                                                                                                  -class KpointOptProps(tdos: Dos | None = None, idos: Dos | None = None, pdos: list | None = None, efermi: float | None = None, eigenvalues: dict | None = None, projected_eigenvalues: dict | None = None, projected_magnetisation: NDArray | None = None, kpoints: Kpoints | None = None, actual_kpoints: list | None = None, actual_kpoints_weights: list | None = None, dos_has_errors: bool | None = None)[source]
                                                                                                  +class KpointOptProps(tdos: Dos | None = None, idos: Dos | None = None, pdos: list | None = None, efermi: float | None = None, eigenvalues: dict | None = None, projected_eigenvalues: dict | None = None, projected_magnetisation: NDArray | None = None, kpoints: Kpoints | None = None, actual_kpoints: list | None = None, actual_kpoints_weights: list | None = None, dos_has_errors: bool | None = None)[source]

                                                                                                  Bases: object

                                                                                                  Simple container class to store KPOINTS_OPT data in a separate namespace. Used by Vasprun.

                                                                                                  -actual_kpoints: list | None = None[source]
                                                                                                  +actual_kpoints: list | None = None[source]
                                                                                                  -actual_kpoints_weights: list | None = None[source]
                                                                                                  +actual_kpoints_weights: list | None = None[source]
                                                                                                  -dos_has_errors: bool | None = None[source]
                                                                                                  +dos_has_errors: bool | None = None[source]
                                                                                                  -efermi: float | None = None[source]
                                                                                                  +efermi: float | None = None[source]
                                                                                                  -eigenvalues: dict | None = None[source]
                                                                                                  +eigenvalues: dict | None = None[source]
                                                                                                  -idos: Dos | None = None[source]
                                                                                                  +idos: Dos | None = None[source]
                                                                                                  -kpoints: Kpoints | None = None[source]
                                                                                                  +kpoints: Kpoints | None = None[source]
                                                                                                  -pdos: list | None = None[source]
                                                                                                  +pdos: list | None = None[source]
                                                                                                  -projected_eigenvalues: dict | None = None[source]
                                                                                                  +projected_eigenvalues: dict | None = None[source]
                                                                                                  -projected_magnetisation: NDArray | None = None[source]
                                                                                                  +projected_magnetisation: NDArray | None = None[source]
                                                                                                  -tdos: Dos | None = None[source]
                                                                                                  +tdos: Dos | None = None[source]

                                                                                                  -class Locpot(poscar: Poscar, data: NDArray, **kwargs)[source]
                                                                                                  +class Locpot(poscar: Poscar, data: NDArray, **kwargs)[source]

                                                                                                  Bases: VolumetricData

                                                                                                  LOCPOT file reader.

                                                                                                  @@ -3086,7 +3133,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_file(filename: PathLike, **kwargs) → Self[source]
                                                                                                  +classmethod from_file(filename: PathLike, **kwargs) → Self[source]

                                                                                                  Read a LOCPOT file.

                                                                                                  Parameters:
                                                                                                  @@ -3102,14 +3149,14 @@

                                                                                                  Submodules
                                                                                                  -class Oszicar(filename: PathLike)[source]
                                                                                                  +class Oszicar(filename: PathLike)[source]

                                                                                                  Bases: object

                                                                                                  OSZICAR parser for VASP.

                                                                                                  In general, while OSZICAR is useful for a quick look at the output from a VASP run, we recommend using the Vasprun parser instead, which gives far richer information.

                                                                                                  -electronic_steps[source]
                                                                                                  +electronic_steps[source]

                                                                                                  All electronic steps. e.g. [[{“rms”: 160.0, “E”: 4507.24605593, “dE”: 4507.2, “N”: 1, “deps”: -17777.0, “ncg”: 16576}, …], [….] where electronic_steps[index] refers the list of electronic steps in one ionic_step, @@ -3125,7 +3172,7 @@

                                                                                                  Submodules
                                                                                                  -ionic_steps[source]
                                                                                                  +ionic_steps[source]

                                                                                                  All ionic_steps, e.g. [{“dE”: -526.36, “E0”: -526.36024, “mag”: 0.0, “F”: -526.36024}, …] This is the typical output from VASP at the end of each ionic step. The stored dict might be different @@ -3144,7 +3191,7 @@

                                                                                                  Submodules
                                                                                                  -property all_energies: tuple[tuple[float | str, ...], ...][source]
                                                                                                  +property all_energies: tuple[tuple[float | str, ...], ...][source]

                                                                                                  Compilation of all energies from all electronic steps and ionic steps as a tuple of list of energies, e.g. ((4507.24605593, 143.824705755, -512.073149912, …), …).

                                                                                                  @@ -3152,20 +3199,20 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[str, list][source]
                                                                                                  +as_dict() → dict[str, list][source]

                                                                                                  MSONable dict.

                                                                                                  -property final_energy[source]
                                                                                                  +property final_energy[source]

                                                                                                  -class Outcar(filename: PathLike)[source]
                                                                                                  +class Outcar(filename: PathLike)[source]

                                                                                                  Bases: object

                                                                                                  Parser for data in OUTCAR that is not available in vasprun.xml.

                                                                                                  Note, this class works a bit differently than most of the other @@ -3204,7 +3251,7 @@

                                                                                                  Submodules
                                                                                                  -magnetization[source]
                                                                                                  +magnetization[source]

                                                                                                  Magnetization on each ion, e.g. ({“d”: 0.0, “p”: 0.003, “s”: 0.002, “tot”: 0.005}, … ).

                                                                                                  @@ -3216,7 +3263,7 @@

                                                                                                  Submodules
                                                                                                  -chemical_shielding[source]
                                                                                                  +chemical_shielding[source]

                                                                                                  Chemical shielding on each ion with core and valence contributions.

                                                                                                  Type:
                                                                                                  @@ -3227,7 +3274,7 @@

                                                                                                  Submodules
                                                                                                  -unsym_cs_tensor[source]
                                                                                                  +unsym_cs_tensor[source]

                                                                                                  Unsymmetrized chemical shielding tensor matrixes on each ion. e.g. [[[sigma11, sigma12, sigma13], [sigma21, sigma22, sigma23], [sigma31, sigma32, sigma33]], …]

                                                                                                  @@ -3239,7 +3286,7 @@

                                                                                                  Submodules
                                                                                                  -cs_g0_contribution[source]
                                                                                                  +cs_g0_contribution[source]

                                                                                                  G=0 contribution to chemical shielding. 2D rank 3 matrix.

                                                                                                  Type:
                                                                                                  @@ -3250,7 +3297,7 @@

                                                                                                  Submodules
                                                                                                  -cs_core_contribution[source]
                                                                                                  +cs_core_contribution[source]

                                                                                                  Core contribution to chemical shielding. e.g. {‘Mg’: -412.8, ‘C’: -200.5, ‘O’: -271.1}

                                                                                                  @@ -3262,7 +3309,7 @@

                                                                                                  Submodules
                                                                                                  -efg[source]
                                                                                                  +efg[source]

                                                                                                  Electric Field Gradient (EFG) tensor on each ion, e.g. ({“cq”: 0.1, “eta”, 0.2, “nuclear_quadrupole_moment”: 0.3}, {“cq”: 0.7, “eta”, 0.8, “nuclear_quadrupole_moment”: 0.9}, …)

                                                                                                  @@ -3275,7 +3322,7 @@

                                                                                                  Submodules
                                                                                                  -charge[source]
                                                                                                  +charge[source]

                                                                                                  Charge on each ion, e.g. ({“p”: 0.154, “s”: 0.078, “d”: 0.0, “tot”: 0.232}, …)

                                                                                                  @@ -3287,7 +3334,7 @@

                                                                                                  Submodules
                                                                                                  -is_stopped[source]
                                                                                                  +is_stopped[source]

                                                                                                  True if OUTCAR is from a stopped run (using STOPCAR, see VASP Manual).

                                                                                                  Type:
                                                                                                  @@ -3298,7 +3345,7 @@

                                                                                                  Submodules
                                                                                                  -run_stats[source]
                                                                                                  +run_stats[source]

                                                                                                  Various useful run stats including “System time (sec)”, “Total CPU time used (sec)”, “Elapsed time (sec)”, “Maximum memory used (kb)”, “Average memory used (kb)”, “User time (sec)”, “cores”.

                                                                                                  @@ -3311,7 +3358,7 @@

                                                                                                  Submodules
                                                                                                  -elastic_tensor[source]
                                                                                                  +elastic_tensor[source]

                                                                                                  Total elastic moduli (Kbar) is given in a 6x6 array matrix.

                                                                                                  Type:
                                                                                                  @@ -3322,7 +3369,7 @@

                                                                                                  Submodules
                                                                                                  -drift[source]
                                                                                                  +drift[source]

                                                                                                  Total drift for each step in eV/Atom.

                                                                                                  Type:
                                                                                                  @@ -3333,7 +3380,7 @@

                                                                                                  Submodules
                                                                                                  -ngf[source]
                                                                                                  +ngf[source]

                                                                                                  Dimensions for the Augmentation grid.

                                                                                                  Type:
                                                                                                  @@ -3344,7 +3391,7 @@

                                                                                                  Submodules
                                                                                                  -sampling_radii[source]
                                                                                                  +sampling_radii[source]

                                                                                                  Size of the sampling radii in VASP for the test charges for the electrostatic potential at each atom. Total array size is the number of elements present in the calculation.

                                                                                                  @@ -3356,7 +3403,7 @@

                                                                                                  Submodules
                                                                                                  -electrostatic_potential[source]
                                                                                                  +electrostatic_potential[source]

                                                                                                  Average electrostatic potential at each atomic position in order of the atoms in POSCAR.

                                                                                                  @@ -3368,7 +3415,7 @@

                                                                                                  Submodules
                                                                                                  -final_energy_contribs[source]
                                                                                                  +final_energy_contribs[source]

                                                                                                  Individual contributions to the total final energy. Include contributions from keys, e.g.: {‘DENC’: -505778.5184347, ‘EATOM’: 15561.06492564, ‘EBANDS’: -804.53201231, ‘EENTRO’: -0.08932659, @@ -3383,7 +3430,7 @@

                                                                                                  Submodules
                                                                                                  -efermi[source]
                                                                                                  +efermi[source]

                                                                                                  Fermi energy.

                                                                                                  Type:
                                                                                                  @@ -3394,7 +3441,7 @@

                                                                                                  Submodules
                                                                                                  -filename[source]
                                                                                                  +filename[source]

                                                                                                  Filename.

                                                                                                  Type:
                                                                                                  @@ -3405,7 +3452,7 @@

                                                                                                  Submodules
                                                                                                  -final_energy[source]
                                                                                                  +final_energy[source]

                                                                                                  Final energy after extrapolation of sigma back to 0, i.e. energy(sigma->0).

                                                                                                  Type:
                                                                                                  @@ -3416,7 +3463,7 @@

                                                                                                  Submodules
                                                                                                  -final_energy_wo_entrp[source]
                                                                                                  +final_energy_wo_entrp[source]

                                                                                                  Final energy before extrapolation of sigma, i.e. energy without entropy.

                                                                                                  Type:
                                                                                                  @@ -3427,7 +3474,7 @@

                                                                                                  Submodules
                                                                                                  -final_fr_energy[source]
                                                                                                  +final_fr_energy[source]

                                                                                                  Final “free energy”, i.e. free energy TOTEN.

                                                                                                  Type:
                                                                                                  @@ -3438,7 +3485,7 @@

                                                                                                  Submodules
                                                                                                  -has_onsite_density_matrices[source]
                                                                                                  +has_onsite_density_matrices[source]

                                                                                                  Whether onsite density matrices have been set.

                                                                                                  Type:
                                                                                                  @@ -3449,7 +3496,7 @@

                                                                                                  Submodules
                                                                                                  -lcalcpol[source]
                                                                                                  +lcalcpol[source]

                                                                                                  If LCALCPOL has been set.

                                                                                                  Type:
                                                                                                  @@ -3460,7 +3507,7 @@

                                                                                                  Submodules
                                                                                                  -lepsilon[source]
                                                                                                  +lepsilon[source]

                                                                                                  If LEPSILON has been set.

                                                                                                  Type:
                                                                                                  @@ -3471,7 +3518,7 @@

                                                                                                  Submodules
                                                                                                  -nelect[source]
                                                                                                  +nelect[source]

                                                                                                  The number of electrons in the calculation.

                                                                                                  Type:
                                                                                                  @@ -3482,7 +3529,7 @@

                                                                                                  Submodules
                                                                                                  -spin[source]
                                                                                                  +spin[source]

                                                                                                  If spin-polarization is enabled via ISPIN.

                                                                                                  Type:
                                                                                                  @@ -3493,7 +3540,7 @@

                                                                                                  Submodules
                                                                                                  -total_mag[source]
                                                                                                  +total_mag[source]

                                                                                                  Total magnetization (in terms of the number of unpaired electrons).

                                                                                                  Type:
                                                                                                  @@ -3510,13 +3557,13 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[str, Any][source]
                                                                                                  +as_dict() → dict[str, Any][source]

                                                                                                  MSONable dict.

                                                                                                  -read_avg_core_poten() → list[list[float]][source]
                                                                                                  +read_avg_core_poten() → list[list[float]][source]

                                                                                                  Read the core potential at each ionic step.

                                                                                                  Returns:
                                                                                                  @@ -3537,7 +3584,7 @@

                                                                                                  Submodules
                                                                                                  -read_chemical_shielding() → None[source]
                                                                                                  +read_chemical_shielding() → None[source]

                                                                                                  Parse the NMR chemical shieldings data. Only the second part “absolute, valence and core” will be parsed. And only the three right most field (ISO_SHIELDING, SPAN, SKEW) will be retrieved.

                                                                                                  @@ -3551,7 +3598,7 @@

                                                                                                  Submodules
                                                                                                  -read_core_state_eigen() → list[dict[str, list[float]]][source]
                                                                                                  +read_core_state_eigen() → list[dict[str, list[float]]][source]

                                                                                                  Read the core state eigenenergies at each ionic step.

                                                                                                  Returns:
                                                                                                  @@ -3569,7 +3616,7 @@

                                                                                                  Submodules
                                                                                                  -read_corrections(reverse: bool = True, terminate_on_match: bool = True) → None[source]
                                                                                                  +read_corrections(reverse: bool = True, terminate_on_match: bool = True) → None[source]

                                                                                                  Read the dipol qudropol correction.

                                                                                                  Parameters:
                                                                                                  @@ -3587,7 +3634,7 @@

                                                                                                  Submodules
                                                                                                  -read_cs_core_contribution() → None[source]
                                                                                                  +read_cs_core_contribution() → None[source]

                                                                                                  Parse the core contribution of NMR chemical shielding.

                                                                                                  Renders accessible from self.data:

                                                                                                  cs_core_contribution (dict[str, float]): Core contribution from each element.

                                                                                                  @@ -3597,7 +3644,7 @@

                                                                                                  Submodules
                                                                                                  -read_cs_g0_contribution() → None[source]
                                                                                                  +read_cs_g0_contribution() → None[source]

                                                                                                  Parse the G0 contribution of NMR chemical shielding.

                                                                                                  Renders accessible from self.data:

                                                                                                  cs_g0_contribution (list[list[float]]): G0 contribution matrix.

                                                                                                  @@ -3607,7 +3654,7 @@

                                                                                                  Submodules
                                                                                                  -read_cs_raw_symmetrized_tensors() → None[source]
                                                                                                  +read_cs_raw_symmetrized_tensors() → None[source]

                                                                                                  Parse the matrix form of NMR tensor before corrected to table.

                                                                                                  Renders accessible from self.data:

                                                                                                  unsym_cs_tensor (list[list[list[float]]]): Unsymmetrized tensors in the order of atoms.

                                                                                                  @@ -3617,7 +3664,7 @@

                                                                                                  Submodules
                                                                                                  -read_elastic_tensor() → None[source]
                                                                                                  +read_elastic_tensor() → None[source]

                                                                                                  Parse the elastic tensor data.

                                                                                                  Renders accessible from self.data:

                                                                                                  elastic_tensor[list[list[float]]]: 6x6 array corresponding to the elastic tensor.

                                                                                                  @@ -3627,7 +3674,7 @@

                                                                                                  Submodules
                                                                                                  -read_electrostatic_potential() → None[source]
                                                                                                  +read_electrostatic_potential() → None[source]

                                                                                                  Parse the eletrostatic potential for the last ionic step.

                                                                                                  Renders accessible as attributes:

                                                                                                  ngf (list[int, int, int]): Number of grid points along x, y, z dimensions. @@ -3639,7 +3686,7 @@

                                                                                                  Submodules
                                                                                                  -read_fermi_contact_shift() → None[source]
                                                                                                  +read_fermi_contact_shift() → None[source]

                                                                                                  Read Fermi contact (isotropic) hyperfine coupling parameter.

                                                                                                  Output example:

                                                                                                  1 -0.002 -0.002 -0.051 0.000 -0.052 @@ -3663,7 +3710,7 @@

                                                                                                  Submodules
                                                                                                  -read_freq_dielectric() → None[source]
                                                                                                  +read_freq_dielectric() → None[source]

                                                                                                  Parse the frequency dependent dielectric function (obtained with LOPTICS).

                                                                                                  Renders accessible as attributes:
                                                                                                  @@ -3678,7 +3725,7 @@

                                                                                                  Submodules
                                                                                                  -read_igpar() → None[source]
                                                                                                  +read_igpar() → None[source]

                                                                                                  Read IGPAR.

                                                                                                  See VASP sections “LBERRY, IGPAR, NPPSTR, DIPOL” for info on what these are.

                                                                                                  @@ -3695,7 +3742,7 @@

                                                                                                  Submodules
                                                                                                  -read_internal_strain_tensor() → None[source]
                                                                                                  +read_internal_strain_tensor() → None[source]

                                                                                                  Read the internal strain tensor.

                                                                                                  Renders accessible as attributes:

                                                                                                  internal_strain_tensor (list[NDArray[float64]]): Voigt notation tensors for each site.

                                                                                                  @@ -3705,7 +3752,7 @@

                                                                                                  Submodules
                                                                                                  -read_lcalcpol() → None[source]
                                                                                                  +read_lcalcpol() → None[source]

                                                                                                  Read the LCALCPOL.

                                                                                                  Renders accessible as attributes:

                                                                                                  p_elec (NDArray[float64]): Total electronic dipole moment. @@ -3718,7 +3765,7 @@

                                                                                                  Submodules
                                                                                                  -read_lepsilon() → None[source]
                                                                                                  +read_lepsilon() → None[source]

                                                                                                  Read a LEPSILON run.

                                                                                                  Renders accessible as attributes:

                                                                                                  dielectric_tensor (list[list[float]]): Dielectric tensor. @@ -3729,7 +3776,7 @@

                                                                                                  Submodules
                                                                                                  -read_lepsilon_ionic() → None[source]
                                                                                                  +read_lepsilon_ionic() → None[source]

                                                                                                  Read the ionic component of a LEPSILON run.

                                                                                                  Renders accessible as attributes:

                                                                                                  dielectric_ionic_tensor (list[list[float]]): Ionic dielectric tensor. @@ -3740,7 +3787,7 @@

                                                                                                  Submodules
                                                                                                  -read_neb(reverse: bool = True, terminate_on_match: bool = True) → None[source]
                                                                                                  +read_neb(reverse: bool = True, terminate_on_match: bool = True) → None[source]

                                                                                                  Read NEB data. This only works with OUTCARs from both normal VASP NEB calculations or from the CI NEB method implemented by Henkelman et al.

                                                                                                  @@ -3765,7 +3812,7 @@

                                                                                                  Submodules
                                                                                                  -read_nmr_efg() → None[source]
                                                                                                  +read_nmr_efg() → None[source]

                                                                                                  Parse the NMR Electric Field Gradient interpreted values.

                                                                                                  Renders accessible from self.data:
                                                                                                  @@ -3779,7 +3826,7 @@

                                                                                                  Submodules
                                                                                                  -read_nmr_efg_tensor() → list[NDArray[np.float64]][source]
                                                                                                  +read_nmr_efg_tensor() → list[NDArray[np.float64]][source]

                                                                                                  Parses the NMR Electric Field Gradient Raw Tensors.

                                                                                                  Returns:
                                                                                                  @@ -3800,7 +3847,7 @@

                                                                                                  Submodules
                                                                                                  -read_onsite_density_matrices() → None[source]
                                                                                                  +read_onsite_density_matrices() → None[source]

                                                                                                  Parse the onsite density matrices.

                                                                                                  Renders accessible from self.data:
                                                                                                  @@ -3813,7 +3860,7 @@

                                                                                                  Submodules
                                                                                                  -read_pattern(patterns: dict[str, str], reverse: bool = False, terminate_on_match: bool = False, postprocess: Callable = <class 'str'>) → None[source]
                                                                                                  +read_pattern(patterns: dict[str, str], reverse: bool = False, terminate_on_match: bool = False, postprocess: Callable = <class 'str'>) → None[source]

                                                                                                  General pattern reading. Use monty’s regrep method and take the same arguments.

                                                                                                  @@ -3843,7 +3890,7 @@

                                                                                                  Submodules
                                                                                                  -read_piezo_tensor() → None[source]
                                                                                                  +read_piezo_tensor() → None[source]

                                                                                                  Parse the piezo tensor data.

                                                                                                  Renders accessible from self.data:

                                                                                                  piezo_tensor (list[list[float]]): The piezo tensor.

                                                                                                  @@ -3853,7 +3900,7 @@

                                                                                                  Submodules
                                                                                                  -read_pseudo_zval() → None[source]
                                                                                                  +read_pseudo_zval() → None[source]

                                                                                                  Create a pseudopotential valence electron number (ZVAL) dictionary.

                                                                                                  Renders accessible as attributes:

                                                                                                  zval_dict (dict[str, float]): ZVAL for each element.

                                                                                                  @@ -3863,7 +3910,7 @@

                                                                                                  Submodules
                                                                                                  -read_table_pattern(header_pattern: str, row_pattern: str, footer_pattern: str, postprocess: Callable = <class 'str'>, attribute_name: str | None = None, last_one_only: bool = True, first_one_only: bool = False) → list[source]
                                                                                                  +read_table_pattern(header_pattern: str, row_pattern: str, footer_pattern: str, postprocess: Callable = <class 'str'>, attribute_name: str | None = None, last_one_only: bool = True, first_one_only: bool = False) → list[source]

                                                                                                  Parse table-like data. A table composes of three parts: header, main body, footer. All the data matches “row pattern” in the main body will be returned.

                                                                                                  @@ -3912,7 +3959,7 @@

                                                                                                  Submodules
                                                                                                  -class Procar(filename: PathLike | list[PathLike])[source]
                                                                                                  +class Procar(filename: PathLike | list[PathLike])[source]

                                                                                                  Bases: MSONable

                                                                                                  PROCAR file reader.

                                                                                                  Updated to use code from easyunfold (https://smtg-bham.github.io/easyunfold; band-structure @@ -3921,7 +3968,7 @@

                                                                                                  Submodules
                                                                                                  -data[source]
                                                                                                  +data[source]

                                                                                                  The PROCAR data of the form below. It should VASP uses 1-based indexing, but all indices are converted to 0-based here. {spin: np.array accessed with (k-point index, band index, ion index, orbital index)}

                                                                                                  @@ -3934,7 +3981,7 @@

                                                                                                  Submodules
                                                                                                  -weights[source]
                                                                                                  +weights[source]

                                                                                                  The weights associated with each k-point as an array of length nkpoints.

                                                                                                  Type:
                                                                                                  @@ -3945,7 +3992,7 @@

                                                                                                  Submodules
                                                                                                  -phase_factors[source]
                                                                                                  +phase_factors[source]

                                                                                                  Phase factors, where present (e.g. LORBIT = 12). A dict of the form: {spin: complex np.array accessed with (k-point index, band index, ion index, orbital index)}

                                                                                                  @@ -3957,7 +4004,7 @@

                                                                                                  Submodules
                                                                                                  -nbands[source]
                                                                                                  +nbands[source]

                                                                                                  Number of bands.

                                                                                                  Type:
                                                                                                  @@ -3968,7 +4015,7 @@

                                                                                                  Submodules
                                                                                                  -nkpoints[source]
                                                                                                  +nkpoints[source]

                                                                                                  Number of k-points.

                                                                                                  Type:
                                                                                                  @@ -3979,7 +4026,7 @@

                                                                                                  Submodules
                                                                                                  -nions[source]
                                                                                                  +nions[source]

                                                                                                  Number of ions.

                                                                                                  Type:
                                                                                                  @@ -3990,7 +4037,7 @@

                                                                                                  Submodules
                                                                                                  -nspins[source]
                                                                                                  +nspins[source]

                                                                                                  Number of spins.

                                                                                                  Type:
                                                                                                  @@ -4001,7 +4048,7 @@

                                                                                                  Submodules
                                                                                                  -is_soc[source]
                                                                                                  +is_soc[source]

                                                                                                  Whether the PROCAR contains spin-orbit coupling (LSORBIT = True) data.

                                                                                                  Type:
                                                                                                  @@ -4012,7 +4059,7 @@

                                                                                                  Submodules
                                                                                                  -kpoints[source]
                                                                                                  +kpoints[source]

                                                                                                  The k-points as an np.array of shape (nkpoints, 3).

                                                                                                  Type:
                                                                                                  @@ -4023,7 +4070,7 @@

                                                                                                  Submodules
                                                                                                  -occupancies[source]
                                                                                                  +occupancies[source]

                                                                                                  The occupancies of the bands as a dict of the form: {spin: np.array accessed with (k-point index, band index)}

                                                                                                  @@ -4035,7 +4082,7 @@

                                                                                                  Submodules
                                                                                                  -eigenvalues[source]
                                                                                                  +eigenvalues[source]

                                                                                                  The eigenvalues of the bands as a dict of the form: {spin: np.array accessed with (k-point index, band index)}

                                                                                                  @@ -4047,7 +4094,7 @@

                                                                                                  Submodules
                                                                                                  -xyz_data[source]
                                                                                                  +xyz_data[source]

                                                                                                  The PROCAR projections data along the x,y and z magnetisation projection directions, with is_soc = True (see VASP wiki for more info). {‘x’/’y’/’z’: np.array accessed with (k-point index, band index, ion index, orbital index)}

                                                                                                  @@ -4065,7 +4112,7 @@

                                                                                                  Submodules
                                                                                                  -get_occupation(atom_index: int, orbital: str) → dict[source]
                                                                                                  +get_occupation(atom_index: int, orbital: str) → dict[source]

                                                                                                  Get the occupation for a particular orbital of a particular atom.

                                                                                                  Parameters:
                                                                                                  @@ -4092,7 +4139,7 @@

                                                                                                  Submodules
                                                                                                  -get_projection_on_elements(structure: Structure) → dict[Spin, list[list[dict[str, float]]]][source]
                                                                                                  +get_projection_on_elements(structure: Structure) → dict[Spin, list[list[dict[str, float]]]][source]

                                                                                                  Get a dict of projections on elements.

                                                                                                  Parameters:
                                                                                                  @@ -4109,7 +4156,7 @@

                                                                                                  Submodules
                                                                                                  -read(filenames: list[PathLike])[source]
                                                                                                  +read(filenames: list[PathLike])[source]

                                                                                                  Read in PROCAR projections data, possibly from multiple files.

                                                                                                  Parameters:
                                                                                                  @@ -4122,21 +4169,21 @@

                                                                                                  Submodules
                                                                                                  -exception UnconvergedVASPWarning[source]
                                                                                                  +exception UnconvergedVASPWarning[source]

                                                                                                  Bases: Warning

                                                                                                  Warning for unconverged VASP run.

                                                                                                  -exception VaspParseError[source]
                                                                                                  +exception VaspParseError[source]

                                                                                                  Bases: ParseError

                                                                                                  Exception class for VASP parsing.

                                                                                                  -class Vasprun(filename: PathLike, ionic_step_skip: int | None = None, ionic_step_offset: int = 0, parse_dos: bool = True, parse_eigen: bool = True, parse_projected_eigen: bool = False, parse_potcar_file: PathLike | bool = True, occu_tol: float = 1e-08, separate_spins: bool = False, exception_on_bad_xml: bool = True)[source]
                                                                                                  +class Vasprun(filename: PathLike, ionic_step_skip: int | None = None, ionic_step_offset: int = 0, parse_dos: bool = True, parse_eigen: bool = True, parse_projected_eigen: bool = False, parse_potcar_file: PathLike | bool = True, occu_tol: float = 1e-08, separate_spins: bool = False, exception_on_bad_xml: bool = True)[source]

                                                                                                  Bases: MSONable

                                                                                                  Vastly improved cElementTree-based parser for vasprun.xml files. Uses iterparse to support incremental parsing of large files. @@ -4145,7 +4192,7 @@

                                                                                                  Submodules
                                                                                                  -ionic_steps[source]
                                                                                                  +ionic_steps[source]

                                                                                                  All ionic steps in the run as a list of {“structure”: structure at end of run, “electronic_steps”: {All electronic step data in vasprun file}, “stresses”: stress matrix}.

                                                                                                  @@ -4157,7 +4204,7 @@

                                                                                                  Submodules
                                                                                                  -tdos[source]
                                                                                                  +tdos[source]

                                                                                                  Total dos calculated at the end of run. Note that this is rounded to 4 decimal places by VASP.

                                                                                                  @@ -4169,7 +4216,7 @@

                                                                                                  Submodules
                                                                                                  -idos[source]
                                                                                                  +idos[source]

                                                                                                  Integrated dos calculated at the end of run. Rounded to 4 decimal places by VASP.

                                                                                                  Type:
                                                                                                  @@ -4180,7 +4227,7 @@

                                                                                                  Submodules
                                                                                                  -pdos[source]
                                                                                                  +pdos[source]

                                                                                                  List of list of PDos objects. Access as pdos[atomindex][orbitalindex].

                                                                                                  Type:
                                                                                                  @@ -4191,7 +4238,7 @@

                                                                                                  Submodules
                                                                                                  -efermi[source]
                                                                                                  +efermi[source]

                                                                                                  Fermi energy.

                                                                                                  Type:
                                                                                                  @@ -4202,7 +4249,7 @@

                                                                                                  Submodules
                                                                                                  -eigenvalues[source]
                                                                                                  +eigenvalues[source]

                                                                                                  Final eigenvalues as a dict of {(spin, kpoint index):[[eigenvalue, occu]]}. The kpoint index is 0-based (unlike the 1-based indexing in VASP).

                                                                                                  @@ -4214,7 +4261,7 @@

                                                                                                  Submodules
                                                                                                  -projected_eigenvalues[source]
                                                                                                  +projected_eigenvalues[source]

                                                                                                  Final projected eigenvalues as a dict of {spin: nd-array}. To access a particular value, you need to do Vasprun.projected_eigenvalues[spin][kpoint index][band index][atom index][orbital_index]. @@ -4228,7 +4275,7 @@

                                                                                                  Submodules
                                                                                                  -projected_magnetisation[source]
                                                                                                  +projected_magnetisation[source]

                                                                                                  Final projected magnetization as a numpy array with the shape (nkpoints, nbands, natoms, norbitals, 3). Where the last axis is the contribution in the 3 Cartesian directions. This attribute is only set if spin-orbit coupling (LSORBIT = True) or @@ -4242,7 +4289,7 @@

                                                                                                  Submodules
                                                                                                  -dielectric_data[source]
                                                                                                  +dielectric_data[source]

                                                                                                  Dictionary, with the tag comment as key, containing other variants of the real and imaginary part of the dielectric constant (e.g., computed by RPA) in function of the energy (frequency). Optical properties (e.g. absorption coefficient) can be obtained through this. @@ -4259,7 +4306,7 @@

                                                                                                  Submodules
                                                                                                  -nionic_steps[source]
                                                                                                  +nionic_steps[source]

                                                                                                  The total number of ionic steps. This number is always equal to the total number of steps in the actual run even if ionic_step_skip is used.

                                                                                                  @@ -4271,7 +4318,7 @@

                                                                                                  Submodules
                                                                                                  -force_constants[source]
                                                                                                  +force_constants[source]

                                                                                                  Force constants computed in phonon DFPT run(IBRION = 8). The data is a 4D array of shape (natoms, natoms, 3, 3).

                                                                                                  @@ -4283,7 +4330,7 @@

                                                                                                  Submodules
                                                                                                  -normalmode_eigenvals[source]
                                                                                                  +normalmode_eigenvals[source]

                                                                                                  Normal mode frequencies. 1D array of size 3*natoms.

                                                                                                  Type:
                                                                                                  @@ -4294,7 +4341,7 @@

                                                                                                  Submodules
                                                                                                  -normalmode_eigenvecs[source]
                                                                                                  +normalmode_eigenvecs[source]

                                                                                                  Normal mode eigen vectors. 3D array of shape (3*natoms, natoms, 3).

                                                                                                  Type:
                                                                                                  @@ -4305,7 +4352,7 @@

                                                                                                  Submodules
                                                                                                  -md_data[source]
                                                                                                  +md_data[source]

                                                                                                  Available only for ML MD runs, i.e., INCAR with ML_LMLFF = .TRUE. md_data is a list of dict with the following format: [{‘energy’: {‘e_0_energy’: -525.07195568, ‘e_fr_energy’: -525.07195568, ‘e_wo_entrp’: -525.07195568, ‘kinetic’: 3.17809233, ‘lattice kinetic’: 0.0, ‘nosekinetic’: 1.323e-5, @@ -4320,7 +4367,7 @@

                                                                                                  Submodules
                                                                                                  -incar[source]
                                                                                                  +incar[source]

                                                                                                  Incar object for parameters specified in INCAR file.

                                                                                                  Type:
                                                                                                  @@ -4331,7 +4378,7 @@

                                                                                                  Submodules
                                                                                                  -parameters[source]
                                                                                                  +parameters[source]

                                                                                                  Incar object with parameters that VASP actually used, including all defaults.

                                                                                                  Type:
                                                                                                  @@ -4342,7 +4389,7 @@

                                                                                                  Submodules
                                                                                                  -kpoints[source]
                                                                                                  +kpoints[source]

                                                                                                  Kpoints object for KPOINTS specified in run.

                                                                                                  Type:
                                                                                                  @@ -4353,7 +4400,7 @@

                                                                                                  Submodules
                                                                                                  -actual_kpoints[source]
                                                                                                  +actual_kpoints[source]

                                                                                                  List of actual kpoints, e.g. [[0.25, 0.125, 0.08333333], [-0.25, 0.125, 0.08333333], [0.25, 0.375, 0.08333333], ….].

                                                                                                  @@ -4365,7 +4412,7 @@

                                                                                                  Submodules
                                                                                                  -actual_kpoints_weights[source]
                                                                                                  +actual_kpoints_weights[source]

                                                                                                  List of kpoint weights, e.g. [0.04166667, 0.04166667, 0.04166667, 0.04166667, 0.04166667, ….].

                                                                                                  @@ -4377,7 +4424,7 @@

                                                                                                  Submodules
                                                                                                  -atomic_symbols[source]
                                                                                                  +atomic_symbols[source]

                                                                                                  List of atomic symbols, e.g. [“Li”, “Fe”, “Fe”, “P”, “P”, “P”].

                                                                                                  Type:
                                                                                                  @@ -4388,7 +4435,7 @@

                                                                                                  Submodules
                                                                                                  -potcar_symbols[source]
                                                                                                  +potcar_symbols[source]

                                                                                                  List of POTCAR symbols. e.g. [“PAW_PBE Li 17Jan2003”, “PAW_PBE Fe 06Sep2000”, ..].

                                                                                                  Type:
                                                                                                  @@ -4399,7 +4446,7 @@

                                                                                                  Submodules
                                                                                                  -kpoints_opt_props[source]
                                                                                                  +kpoints_opt_props[source]

                                                                                                  Object whose attributes are the data from KPOINTS_OPT (if present, else None). Attributes of the same name have the same format and meaning as Vasprun (or they are None if absent). Attributes are: tdos, idos, pdos, efermi, eigenvalues, projected_eigenvalues, @@ -4465,13 +4512,13 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[source]
                                                                                                  +as_dict() → dict[source]

                                                                                                  JSON-serializable dict representation.

                                                                                                  -calculate_efermi(tol: float = 0.001) → float[source]
                                                                                                  +calculate_efermi(tol: float = 0.001) → float[source]

                                                                                                  Calculate the Fermi level using a robust algorithm.

                                                                                                  Sometimes VASP can set the Fermi level inside a band due to issues in the way band occupancies are handled. @@ -4481,13 +4528,13 @@

                                                                                                  Submodules
                                                                                                  -property complete_dos: CompleteDos[source]
                                                                                                  +property complete_dos: CompleteDos[source]

                                                                                                  A CompleteDos object which incorporates the total DOS and all projected DOS.

                                                                                                  -property complete_dos_normalized: CompleteDos[source]
                                                                                                  +property complete_dos_normalized: CompleteDos[source]

                                                                                                  A CompleteDos object which incorporates the total DOS and all projected DOS. Normalized by the volume of the unit cell with units of states/eV/unit cell volume.

                                                                                                  @@ -4495,20 +4542,20 @@

                                                                                                  Submodules
                                                                                                  -property converged: bool[source]
                                                                                                  +property converged: bool[source]

                                                                                                  Whether a relaxation run has both ionically and electronically converged.

                                                                                                  -property converged_electronic: bool[source]
                                                                                                  +property converged_electronic: bool[source]

                                                                                                  Whether electronic step converged in the final ionic step.

                                                                                                  -property converged_ionic: bool[source]
                                                                                                  +property converged_ionic: bool[source]

                                                                                                  Whether ionic step convergence has been reached, i.e. VASP exited before reaching the max ionic steps for a relaxation run. In case IBRION=0 (MD) or EDIFFG=0, returns True if the max ionic @@ -4517,7 +4564,7 @@

                                                                                                  Submodules
                                                                                                  -property dielectric: tuple[list, list, list][source]
                                                                                                  +property dielectric: tuple[list, list, list][source]

                                                                                                  The real and imaginary part of the dielectric constant (e.g., computed by RPA) in function of the energy (frequency). Optical properties (e.g. absorption coefficient) can be obtained through this.

                                                                                                  @@ -4534,7 +4581,7 @@

                                                                                                  Submodules
                                                                                                  -property eigenvalue_band_properties: tuple[float, float, float, bool] | tuple[tuple[float, float], tuple[float, float], tuple[float, float], tuple[bool, bool]][source]
                                                                                                  +property eigenvalue_band_properties: tuple[float, float, float, bool] | tuple[tuple[float, float], tuple[float, float], tuple[float, float], tuple[bool, bool]][source]

                                                                                                  Band properties from the eigenvalues as a tuple, (band gap, cbm, vbm, is_band_gap_direct). In the case of separate_spins=True, the band gap, cbm, vbm, and is_band_gap_direct are each @@ -4544,33 +4591,33 @@

                                                                                                  Submodules
                                                                                                  -property epsilon_ionic: list[float][source]
                                                                                                  +property epsilon_ionic: list[float][source]

                                                                                                  The ionic part of the static dielectric constant. Present when it’s a DFPT run (LEPSILON=TRUE) and IBRION=5, 6, 7 or 8.

                                                                                                  -property epsilonassets: list[float][source]
                                                                                                  +property epsilonassets: list[float][source]

                                                                                                  The static part of the dielectric constant. Present only when it’s a DFPT run (LEPSILON=TRUE).

                                                                                                  -property epsilonassets_wolfe: list[float][source]
                                                                                                  +property epsilonassets_wolfe: list[float][source]

                                                                                                  The static part of the dielectric constant without any local field effects. Present only when it’s a DFPT run (LEPSILON=TRUE).

                                                                                                  -property final_energy[source]
                                                                                                  +property final_energy[source]
                                                                                                  -get_band_structure(kpoints_filename: str | None = None, efermi: float | Literal['smart'] | None = None, line_mode: bool = False, force_hybrid_mode: bool = False, ignore_kpoints_opt: bool = False) → BandStructureSymmLine | BandStructure[source]
                                                                                                  +get_band_structure(kpoints_filename: str | None = None, efermi: float | Literal['smart'] | None = None, line_mode: bool = False, force_hybrid_mode: bool = False, ignore_kpoints_opt: bool = False) → BandStructureSymmLine | BandStructure[source]

                                                                                                  Get the band structure.

                                                                                                  Parameters:
                                                                                                  @@ -4615,7 +4662,7 @@

                                                                                                  Submodules
                                                                                                  -get_computed_entry(inc_structure: bool = True, parameters: list[str] | None = None, data: dict | None = None, entry_id: str | None = None) → ComputedStructureEntry | ComputedEntry[source]
                                                                                                  +get_computed_entry(inc_structure: bool = True, parameters: list[str] | None = None, data: dict | None = None, entry_id: str | None = None) → ComputedStructureEntry | ComputedEntry[source]

                                                                                                  Get a ComputedEntry or ComputedStructureEntry from the Vasprun.

                                                                                                  Parameters:
                                                                                                  @@ -4640,7 +4687,7 @@

                                                                                                  Submodules
                                                                                                  -get_potcars(path: PathLike | bool) → Potcar | None[source]
                                                                                                  +get_potcars(path: PathLike | bool) → Potcar | None[source]

                                                                                                  Get the POTCAR from the specified path.

                                                                                                  Parameters:
                                                                                                  @@ -4658,7 +4705,7 @@

                                                                                                  Submodules
                                                                                                  -get_trajectory() → Trajectory[source]
                                                                                                  +get_trajectory() → Trajectory[source]

                                                                                                  Get a Trajectory, an alternative representation of self.structures as a single object. Forces are added as site properties.

                                                                                                  @@ -4670,32 +4717,32 @@

                                                                                                  Submodules
                                                                                                  -property hubbards: dict[str, float][source]
                                                                                                  +property hubbards: dict[str, float][source]

                                                                                                  Hubbard U values used for a GGA+U run, otherwise an empty dict.

                                                                                                  -property is_hubbard: bool[source]
                                                                                                  +property is_hubbard: bool[source]

                                                                                                  Whether is a DFT+U run.

                                                                                                  -property is_spin: bool[source]
                                                                                                  +property is_spin: bool[source]

                                                                                                  Whether is spin-polarized.

                                                                                                  -property md_n_steps: int[source]
                                                                                                  +property md_n_steps: int[source]

                                                                                                  Number of steps for MD runs.

                                                                                                  Count all the actual MD steps if ML enabled.

                                                                                                  -property optical_absorption_coeff: list[float] | None[source]
                                                                                                  +property optical_absorption_coeff: list[float] | None[source]

                                                                                                  The optical absorption coefficient from the dielectric constants. Note that this method is only implemented for optical properties calculated with GGA and BSE.

                                                                                                  @@ -4703,7 +4750,7 @@

                                                                                                  Submodules
                                                                                                  -property run_type: str[source]
                                                                                                  +property run_type: str[source]

                                                                                                  The run type. Currently detects GGA, metaGGA, HF, HSE, B3LYP, and hybrid functionals based on relevant INCAR tags. LDA is assigned if PAW POTCARs are used and no other functional is detected.

                                                                                                  @@ -4712,13 +4759,13 @@

                                                                                                  Submodules
                                                                                                  -property structures: list[Structure][source]
                                                                                                  +property structures: list[Structure][source]

                                                                                                  List of Structures for each ionic step.

                                                                                                  -update_charge_from_potcar(path: PathLike | bool) → None[source]
                                                                                                  +update_charge_from_potcar(path: PathLike | bool) → None[source]

                                                                                                  Update the charge of a structure based on the POTCARs found.

                                                                                                  Parameters:
                                                                                                  @@ -4729,7 +4776,7 @@

                                                                                                  Submodules
                                                                                                  -update_potcar_spec(path: PathLike | bool) → None[source]
                                                                                                  +update_potcar_spec(path: PathLike | bool) → None[source]

                                                                                                  Update the specs based on the POTCARs found.

                                                                                                  Parameters:
                                                                                                  @@ -4742,7 +4789,7 @@

                                                                                                  Submodules
                                                                                                  -class VolumetricData(structure: Structure, data: dict[str, ndarray], distance_matrix: ndarray | None = None, data_aug: ndarray | None = None)[source]
                                                                                                  +class VolumetricData(structure: Structure, data: dict[str, ndarray], distance_matrix: ndarray | None = None, data_aug: ndarray | None = None)[source]

                                                                                                  Bases: VolumetricData

                                                                                                  Container for volumetric data that allows for reading/writing with Poscar-type data.

                                                                                                  @@ -4764,7 +4811,7 @@

                                                                                                  Submodules
                                                                                                  -static parse_file(filename: PathLike) → tuple[Poscar, dict, dict][source]
                                                                                                  +static parse_file(filename: PathLike) → tuple[Poscar, dict, dict][source]

                                                                                                  Parse a generic volumetric data file in the VASP like format. Used by subclasses for parsing files.

                                                                                                  @@ -4782,7 +4829,7 @@

                                                                                                  Submodules
                                                                                                  -write_file(file_name: PathLike, vasp4_compatible: bool = False) → None[source]
                                                                                                  +write_file(file_name: PathLike, vasp4_compatible: bool = False) → None[source]

                                                                                                  Write the VolumetricData object to a VASP compatible file.

                                                                                                  Parameters:
                                                                                                  @@ -4798,7 +4845,7 @@

                                                                                                  Submodules
                                                                                                  -class WSWQ(nspin: int, nkpoints: int, nbands: int, me_real: NDArray, me_imag: NDArray)[source]
                                                                                                  +class WSWQ(nspin: int, nkpoints: int, nbands: int, me_real: NDArray, me_imag: NDArray)[source]

                                                                                                  Bases: MSONable

                                                                                                  Read a WSWQ file. The WSWQ file is used to calculation the wave function overlaps between:

                                                                                                  @@ -4824,7 +4871,7 @@

                                                                                                  Submodules
                                                                                                  -nspin[source]
                                                                                                  +nspin[source]

                                                                                                  Number of spin channels

                                                                                                  Type:
                                                                                                  @@ -4835,7 +4882,7 @@

                                                                                                  Submodules
                                                                                                  -nkpoints[source]
                                                                                                  +nkpoints[source]

                                                                                                  Number of k-points

                                                                                                  Type:
                                                                                                  @@ -4846,7 +4893,7 @@

                                                                                                  Submodules
                                                                                                  -nbands[source]
                                                                                                  +nbands[source]

                                                                                                  Number of bands

                                                                                                  Type:
                                                                                                  @@ -4857,7 +4904,7 @@

                                                                                                  Submodules
                                                                                                  -me_real[source]
                                                                                                  +me_real[source]

                                                                                                  Real part of the overlap matrix elements

                                                                                                  Type:
                                                                                                  @@ -4868,7 +4915,7 @@

                                                                                                  Submodules
                                                                                                  -me_imag[source]
                                                                                                  +me_imag[source]

                                                                                                  Imaginary part of the overlap matrix elements

                                                                                                  Type:
                                                                                                  @@ -4879,13 +4926,13 @@

                                                                                                  Submodules
                                                                                                  -property data: NDArray[source]
                                                                                                  +property data: NDArray[source]

                                                                                                  Complex overlap matrix.

                                                                                                  -classmethod from_file(filename: str) → Self[source]
                                                                                                  +classmethod from_file(filename: str) → Self[source]

                                                                                                  Construct a WSWQ object from a file.

                                                                                                  Parameters:
                                                                                                  @@ -4899,34 +4946,34 @@

                                                                                                  Submodules
                                                                                                  -me_imag: NDArray[source]
                                                                                                  +me_imag: NDArray[source]

                                                                                                  -me_real: NDArray[source]
                                                                                                  +me_real: NDArray[source]
                                                                                                  -nbands: int[source]
                                                                                                  +nbands: int[source]
                                                                                                  -nkpoints: int[source]
                                                                                                  +nkpoints: int[source]
                                                                                                  -nspin: int[source]
                                                                                                  +nspin: int[source]
                                                                                                  -class Wavecar(filename: PathLike = 'WAVECAR', verbose: bool = False, precision: Literal['normal', 'accurate'] = 'normal', vasp_type: Literal['std', 'gam', 'ncl'] | None = None)[source]
                                                                                                  +class Wavecar(filename: PathLike = 'WAVECAR', verbose: bool = False, precision: Literal['normal', 'accurate'] = 'normal', vasp_type: Literal['std', 'gam', 'ncl'] | None = None)[source]

                                                                                                  Bases: object

                                                                                                  Container for the (pseudo-) wavefunctions from VASP.

                                                                                                  Coefficients are read from the given WAVECAR file and the corresponding @@ -4942,7 +4989,7 @@

                                                                                                  Submoduleshttps://doi.org/10.1103/PhysRevMaterials.1.065001).

                                                                                                  -vasp_type[source]
                                                                                                  +vasp_type[source]

                                                                                                  The VASP type WAVECAR was generated with.

                                                                                                  Type:
                                                                                                  @@ -4953,7 +5000,7 @@

                                                                                                  Submodules
                                                                                                  -nk[source]
                                                                                                  +nk[source]

                                                                                                  Number of k-points from the WAVECAR.

                                                                                                  Type:
                                                                                                  @@ -4964,7 +5011,7 @@

                                                                                                  Submodules
                                                                                                  -nb[source]
                                                                                                  +nb[source]

                                                                                                  Number of bands per k-point.

                                                                                                  Type:
                                                                                                  @@ -4975,7 +5022,7 @@

                                                                                                  Submodules
                                                                                                  -encut[source]
                                                                                                  +encut[source]

                                                                                                  Energy cutoff (used to define G_{cut}).

                                                                                                  Type:
                                                                                                  @@ -4986,7 +5033,7 @@

                                                                                                  Submodules
                                                                                                  -efermi[source]
                                                                                                  +efermi[source]

                                                                                                  Fermi energy.

                                                                                                  Type:
                                                                                                  @@ -4997,7 +5044,7 @@

                                                                                                  Submodules
                                                                                                  -a[source]
                                                                                                  +a[source]

                                                                                                  Primitive lattice vectors of the cell (e.g. a_1 = self.a[0, :]).

                                                                                                  Type:
                                                                                                  @@ -5008,7 +5055,7 @@

                                                                                                  Submodules
                                                                                                  -b[source]
                                                                                                  +b[source]

                                                                                                  Reciprocal lattice vectors of the cell (e.g. b_1 = self.b[0, :]).

                                                                                                  Type:
                                                                                                  @@ -5019,7 +5066,7 @@

                                                                                                  Submodules
                                                                                                  -vol[source]
                                                                                                  +vol[source]

                                                                                                  The volume of the unit cell in real space.

                                                                                                  Type:
                                                                                                  @@ -5030,7 +5077,7 @@

                                                                                                  Submodules
                                                                                                  -kpoints[source]
                                                                                                  +kpoints[source]

                                                                                                  A list of k-points read from the WAVECAR file.

                                                                                                  Type:
                                                                                                  @@ -5041,7 +5088,7 @@

                                                                                                  Submodules
                                                                                                  -band_energy[source]
                                                                                                  +band_energy[source]

                                                                                                  A list of band eigenenergies (and corresponding occupancies) for each kpoint, where the first index corresponds to the index of the k-point (e.g. self.band_energy[kp]).

                                                                                                  @@ -5053,7 +5100,7 @@

                                                                                                  Submodules
                                                                                                  -Gpoints[source]
                                                                                                  +Gpoints[source]

                                                                                                  A list of generated G-points for each k-point (a double list), which are used with the coefficients for each k-point and band to recreate the wavefunction (e.g. self.Gpoints[kp] is the list of G-points for @@ -5071,7 +5118,7 @@

                                                                                                  Submodules
                                                                                                  -coeffs[source]
                                                                                                  +coeffs[source]

                                                                                                  A list of coefficients for each k-point and band for reconstructing the wavefunction. For non-spin-polarized, the first index corresponds to the kpoint and the second corresponds to the band (e.g. self.coeffs[kp][b] corresponds to k-point kp and band b). For spin-polarized calculations, @@ -5107,7 +5154,7 @@

                                                                                                  Submodules
                                                                                                  -evaluate_wavefunc(kpoint: int, band: int, r: NDArray, spin: int = 0, spinor: int = 0) → np.complex64[source]
                                                                                                  +evaluate_wavefunc(kpoint: int, band: int, r: NDArray, spin: int = 0, spinor: int = 0) → np.complex64[source]

                                                                                                  Evaluate the wavefunction for a given position, r.

                                                                                                  The wavefunction is given by the k-point and band. It is evaluated at the given position by summing over the components. Formally,

                                                                                                  @@ -5138,7 +5185,7 @@

                                                                                                  Submodules
                                                                                                  -fft_mesh(kpoint: int, band: int, spin: int = 0, spinor: int = 0, shift: bool = True) → NDArray[source]
                                                                                                  +fft_mesh(kpoint: int, band: int, spin: int = 0, spinor: int = 0, shift: bool = True) → NDArray[source]

                                                                                                  Place the coefficients of a wavefunction onto an fft mesh.

                                                                                                  Once the mesh has been obtained, a discrete fourier transform can be used to obtain real-space evaluation of the wavefunction. The output @@ -5167,7 +5214,7 @@

                                                                                                  Submodules
                                                                                                  -get_parchg(poscar: Poscar, kpoint: int, band: int, spin: int | None = None, spinor: int | None = None, phase: bool = False, scale: int = 2) → Chgcar[source]
                                                                                                  +get_parchg(poscar: Poscar, kpoint: int, band: int, spin: int | None = None, spinor: int | None = None, phase: bool = False, scale: int = 2) → Chgcar[source]

                                                                                                  Generate a Chgcar object, which is the charge density of the specified wavefunction.

                                                                                                  This function generates a Chgcar object with the charge density of the @@ -5209,7 +5256,7 @@

                                                                                                  Submodules
                                                                                                  -write_unks(directory: PathLike) → None[source]
                                                                                                  +write_unks(directory: PathLike) → None[source]

                                                                                                  Write the UNK files to the given directory.

                                                                                                  Write the cell-periodic part of the Bloch wavefunctions from the WAVECAR file to each of the UNK files. There will be one UNK file for @@ -5231,7 +5278,7 @@

                                                                                                  Submodules
                                                                                                  -class Waveder(cder_real: NDArray, cder_imag: NDArray)[source]
                                                                                                  +class Waveder(cder_real: NDArray, cder_imag: NDArray)[source]

                                                                                                  Bases: MSONable

                                                                                                  Representation of the WAVEDER file.

                                                                                                  The LOPTICS tag produces a WAVEDER file which contains the derivative of the orbitals with respect to k. @@ -5258,7 +5305,7 @@

                                                                                                  Submodules
                                                                                                  -cder_real[source]
                                                                                                  +cder_real[source]

                                                                                                  Real part of the derivative of the orbitals with respect to k.

                                                                                                  Type:
                                                                                                  @@ -5269,7 +5316,7 @@

                                                                                                  Submodules
                                                                                                  -cder_imag[source]
                                                                                                  +cder_imag[source]

                                                                                                  Imaginary part of the derivative of the orbitals with respect to k.

                                                                                                  Type:
                                                                                                  @@ -5281,23 +5328,23 @@

                                                                                                  Submodules
                                                                                                  -property cder: NDArray[source]
                                                                                                  +property cder: NDArray[source]

                                                                                                  The complex derivative of the orbitals with respect to k.

                                                                                                  -cder_imag: NDArray[source]
                                                                                                  +cder_imag: NDArray[source]
                                                                                                  -cder_real: NDArray[source]
                                                                                                  +cder_real: NDArray[source]
                                                                                                  -classmethod from_binary(filename: PathLike, data_type: Literal['complex64', 'float64', 'float32'] = 'complex64') → Self[source]
                                                                                                  +classmethod from_binary(filename: PathLike, data_type: Literal['complex64', 'float64', 'float32'] = 'complex64') → Self[source]

                                                                                                  Read the WAVEDER file.

                                                                                                  Parameters:
                                                                                                  @@ -5316,7 +5363,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_formatted(filename: PathLike) → Self[source]
                                                                                                  +classmethod from_formatted(filename: PathLike) → Self[source]

                                                                                                  Read the WAVEDERF file.

                                                                                                  Note: This file is only produced when LOPTICS is true and VASP has been recompiled after uncommenting the line that calls @@ -5335,7 +5382,7 @@

                                                                                                  Submodules
                                                                                                  -get_orbital_derivative_between_states(band_i: int, band_j: int, kpoint: int, spin: Literal[0, 1], cart_dir: Literal[0, 1, 2]) → float[source]
                                                                                                  +get_orbital_derivative_between_states(band_i: int, band_j: int, kpoint: int, spin: Literal[0, 1], cart_dir: Literal[0, 1, 2]) → float[source]

                                                                                                  Get a float between bands band_i and band_j for k-point index, spin-channel and Cartesian direction.

                                                                                                  @@ -5356,19 +5403,19 @@

                                                                                                  Submodules
                                                                                                  -property nbands: int[source]
                                                                                                  +property nbands: int[source]

                                                                                                  The number of bands.

                                                                                                  -property nkpoints: int[source]
                                                                                                  +property nkpoints: int[source]

                                                                                                  The number of k-points.

                                                                                                  -property nspin: int[source]
                                                                                                  +property nspin: int[source]

                                                                                                  The number of spin channels.

                                                                                                  @@ -5376,12 +5423,12 @@

                                                                                                  Submodules
                                                                                                  -class Xdatcar(filename: PathLike, ionicstep_start: int = 1, ionicstep_end: int | None = None, comment: str | None = None)[source]
                                                                                                  +class Xdatcar(filename: PathLike, ionicstep_start: int = 1, ionicstep_end: int | None = None, comment: str | None = None)[source]

                                                                                                  Bases: object

                                                                                                  XDATCAR parser. Only tested with VASP 5.x files.

                                                                                                  -structures[source]
                                                                                                  +structures[source]

                                                                                                  Structures parsed from XDATCAR.

                                                                                                  Type:
                                                                                                  @@ -5392,7 +5439,7 @@

                                                                                                  Submodules
                                                                                                  -comment[source]
                                                                                                  +comment[source]

                                                                                                  Optional comment.

                                                                                                  Type:
                                                                                                  @@ -5415,7 +5462,7 @@

                                                                                                  Submodules
                                                                                                  -concatenate(filename: PathLike, ionicstep_start: int = 1, ionicstep_end: int | None = None) → None[source]
                                                                                                  +concatenate(filename: PathLike, ionicstep_start: int = 1, ionicstep_end: int | None = None) → None[source]

                                                                                                  Concatenate structures in file to Xdatcar.

                                                                                                  Parameters:
                                                                                                  @@ -5434,7 +5481,7 @@

                                                                                                  Submodules
                                                                                                  -get_str(ionicstep_start: int = 1, ionicstep_end: int | None = None, significant_figures: int = 8) → str[source]
                                                                                                  +get_str(ionicstep_start: int = 1, ionicstep_end: int | None = None, significant_figures: int = 8) → str[source]

                                                                                                  Get Xdatcar as a string.

                                                                                                  Parameters:
                                                                                                  @@ -5455,21 +5502,21 @@

                                                                                                  Submodules
                                                                                                  -property natoms: list[int][source]
                                                                                                  +property natoms: list[int][source]

                                                                                                  Sequence of number of sites of each type associated with the Poscar. Similar to 7th line in VASP 5+ Xdatcar.

                                                                                                  -property site_symbols: list[str][source]
                                                                                                  +property site_symbols: list[str][source]

                                                                                                  Sequence of symbols associated with the Xdatcar. Similar to 6th line in VASP 5+ Xdatcar.

                                                                                                  -write_file(filename: PathLike, **kwargs) → None[source]
                                                                                                  +write_file(filename: PathLike, **kwargs) → None[source]

                                                                                                  Write Xdatcar into a file.

                                                                                                  Parameters:
                                                                                                  @@ -5486,7 +5533,7 @@

                                                                                                  Submodules
                                                                                                  -get_adjusted_fermi_level(efermi: float, cbm: float, band_structure: BandStructureSymmLine, energy_step: float = 0.01) → float[source]
                                                                                                  +get_adjusted_fermi_level(efermi: float, cbm: float, band_structure: BandStructureSymmLine, energy_step: float = 0.01) → float[source]

                                                                                                  When running a band structure computation, the Fermi level needs to be taken from the static run that gave the charge density used for the non-self consistent band structure run. Sometimes this Fermi level is too low @@ -5518,7 +5565,7 @@

                                                                                                  Submodules
                                                                                                  -get_band_structure_from_vasp_multiple_branches(dir_name: str, efermi: float | None = None, projections: bool = False) → BandStructureSymmLine | BandStructure | None[source]
                                                                                                  +get_band_structure_from_vasp_multiple_branches(dir_name: str, efermi: float | None = None, projections: bool = False) → BandStructureSymmLine | BandStructure | None[source]

                                                                                                  Get band structure info from a VASP directory.

                                                                                                  It takes into account that a run can be divided in several branches named “branch_x”. If the run has not been divided in branches the method will @@ -5569,21 +5616,38 @@

                                                                                                  Submodules
                                                                                                  -exception BadInputSetWarning[source]
                                                                                                  +exception BadInputSetWarning[source]

                                                                                                  Bases: UserWarning

                                                                                                  Warning class for bad but legal VASP inputs.

                                                                                                  +
                                                                                                  +
                                                                                                  +class CINEBSet(structures: list[Structure], **kwargs)[source]
                                                                                                  +

                                                                                                  Bases: NEBSet

                                                                                                  +

                                                                                                  MAVRL-tested settings for CI-NEB calculations. Note that these parameters +requires the VTST modification of VASP from the Henkelman group. See +http://theory.cm.utexas.edu/vtsttools/.

                                                                                                  +
                                                                                                  +
                                                                                                  Parameters:
                                                                                                  +
                                                                                                    +

                                                                                                  • structures – Input structures.

                                                                                                    • +

                                                                                                  • **kwargs – Keyword args supported by VaspInputSets.

                                                                                                    • +
                                                                                                  +
                                                                                                  +
                                                                                                  +
                                                                                                  +
                                                                                                  -class DictSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]
                                                                                                  +class DictSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Alias for VaspInputSet.

                                                                                                  -class LobsterSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_54', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'), isym: int = 0, ismear: int = -5, reciprocal_density: int | None = None, address_basis_file: str | None = None, user_supplied_basis: dict | None = None)[source]
                                                                                                  +class LobsterSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_54', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'), isym: int = 0, ismear: int = -5, reciprocal_density: int | None = None, address_basis_file: str | None = None, user_supplied_basis: dict | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Input set to prepare VASP runs that can be digested by Lobster (See cohp.de).

                                                                                                  @@ -5607,56 +5671,56 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -address_basis_file: str | None = None[source]
                                                                                                  +address_basis_file: str | None = None[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -ismear: int = -5[source]
                                                                                                  +ismear: int = -5[source]
                                                                                                  -isym: int = 0[source]
                                                                                                  +isym: int = 0[source]
                                                                                                  -property kpoints_updates: dict[str, int][source]
                                                                                                  +property kpoints_updates: dict[str, int][source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  -reciprocal_density: int | None = None[source]
                                                                                                  +reciprocal_density: int | None = None[source]
                                                                                                  -user_potcar_functional: UserPotcarFunctional = 'PBE_54'[source]
                                                                                                  +user_potcar_functional: UserPotcarFunctional = 'PBE_54'[source]
                                                                                                  -user_supplied_basis: dict | None = None[source]
                                                                                                  +user_supplied_basis: dict | None = None[source]
                                                                                                  -class MITMDSet(structure: Structure | None = None, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, start_temp: float = 0.0, end_temp: float = 300.0, nsteps: int = 1000, time_step: float = 2, spin_polarized: bool = False)[source]
                                                                                                  +class MITMDSet(structure: Structure | None = None, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, start_temp: float = 0.0, end_temp: float = 300.0, nsteps: int = 1000, time_step: float = 2, spin_polarized: bool = False)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Write a VASP MD run. This DOES NOT do multiple stage runs.

                                                                                                  @@ -5676,106 +5740,71 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF': 1e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'ISYM': 0, 'LDAU': True, 'LDAUJ': {'F': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'O': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'S': {'Fe': 0, 'Mn': 0}}, 'LDAUL': {'F': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'O': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'S': {'Fe': 2, 'Mn': 2.5}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'O': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'S': {'Fe': 1.9, 'Mn': 2.5}}, 'LORBIT': '11', 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NELMIN': 6, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'length': 25}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': {'hash': 'd6854224d20e3de6e6fd7399503791d1', 'symbol': 'Ac'}, 'Ag': {'hash': 'e8ffa02fe3f3a51338ac1ac91ae968b9', 'symbol': 'Ag'}, 'Al': {'hash': 'a6fd9a46aec185f4ad2acd0cbe4ae2fa', 'symbol': 'Al'}, 'Ar': {'hash': 'e782fc6292623b396091bf8b871c272f', 'symbol': 'Ar'}, 'As': {'hash': '8005364db225a254e52cba350bedd032', 'symbol': 'As'}, 'Au': {'hash': 'a9182d436a13194b744640ac940ab9b0', 'symbol': 'Au'}, 'B': {'hash': '18ed2875dfa6305324cec3d7d59273ae', 'symbol': 'B'}, 'Ba': {'hash': 'c0477913afb63dfae3439f3534fbf0ed', 'symbol': 'Ba_sv'}, 'Be': {'hash': 'fb974e44d56a8c62c6bbd1a1eb70c3a7', 'symbol': 'Be'}, 'Bi': {'hash': 'e29661c79d59abae3b3ba69eae24b1a5', 'symbol': 'Bi'}, 'Br': {'hash': '40f9594b4506684a69158c8975cfb9d6', 'symbol': 'Br'}, 'C': {'hash': 'c0a8167dbb174fe492a3db7f5006c0f8', 'symbol': 'C'}, 'Ca': {'hash': 'eb006721e214c04b3c13146e81b3a27d', 'symbol': 'Ca_sv'}, 'Cd': {'hash': '0506b2d0ac28d5fe2b5ced77a701aa86', 'symbol': 'Cd'}, 'Ce': {'hash': 'ff3a09f2ff91798e58eb4b9854e9be4a', 'symbol': 'Ce'}, 'Cl': {'hash': '779b9901046c78fe51c5d80224642aeb', 'symbol': 'Cl'}, 'Co': {'hash': 'b169bca4e137294d2ab3df8cbdd09083', 'symbol': 'Co'}, 'Cr': {'hash': '82c14307937c7509fda4e9bc023d243d', 'symbol': 'Cr'}, 'Cs': {'hash': '096b53a7d80cc0086976bcda50d536e5', 'symbol': 'Cs_sv'}, 'Cu': {'hash': '8ca4e43a30de0c397e51f16bbb20d678', 'symbol': 'Cu'}, 'Dy': {'hash': 'd4a05220ab0a2d4c03a76872ea724a1e', 'symbol': 'Dy_3'}, 'Er': {'hash': 'daa65a04877317f8c3c593ddeaa8a132', 'symbol': 'Er_3'}, 'Eu': {'hash': 'd466d046adf21f6146ee9644049ea268', 'symbol': 'Eu'}, 'F': {'hash': '180141c33d032bfbfff30b3bea9d23dd', 'symbol': 'F'}, 'Fe': {'hash': '9530da8244e4dac17580869b4adab115', 'symbol': 'Fe'}, 'Ga': {'hash': '6e0b9d58412b1bfcd7252aff13d476c2', 'symbol': 'Ga'}, 'Gd': {'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'symbol': 'Gd'}, 'Ge': {'hash': '79e788788c31e196a460553010512d3f', 'symbol': 'Ge'}, 'H': {'hash': 'bb43c666e3d36577264afe07669e9582', 'symbol': 'H'}, 'He': {'hash': '47f9434aa3db96c85d7c4b3e4c2df09b', 'symbol': 'He'}, 'Hf': {'hash': 'b113f150cbf9c736f8244a6c25b0482e', 'symbol': 'Hf'}, 'Hg': {'hash': 'c2f15dfb5fd53396c5427635e5019160', 'symbol': 'Hg'}, 'Ho': {'hash': '661891464a27e87cf7e1324dd1893b77', 'symbol': 'Ho_3'}, 'I': {'hash': 'f4ff16a495dd361ff5824ee61b418bb0', 'symbol': 'I'}, 'In': {'hash': '7df38c0cdb4e6d9a9b93f09d690bb3ae', 'symbol': 'In'}, 'Ir': {'hash': 'dbcf7dcc6f4fb40df7b3d26904f60a66', 'symbol': 'Ir'}, 'K': {'hash': '3e84f86d37f203a4fb01de36af57e430', 'symbol': 'K_sv'}, 'Kr': {'hash': '39b9b85ae3982e6c012fb549b2840ce5', 'symbol': 'Kr'}, 'La': {'hash': '9b3ce03d18f7c0b40471a817ff91b287', 'symbol': 'La'}, 'Li': {'hash': '65e83282d1707ec078c1012afbd05be8', 'symbol': 'Li'}, 'Lu': {'hash': 'd40a90babf1224b88ffb4c3273ac3848', 'symbol': 'Lu_3'}, 'Mg': {'hash': '1771eb72adbbfa6310d66e7517e49930', 'symbol': 'Mg'}, 'Mn': {'hash': 'd082dba29b57ab59b3165e605dbf71b8', 'symbol': 'Mn'}, 'Mo': {'hash': '84e18fd84a98e3d7fa8f055952410df0', 'symbol': 'Mo_pv'}, 'N': {'hash': 'b98fd027ddebc67da4063ff2cabbc04b', 'symbol': 'N'}, 'Na': {'hash': '1a89e79f7e21d99e8cf5788979f6a987', 'symbol': 'Na'}, 'Nb': {'hash': '7bcee99a4dc3094be0f9fd7961c02966', 'symbol': 'Nb_pv'}, 'Nd': {'hash': '0c64e63070cee837c967283fffa001df', 'symbol': 'Nd'}, 'Ne': {'hash': '52064eee378b9e37a295a674f1c278f0', 'symbol': 'Ne'}, 'Ni': {'hash': '653f5772e68b2c7fd87ffd1086c0d710', 'symbol': 'Ni'}, 'Np': {'hash': '20cb30b714200c4db870550b288ac4cd', 'symbol': 'Np'}, 'O': {'hash': '7a25bc5b9a5393f46600a4939d357982', 'symbol': 'O'}, 'Os': {'hash': '35c2cb48d48a9c38c40fb82bbe70626d', 'symbol': 'Os'}, 'P': {'hash': '7dc3393307131ae67785a0cdacb61d5f', 'symbol': 'P'}, 'Pa': {'hash': 'a1fdb1089d0727f415416ec8082246ba', 'symbol': 'Pa'}, 'Pb': {'hash': '704c2c967247d7f84090d2536c91877d', 'symbol': 'Pb'}, 'Pd': {'hash': 'a395eb3aaf2fcab12fac3030a1146f61', 'symbol': 'Pd'}, 'Pm': {'hash': 'a2c9485ea86b2a7cf175077e6e5c7b3e', 'symbol': 'Pm'}, 'Pr': {'hash': '92f191499bf5346ea652bb806350ad87', 'symbol': 'Pr'}, 'Pt': {'hash': 'a604ea3c6a9cc23c739b762f625cf449', 'symbol': 'Pt'}, 'Pu': {'hash': 'f1d01e845dccc52d448679911f301a73', 'symbol': 'Pu'}, 'Rb': {'hash': 'e447c648d870b066b3514e6b800727ab', 'symbol': 'Rb_pv'}, 'Re': {'hash': '72385e193c92a8acfe17ea49004c2be1', 'symbol': 'Re'}, 'Rh': {'hash': '2c3dba3fcc6058ca1b1cfa75e45084bc', 'symbol': 'Rh'}, 'Ru': {'hash': '7925f4d4b68076d70af7cd86eef9ba8d', 'symbol': 'Ru_pv'}, 'S': {'hash': 'd368db6899d8839859bbee4811a42a88', 'symbol': 'S'}, 'Sb': {'hash': 'd82c022b02fc5344e85bd1909f9ee3e7', 'symbol': 'Sb'}, 'Sc': {'hash': 'dc386f505ad0c43385a7715b4111cb75', 'symbol': 'Sc_sv'}, 'Se': {'hash': '67a8804ede9f1112726e3d136978ef19', 'symbol': 'Se'}, 'Si': {'hash': 'b2b0ea6feb62e7cde209616683b8f7f5', 'symbol': 'Si'}, 'Sm': {'hash': 'e5e274e7cd99602ca81d146155abdf88', 'symbol': 'Sm_3'}, 'Sn': {'hash': '849b0795e148f93113a06be8fd5f5001', 'symbol': 'Sn_d'}, 'Sr': {'hash': 'ca6a5429c120a0ab705824386a76fe5b', 'symbol': 'Sr_sv'}, 'Ta': {'hash': 'd4e2cfe9338ef80da592d5bb9dc782c7', 'symbol': 'Ta'}, 'Tb': {'hash': '0790955c547003956c0fd4f080f7f508', 'symbol': 'Tb_3'}, 'Tc': {'hash': '9592642886319309a39d55c5717c6f48', 'symbol': 'Tc'}, 'Te': {'hash': '72719856e22fb1d3032df6f96d98a0f2', 'symbol': 'Te'}, 'Th': {'hash': 'aea79f322180fa6f0bfa74cb2a156dcf', 'symbol': 'Th'}, 'Ti': {'hash': 'c617e8b539c3f44a0ab6e8da2a92d318', 'symbol': 'Ti'}, 'Tl': {'hash': '2aa0d5406aaab7ebfbc761da382f1352', 'symbol': 'Tl'}, 'Tm': {'hash': '94a07cb7949b01305cb161da0cbfb492', 'symbol': 'Tm_3'}, 'U': {'hash': '72702eabbb1bc02b4167590dc848ed5d', 'symbol': 'U'}, 'V': {'hash': '7f1297a2e1d963e2a4d81b61f85e4ded', 'symbol': 'V_pv'}, 'W': {'hash': '2a33e0d5c700640535f60ac0a12177ab', 'symbol': 'W_pv'}, 'Xe': {'hash': '338472e581f58b41d37c002a5e22353b', 'symbol': 'Xe'}, 'Y': {'hash': '4ed187e77cd54f198bb88020278b143d', 'symbol': 'Y_sv'}, 'Yb': {'hash': '9f472bd422f640710f7d93e2d9ce89f4', 'symbol': 'Yb'}, 'Zn': {'hash': 'e35ee27f8483a63bb68dbc236a343af3', 'symbol': 'Zn'}, 'Zr': {'hash': 'd221d2c0bac4f8e81af2f5c42a314274', 'symbol': 'Zr'}}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF': 1e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'ISYM': 0, 'LDAU': True, 'LDAUJ': {'F': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'O': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'S': {'Fe': 0, 'Mn': 0}}, 'LDAUL': {'F': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'O': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'S': {'Fe': 2, 'Mn': 2.5}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'O': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'S': {'Fe': 1.9, 'Mn': 2.5}}, 'LORBIT': '11', 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NELMIN': 6, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'length': 25}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': {'hash': 'd6854224d20e3de6e6fd7399503791d1', 'symbol': 'Ac'}, 'Ag': {'hash': 'e8ffa02fe3f3a51338ac1ac91ae968b9', 'symbol': 'Ag'}, 'Al': {'hash': 'a6fd9a46aec185f4ad2acd0cbe4ae2fa', 'symbol': 'Al'}, 'Ar': {'hash': 'e782fc6292623b396091bf8b871c272f', 'symbol': 'Ar'}, 'As': {'hash': '8005364db225a254e52cba350bedd032', 'symbol': 'As'}, 'Au': {'hash': 'a9182d436a13194b744640ac940ab9b0', 'symbol': 'Au'}, 'B': {'hash': '18ed2875dfa6305324cec3d7d59273ae', 'symbol': 'B'}, 'Ba': {'hash': 'c0477913afb63dfae3439f3534fbf0ed', 'symbol': 'Ba_sv'}, 'Be': {'hash': 'fb974e44d56a8c62c6bbd1a1eb70c3a7', 'symbol': 'Be'}, 'Bi': {'hash': 'e29661c79d59abae3b3ba69eae24b1a5', 'symbol': 'Bi'}, 'Br': {'hash': '40f9594b4506684a69158c8975cfb9d6', 'symbol': 'Br'}, 'C': {'hash': 'c0a8167dbb174fe492a3db7f5006c0f8', 'symbol': 'C'}, 'Ca': {'hash': 'eb006721e214c04b3c13146e81b3a27d', 'symbol': 'Ca_sv'}, 'Cd': {'hash': '0506b2d0ac28d5fe2b5ced77a701aa86', 'symbol': 'Cd'}, 'Ce': {'hash': 'ff3a09f2ff91798e58eb4b9854e9be4a', 'symbol': 'Ce'}, 'Cl': {'hash': '779b9901046c78fe51c5d80224642aeb', 'symbol': 'Cl'}, 'Co': {'hash': 'b169bca4e137294d2ab3df8cbdd09083', 'symbol': 'Co'}, 'Cr': {'hash': '82c14307937c7509fda4e9bc023d243d', 'symbol': 'Cr'}, 'Cs': {'hash': '096b53a7d80cc0086976bcda50d536e5', 'symbol': 'Cs_sv'}, 'Cu': {'hash': '8ca4e43a30de0c397e51f16bbb20d678', 'symbol': 'Cu'}, 'Dy': {'hash': 'd4a05220ab0a2d4c03a76872ea724a1e', 'symbol': 'Dy_3'}, 'Er': {'hash': 'daa65a04877317f8c3c593ddeaa8a132', 'symbol': 'Er_3'}, 'Eu': {'hash': 'd466d046adf21f6146ee9644049ea268', 'symbol': 'Eu'}, 'F': {'hash': '180141c33d032bfbfff30b3bea9d23dd', 'symbol': 'F'}, 'Fe': {'hash': '9530da8244e4dac17580869b4adab115', 'symbol': 'Fe'}, 'Ga': {'hash': '6e0b9d58412b1bfcd7252aff13d476c2', 'symbol': 'Ga'}, 'Gd': {'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'symbol': 'Gd'}, 'Ge': {'hash': '79e788788c31e196a460553010512d3f', 'symbol': 'Ge'}, 'H': {'hash': 'bb43c666e3d36577264afe07669e9582', 'symbol': 'H'}, 'He': {'hash': '47f9434aa3db96c85d7c4b3e4c2df09b', 'symbol': 'He'}, 'Hf': {'hash': 'b113f150cbf9c736f8244a6c25b0482e', 'symbol': 'Hf'}, 'Hg': {'hash': 'c2f15dfb5fd53396c5427635e5019160', 'symbol': 'Hg'}, 'Ho': {'hash': '661891464a27e87cf7e1324dd1893b77', 'symbol': 'Ho_3'}, 'I': {'hash': 'f4ff16a495dd361ff5824ee61b418bb0', 'symbol': 'I'}, 'In': {'hash': '7df38c0cdb4e6d9a9b93f09d690bb3ae', 'symbol': 'In'}, 'Ir': {'hash': 'dbcf7dcc6f4fb40df7b3d26904f60a66', 'symbol': 'Ir'}, 'K': {'hash': '3e84f86d37f203a4fb01de36af57e430', 'symbol': 'K_sv'}, 'Kr': {'hash': '39b9b85ae3982e6c012fb549b2840ce5', 'symbol': 'Kr'}, 'La': {'hash': '9b3ce03d18f7c0b40471a817ff91b287', 'symbol': 'La'}, 'Li': {'hash': '65e83282d1707ec078c1012afbd05be8', 'symbol': 'Li'}, 'Lu': {'hash': 'd40a90babf1224b88ffb4c3273ac3848', 'symbol': 'Lu_3'}, 'Mg': {'hash': '1771eb72adbbfa6310d66e7517e49930', 'symbol': 'Mg'}, 'Mn': {'hash': 'd082dba29b57ab59b3165e605dbf71b8', 'symbol': 'Mn'}, 'Mo': {'hash': '84e18fd84a98e3d7fa8f055952410df0', 'symbol': 'Mo_pv'}, 'N': {'hash': 'b98fd027ddebc67da4063ff2cabbc04b', 'symbol': 'N'}, 'Na': {'hash': '1a89e79f7e21d99e8cf5788979f6a987', 'symbol': 'Na'}, 'Nb': {'hash': '7bcee99a4dc3094be0f9fd7961c02966', 'symbol': 'Nb_pv'}, 'Nd': {'hash': '0c64e63070cee837c967283fffa001df', 'symbol': 'Nd'}, 'Ne': {'hash': '52064eee378b9e37a295a674f1c278f0', 'symbol': 'Ne'}, 'Ni': {'hash': '653f5772e68b2c7fd87ffd1086c0d710', 'symbol': 'Ni'}, 'Np': {'hash': '20cb30b714200c4db870550b288ac4cd', 'symbol': 'Np'}, 'O': {'hash': '7a25bc5b9a5393f46600a4939d357982', 'symbol': 'O'}, 'Os': {'hash': '35c2cb48d48a9c38c40fb82bbe70626d', 'symbol': 'Os'}, 'P': {'hash': '7dc3393307131ae67785a0cdacb61d5f', 'symbol': 'P'}, 'Pa': {'hash': 'a1fdb1089d0727f415416ec8082246ba', 'symbol': 'Pa'}, 'Pb': {'hash': '704c2c967247d7f84090d2536c91877d', 'symbol': 'Pb'}, 'Pd': {'hash': 'a395eb3aaf2fcab12fac3030a1146f61', 'symbol': 'Pd'}, 'Pm': {'hash': 'a2c9485ea86b2a7cf175077e6e5c7b3e', 'symbol': 'Pm'}, 'Pr': {'hash': '92f191499bf5346ea652bb806350ad87', 'symbol': 'Pr'}, 'Pt': {'hash': 'a604ea3c6a9cc23c739b762f625cf449', 'symbol': 'Pt'}, 'Pu': {'hash': 'f1d01e845dccc52d448679911f301a73', 'symbol': 'Pu'}, 'Rb': {'hash': 'e447c648d870b066b3514e6b800727ab', 'symbol': 'Rb_pv'}, 'Re': {'hash': '72385e193c92a8acfe17ea49004c2be1', 'symbol': 'Re'}, 'Rh': {'hash': '2c3dba3fcc6058ca1b1cfa75e45084bc', 'symbol': 'Rh'}, 'Ru': {'hash': '7925f4d4b68076d70af7cd86eef9ba8d', 'symbol': 'Ru_pv'}, 'S': {'hash': 'd368db6899d8839859bbee4811a42a88', 'symbol': 'S'}, 'Sb': {'hash': 'd82c022b02fc5344e85bd1909f9ee3e7', 'symbol': 'Sb'}, 'Sc': {'hash': 'dc386f505ad0c43385a7715b4111cb75', 'symbol': 'Sc_sv'}, 'Se': {'hash': '67a8804ede9f1112726e3d136978ef19', 'symbol': 'Se'}, 'Si': {'hash': 'b2b0ea6feb62e7cde209616683b8f7f5', 'symbol': 'Si'}, 'Sm': {'hash': 'e5e274e7cd99602ca81d146155abdf88', 'symbol': 'Sm_3'}, 'Sn': {'hash': '849b0795e148f93113a06be8fd5f5001', 'symbol': 'Sn_d'}, 'Sr': {'hash': 'ca6a5429c120a0ab705824386a76fe5b', 'symbol': 'Sr_sv'}, 'Ta': {'hash': 'd4e2cfe9338ef80da592d5bb9dc782c7', 'symbol': 'Ta'}, 'Tb': {'hash': '0790955c547003956c0fd4f080f7f508', 'symbol': 'Tb_3'}, 'Tc': {'hash': '9592642886319309a39d55c5717c6f48', 'symbol': 'Tc'}, 'Te': {'hash': '72719856e22fb1d3032df6f96d98a0f2', 'symbol': 'Te'}, 'Th': {'hash': 'aea79f322180fa6f0bfa74cb2a156dcf', 'symbol': 'Th'}, 'Ti': {'hash': 'c617e8b539c3f44a0ab6e8da2a92d318', 'symbol': 'Ti'}, 'Tl': {'hash': '2aa0d5406aaab7ebfbc761da382f1352', 'symbol': 'Tl'}, 'Tm': {'hash': '94a07cb7949b01305cb161da0cbfb492', 'symbol': 'Tm_3'}, 'U': {'hash': '72702eabbb1bc02b4167590dc848ed5d', 'symbol': 'U'}, 'V': {'hash': '7f1297a2e1d963e2a4d81b61f85e4ded', 'symbol': 'V_pv'}, 'W': {'hash': '2a33e0d5c700640535f60ac0a12177ab', 'symbol': 'W_pv'}, 'Xe': {'hash': '338472e581f58b41d37c002a5e22353b', 'symbol': 'Xe'}, 'Y': {'hash': '4ed187e77cd54f198bb88020278b143d', 'symbol': 'Y_sv'}, 'Yb': {'hash': '9f472bd422f640710f7d93e2d9ce89f4', 'symbol': 'Yb'}, 'Zn': {'hash': 'e35ee27f8483a63bb68dbc236a343af3', 'symbol': 'Zn'}, 'Zr': {'hash': 'd221d2c0bac4f8e81af2f5c42a314274', 'symbol': 'Zr'}}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -end_temp: float = 300.0[source]
                                                                                                  +end_temp: float = 300.0[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -property kpoints_updates: Kpoints[source]
                                                                                                  +property kpoints_updates: Kpoints[source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  -nsteps: int = 1000[source]
                                                                                                  +nsteps: int = 1000[source]
                                                                                                  -spin_polarized: bool = False[source]
                                                                                                  +spin_polarized: bool = False[source]
                                                                                                  -start_temp: float = 0.0[source]
                                                                                                  +start_temp: float = 0.0[source]
                                                                                                  -structure: Structure | None = None[source]
                                                                                                  +structure: Structure | None = None[source]
                                                                                                  -time_step: float = 2[source]
                                                                                                  +time_step: float = 2[source]
                                                                                                  -class MITNEBSet(structures: list[Structure], unset_encut: bool = False, **kwargs)[source]
                                                                                                  -

                                                                                                  Bases: VaspInputSet

                                                                                                  -

                                                                                                  Write NEB inputs.

                                                                                                  -

                                                                                                  Note that EDIFF is not on a per atom basis for this input set.

                                                                                                  +class MITNEBSet(structures: list[Structure], **kwargs)[source] +

                                                                                                  Bases: NEBSet

                                                                                                  +

                                                                                                  NEBSet using MITRelaxSet as parent. Retained for compatibility.

                                                                                                  Parameters:

                                                                                                  • structures – List of Structure objects.

                                                                                                    • -

                                                                                                  • unset_encut (bool) – Whether to unset ENCUT.

                                                                                                  • **kwargs – Other kwargs supported by VaspInputSet.

                                                                                                  -
                                                                                                  -
                                                                                                  -property poscar: Poscar[source]
                                                                                                  -

                                                                                                  Poscar for structure of first end point.

                                                                                                  -
                                                                                                  - -
                                                                                                  -
                                                                                                  -property poscars: list[Poscar][source]
                                                                                                  -

                                                                                                  List of Poscars.

                                                                                                  -
                                                                                                  - -
                                                                                                  -
                                                                                                  -write_input(output_dir: PathLike, make_dir_if_not_present: bool = True, write_cif: bool = False, write_path_cif: bool = False, write_endpoint_inputs: bool = False) → None[source]
                                                                                                  -

                                                                                                  NEB inputs has a special directory structure where inputs are in 00, -01, 02, ….

                                                                                                  -
                                                                                                  -
                                                                                                  Parameters:
                                                                                                  -
                                                                                                    -

                                                                                                  • output_dir (PathLike) – Directory to output the VASP input files

                                                                                                    • -

                                                                                                  • make_dir_if_not_present (bool) – Set to True if you want the -directory (and the whole path) to be created if it is not -present.

                                                                                                    • -

                                                                                                  • write_cif (bool) – If true, writes a CIF along with each POSCAR.

                                                                                                    • -

                                                                                                  • write_path_cif (bool) – If true, writes a CIF for each image.

                                                                                                    • -

                                                                                                  • write_endpoint_inputs (bool) – If true, writes input files for -running endpoint calculations.

                                                                                                    • -
                                                                                                  -
                                                                                                  -
                                                                                                  -
                                                                                                  -
                                                                                                  -class MITRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]
                                                                                                  +class MITRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Standard implementation of VaspInputSet utilizing parameters in the MIT High-throughput project. @@ -5800,14 +5829,14 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF': 1e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'ISYM': 0, 'LDAU': True, 'LDAUJ': {'F': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'O': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'S': {'Fe': 0, 'Mn': 0}}, 'LDAUL': {'F': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'O': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'S': {'Fe': 2, 'Mn': 2.5}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'O': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'S': {'Fe': 1.9, 'Mn': 2.5}}, 'LORBIT': '11', 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NELMIN': 6, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'length': 25}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': {'hash': 'd6854224d20e3de6e6fd7399503791d1', 'symbol': 'Ac'}, 'Ag': {'hash': 'e8ffa02fe3f3a51338ac1ac91ae968b9', 'symbol': 'Ag'}, 'Al': {'hash': 'a6fd9a46aec185f4ad2acd0cbe4ae2fa', 'symbol': 'Al'}, 'Ar': {'hash': 'e782fc6292623b396091bf8b871c272f', 'symbol': 'Ar'}, 'As': {'hash': '8005364db225a254e52cba350bedd032', 'symbol': 'As'}, 'Au': {'hash': 'a9182d436a13194b744640ac940ab9b0', 'symbol': 'Au'}, 'B': {'hash': '18ed2875dfa6305324cec3d7d59273ae', 'symbol': 'B'}, 'Ba': {'hash': 'c0477913afb63dfae3439f3534fbf0ed', 'symbol': 'Ba_sv'}, 'Be': {'hash': 'fb974e44d56a8c62c6bbd1a1eb70c3a7', 'symbol': 'Be'}, 'Bi': {'hash': 'e29661c79d59abae3b3ba69eae24b1a5', 'symbol': 'Bi'}, 'Br': {'hash': '40f9594b4506684a69158c8975cfb9d6', 'symbol': 'Br'}, 'C': {'hash': 'c0a8167dbb174fe492a3db7f5006c0f8', 'symbol': 'C'}, 'Ca': {'hash': 'eb006721e214c04b3c13146e81b3a27d', 'symbol': 'Ca_sv'}, 'Cd': {'hash': '0506b2d0ac28d5fe2b5ced77a701aa86', 'symbol': 'Cd'}, 'Ce': {'hash': 'ff3a09f2ff91798e58eb4b9854e9be4a', 'symbol': 'Ce'}, 'Cl': {'hash': '779b9901046c78fe51c5d80224642aeb', 'symbol': 'Cl'}, 'Co': {'hash': 'b169bca4e137294d2ab3df8cbdd09083', 'symbol': 'Co'}, 'Cr': {'hash': '82c14307937c7509fda4e9bc023d243d', 'symbol': 'Cr'}, 'Cs': {'hash': '096b53a7d80cc0086976bcda50d536e5', 'symbol': 'Cs_sv'}, 'Cu': {'hash': '8ca4e43a30de0c397e51f16bbb20d678', 'symbol': 'Cu'}, 'Dy': {'hash': 'd4a05220ab0a2d4c03a76872ea724a1e', 'symbol': 'Dy_3'}, 'Er': {'hash': 'daa65a04877317f8c3c593ddeaa8a132', 'symbol': 'Er_3'}, 'Eu': {'hash': 'd466d046adf21f6146ee9644049ea268', 'symbol': 'Eu'}, 'F': {'hash': '180141c33d032bfbfff30b3bea9d23dd', 'symbol': 'F'}, 'Fe': {'hash': '9530da8244e4dac17580869b4adab115', 'symbol': 'Fe'}, 'Ga': {'hash': '6e0b9d58412b1bfcd7252aff13d476c2', 'symbol': 'Ga'}, 'Gd': {'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'symbol': 'Gd'}, 'Ge': {'hash': '79e788788c31e196a460553010512d3f', 'symbol': 'Ge'}, 'H': {'hash': 'bb43c666e3d36577264afe07669e9582', 'symbol': 'H'}, 'He': {'hash': '47f9434aa3db96c85d7c4b3e4c2df09b', 'symbol': 'He'}, 'Hf': {'hash': 'b113f150cbf9c736f8244a6c25b0482e', 'symbol': 'Hf'}, 'Hg': {'hash': 'c2f15dfb5fd53396c5427635e5019160', 'symbol': 'Hg'}, 'Ho': {'hash': '661891464a27e87cf7e1324dd1893b77', 'symbol': 'Ho_3'}, 'I': {'hash': 'f4ff16a495dd361ff5824ee61b418bb0', 'symbol': 'I'}, 'In': {'hash': '7df38c0cdb4e6d9a9b93f09d690bb3ae', 'symbol': 'In'}, 'Ir': {'hash': 'dbcf7dcc6f4fb40df7b3d26904f60a66', 'symbol': 'Ir'}, 'K': {'hash': '3e84f86d37f203a4fb01de36af57e430', 'symbol': 'K_sv'}, 'Kr': {'hash': '39b9b85ae3982e6c012fb549b2840ce5', 'symbol': 'Kr'}, 'La': {'hash': '9b3ce03d18f7c0b40471a817ff91b287', 'symbol': 'La'}, 'Li': {'hash': '65e83282d1707ec078c1012afbd05be8', 'symbol': 'Li'}, 'Lu': {'hash': 'd40a90babf1224b88ffb4c3273ac3848', 'symbol': 'Lu_3'}, 'Mg': {'hash': '1771eb72adbbfa6310d66e7517e49930', 'symbol': 'Mg'}, 'Mn': {'hash': 'd082dba29b57ab59b3165e605dbf71b8', 'symbol': 'Mn'}, 'Mo': {'hash': '84e18fd84a98e3d7fa8f055952410df0', 'symbol': 'Mo_pv'}, 'N': {'hash': 'b98fd027ddebc67da4063ff2cabbc04b', 'symbol': 'N'}, 'Na': {'hash': '1a89e79f7e21d99e8cf5788979f6a987', 'symbol': 'Na'}, 'Nb': {'hash': '7bcee99a4dc3094be0f9fd7961c02966', 'symbol': 'Nb_pv'}, 'Nd': {'hash': '0c64e63070cee837c967283fffa001df', 'symbol': 'Nd'}, 'Ne': {'hash': '52064eee378b9e37a295a674f1c278f0', 'symbol': 'Ne'}, 'Ni': {'hash': '653f5772e68b2c7fd87ffd1086c0d710', 'symbol': 'Ni'}, 'Np': {'hash': '20cb30b714200c4db870550b288ac4cd', 'symbol': 'Np'}, 'O': {'hash': '7a25bc5b9a5393f46600a4939d357982', 'symbol': 'O'}, 'Os': {'hash': '35c2cb48d48a9c38c40fb82bbe70626d', 'symbol': 'Os'}, 'P': {'hash': '7dc3393307131ae67785a0cdacb61d5f', 'symbol': 'P'}, 'Pa': {'hash': 'a1fdb1089d0727f415416ec8082246ba', 'symbol': 'Pa'}, 'Pb': {'hash': '704c2c967247d7f84090d2536c91877d', 'symbol': 'Pb'}, 'Pd': {'hash': 'a395eb3aaf2fcab12fac3030a1146f61', 'symbol': 'Pd'}, 'Pm': {'hash': 'a2c9485ea86b2a7cf175077e6e5c7b3e', 'symbol': 'Pm'}, 'Pr': {'hash': '92f191499bf5346ea652bb806350ad87', 'symbol': 'Pr'}, 'Pt': {'hash': 'a604ea3c6a9cc23c739b762f625cf449', 'symbol': 'Pt'}, 'Pu': {'hash': 'f1d01e845dccc52d448679911f301a73', 'symbol': 'Pu'}, 'Rb': {'hash': 'e447c648d870b066b3514e6b800727ab', 'symbol': 'Rb_pv'}, 'Re': {'hash': '72385e193c92a8acfe17ea49004c2be1', 'symbol': 'Re'}, 'Rh': {'hash': '2c3dba3fcc6058ca1b1cfa75e45084bc', 'symbol': 'Rh'}, 'Ru': {'hash': '7925f4d4b68076d70af7cd86eef9ba8d', 'symbol': 'Ru_pv'}, 'S': {'hash': 'd368db6899d8839859bbee4811a42a88', 'symbol': 'S'}, 'Sb': {'hash': 'd82c022b02fc5344e85bd1909f9ee3e7', 'symbol': 'Sb'}, 'Sc': {'hash': 'dc386f505ad0c43385a7715b4111cb75', 'symbol': 'Sc_sv'}, 'Se': {'hash': '67a8804ede9f1112726e3d136978ef19', 'symbol': 'Se'}, 'Si': {'hash': 'b2b0ea6feb62e7cde209616683b8f7f5', 'symbol': 'Si'}, 'Sm': {'hash': 'e5e274e7cd99602ca81d146155abdf88', 'symbol': 'Sm_3'}, 'Sn': {'hash': '849b0795e148f93113a06be8fd5f5001', 'symbol': 'Sn_d'}, 'Sr': {'hash': 'ca6a5429c120a0ab705824386a76fe5b', 'symbol': 'Sr_sv'}, 'Ta': {'hash': 'd4e2cfe9338ef80da592d5bb9dc782c7', 'symbol': 'Ta'}, 'Tb': {'hash': '0790955c547003956c0fd4f080f7f508', 'symbol': 'Tb_3'}, 'Tc': {'hash': '9592642886319309a39d55c5717c6f48', 'symbol': 'Tc'}, 'Te': {'hash': '72719856e22fb1d3032df6f96d98a0f2', 'symbol': 'Te'}, 'Th': {'hash': 'aea79f322180fa6f0bfa74cb2a156dcf', 'symbol': 'Th'}, 'Ti': {'hash': 'c617e8b539c3f44a0ab6e8da2a92d318', 'symbol': 'Ti'}, 'Tl': {'hash': '2aa0d5406aaab7ebfbc761da382f1352', 'symbol': 'Tl'}, 'Tm': {'hash': '94a07cb7949b01305cb161da0cbfb492', 'symbol': 'Tm_3'}, 'U': {'hash': '72702eabbb1bc02b4167590dc848ed5d', 'symbol': 'U'}, 'V': {'hash': '7f1297a2e1d963e2a4d81b61f85e4ded', 'symbol': 'V_pv'}, 'W': {'hash': '2a33e0d5c700640535f60ac0a12177ab', 'symbol': 'W_pv'}, 'Xe': {'hash': '338472e581f58b41d37c002a5e22353b', 'symbol': 'Xe'}, 'Y': {'hash': '4ed187e77cd54f198bb88020278b143d', 'symbol': 'Y_sv'}, 'Yb': {'hash': '9f472bd422f640710f7d93e2d9ce89f4', 'symbol': 'Yb'}, 'Zn': {'hash': 'e35ee27f8483a63bb68dbc236a343af3', 'symbol': 'Zn'}, 'Zr': {'hash': 'd221d2c0bac4f8e81af2f5c42a314274', 'symbol': 'Zr'}}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF': 1e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'ISYM': 0, 'LDAU': True, 'LDAUJ': {'F': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'O': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'S': {'Fe': 0, 'Mn': 0}}, 'LDAUL': {'F': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'O': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'S': {'Fe': 2, 'Mn': 2.5}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'O': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'S': {'Fe': 1.9, 'Mn': 2.5}}, 'LORBIT': '11', 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NELMIN': 6, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'length': 25}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': {'hash': 'd6854224d20e3de6e6fd7399503791d1', 'symbol': 'Ac'}, 'Ag': {'hash': 'e8ffa02fe3f3a51338ac1ac91ae968b9', 'symbol': 'Ag'}, 'Al': {'hash': 'a6fd9a46aec185f4ad2acd0cbe4ae2fa', 'symbol': 'Al'}, 'Ar': {'hash': 'e782fc6292623b396091bf8b871c272f', 'symbol': 'Ar'}, 'As': {'hash': '8005364db225a254e52cba350bedd032', 'symbol': 'As'}, 'Au': {'hash': 'a9182d436a13194b744640ac940ab9b0', 'symbol': 'Au'}, 'B': {'hash': '18ed2875dfa6305324cec3d7d59273ae', 'symbol': 'B'}, 'Ba': {'hash': 'c0477913afb63dfae3439f3534fbf0ed', 'symbol': 'Ba_sv'}, 'Be': {'hash': 'fb974e44d56a8c62c6bbd1a1eb70c3a7', 'symbol': 'Be'}, 'Bi': {'hash': 'e29661c79d59abae3b3ba69eae24b1a5', 'symbol': 'Bi'}, 'Br': {'hash': '40f9594b4506684a69158c8975cfb9d6', 'symbol': 'Br'}, 'C': {'hash': 'c0a8167dbb174fe492a3db7f5006c0f8', 'symbol': 'C'}, 'Ca': {'hash': 'eb006721e214c04b3c13146e81b3a27d', 'symbol': 'Ca_sv'}, 'Cd': {'hash': '0506b2d0ac28d5fe2b5ced77a701aa86', 'symbol': 'Cd'}, 'Ce': {'hash': 'ff3a09f2ff91798e58eb4b9854e9be4a', 'symbol': 'Ce'}, 'Cl': {'hash': '779b9901046c78fe51c5d80224642aeb', 'symbol': 'Cl'}, 'Co': {'hash': 'b169bca4e137294d2ab3df8cbdd09083', 'symbol': 'Co'}, 'Cr': {'hash': '82c14307937c7509fda4e9bc023d243d', 'symbol': 'Cr'}, 'Cs': {'hash': '096b53a7d80cc0086976bcda50d536e5', 'symbol': 'Cs_sv'}, 'Cu': {'hash': '8ca4e43a30de0c397e51f16bbb20d678', 'symbol': 'Cu'}, 'Dy': {'hash': 'd4a05220ab0a2d4c03a76872ea724a1e', 'symbol': 'Dy_3'}, 'Er': {'hash': 'daa65a04877317f8c3c593ddeaa8a132', 'symbol': 'Er_3'}, 'Eu': {'hash': 'd466d046adf21f6146ee9644049ea268', 'symbol': 'Eu'}, 'F': {'hash': '180141c33d032bfbfff30b3bea9d23dd', 'symbol': 'F'}, 'Fe': {'hash': '9530da8244e4dac17580869b4adab115', 'symbol': 'Fe'}, 'Ga': {'hash': '6e0b9d58412b1bfcd7252aff13d476c2', 'symbol': 'Ga'}, 'Gd': {'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'symbol': 'Gd'}, 'Ge': {'hash': '79e788788c31e196a460553010512d3f', 'symbol': 'Ge'}, 'H': {'hash': 'bb43c666e3d36577264afe07669e9582', 'symbol': 'H'}, 'He': {'hash': '47f9434aa3db96c85d7c4b3e4c2df09b', 'symbol': 'He'}, 'Hf': {'hash': 'b113f150cbf9c736f8244a6c25b0482e', 'symbol': 'Hf'}, 'Hg': {'hash': 'c2f15dfb5fd53396c5427635e5019160', 'symbol': 'Hg'}, 'Ho': {'hash': '661891464a27e87cf7e1324dd1893b77', 'symbol': 'Ho_3'}, 'I': {'hash': 'f4ff16a495dd361ff5824ee61b418bb0', 'symbol': 'I'}, 'In': {'hash': '7df38c0cdb4e6d9a9b93f09d690bb3ae', 'symbol': 'In'}, 'Ir': {'hash': 'dbcf7dcc6f4fb40df7b3d26904f60a66', 'symbol': 'Ir'}, 'K': {'hash': '3e84f86d37f203a4fb01de36af57e430', 'symbol': 'K_sv'}, 'Kr': {'hash': '39b9b85ae3982e6c012fb549b2840ce5', 'symbol': 'Kr'}, 'La': {'hash': '9b3ce03d18f7c0b40471a817ff91b287', 'symbol': 'La'}, 'Li': {'hash': '65e83282d1707ec078c1012afbd05be8', 'symbol': 'Li'}, 'Lu': {'hash': 'd40a90babf1224b88ffb4c3273ac3848', 'symbol': 'Lu_3'}, 'Mg': {'hash': '1771eb72adbbfa6310d66e7517e49930', 'symbol': 'Mg'}, 'Mn': {'hash': 'd082dba29b57ab59b3165e605dbf71b8', 'symbol': 'Mn'}, 'Mo': {'hash': '84e18fd84a98e3d7fa8f055952410df0', 'symbol': 'Mo_pv'}, 'N': {'hash': 'b98fd027ddebc67da4063ff2cabbc04b', 'symbol': 'N'}, 'Na': {'hash': '1a89e79f7e21d99e8cf5788979f6a987', 'symbol': 'Na'}, 'Nb': {'hash': '7bcee99a4dc3094be0f9fd7961c02966', 'symbol': 'Nb_pv'}, 'Nd': {'hash': '0c64e63070cee837c967283fffa001df', 'symbol': 'Nd'}, 'Ne': {'hash': '52064eee378b9e37a295a674f1c278f0', 'symbol': 'Ne'}, 'Ni': {'hash': '653f5772e68b2c7fd87ffd1086c0d710', 'symbol': 'Ni'}, 'Np': {'hash': '20cb30b714200c4db870550b288ac4cd', 'symbol': 'Np'}, 'O': {'hash': '7a25bc5b9a5393f46600a4939d357982', 'symbol': 'O'}, 'Os': {'hash': '35c2cb48d48a9c38c40fb82bbe70626d', 'symbol': 'Os'}, 'P': {'hash': '7dc3393307131ae67785a0cdacb61d5f', 'symbol': 'P'}, 'Pa': {'hash': 'a1fdb1089d0727f415416ec8082246ba', 'symbol': 'Pa'}, 'Pb': {'hash': '704c2c967247d7f84090d2536c91877d', 'symbol': 'Pb'}, 'Pd': {'hash': 'a395eb3aaf2fcab12fac3030a1146f61', 'symbol': 'Pd'}, 'Pm': {'hash': 'a2c9485ea86b2a7cf175077e6e5c7b3e', 'symbol': 'Pm'}, 'Pr': {'hash': '92f191499bf5346ea652bb806350ad87', 'symbol': 'Pr'}, 'Pt': {'hash': 'a604ea3c6a9cc23c739b762f625cf449', 'symbol': 'Pt'}, 'Pu': {'hash': 'f1d01e845dccc52d448679911f301a73', 'symbol': 'Pu'}, 'Rb': {'hash': 'e447c648d870b066b3514e6b800727ab', 'symbol': 'Rb_pv'}, 'Re': {'hash': '72385e193c92a8acfe17ea49004c2be1', 'symbol': 'Re'}, 'Rh': {'hash': '2c3dba3fcc6058ca1b1cfa75e45084bc', 'symbol': 'Rh'}, 'Ru': {'hash': '7925f4d4b68076d70af7cd86eef9ba8d', 'symbol': 'Ru_pv'}, 'S': {'hash': 'd368db6899d8839859bbee4811a42a88', 'symbol': 'S'}, 'Sb': {'hash': 'd82c022b02fc5344e85bd1909f9ee3e7', 'symbol': 'Sb'}, 'Sc': {'hash': 'dc386f505ad0c43385a7715b4111cb75', 'symbol': 'Sc_sv'}, 'Se': {'hash': '67a8804ede9f1112726e3d136978ef19', 'symbol': 'Se'}, 'Si': {'hash': 'b2b0ea6feb62e7cde209616683b8f7f5', 'symbol': 'Si'}, 'Sm': {'hash': 'e5e274e7cd99602ca81d146155abdf88', 'symbol': 'Sm_3'}, 'Sn': {'hash': '849b0795e148f93113a06be8fd5f5001', 'symbol': 'Sn_d'}, 'Sr': {'hash': 'ca6a5429c120a0ab705824386a76fe5b', 'symbol': 'Sr_sv'}, 'Ta': {'hash': 'd4e2cfe9338ef80da592d5bb9dc782c7', 'symbol': 'Ta'}, 'Tb': {'hash': '0790955c547003956c0fd4f080f7f508', 'symbol': 'Tb_3'}, 'Tc': {'hash': '9592642886319309a39d55c5717c6f48', 'symbol': 'Tc'}, 'Te': {'hash': '72719856e22fb1d3032df6f96d98a0f2', 'symbol': 'Te'}, 'Th': {'hash': 'aea79f322180fa6f0bfa74cb2a156dcf', 'symbol': 'Th'}, 'Ti': {'hash': 'c617e8b539c3f44a0ab6e8da2a92d318', 'symbol': 'Ti'}, 'Tl': {'hash': '2aa0d5406aaab7ebfbc761da382f1352', 'symbol': 'Tl'}, 'Tm': {'hash': '94a07cb7949b01305cb161da0cbfb492', 'symbol': 'Tm_3'}, 'U': {'hash': '72702eabbb1bc02b4167590dc848ed5d', 'symbol': 'U'}, 'V': {'hash': '7f1297a2e1d963e2a4d81b61f85e4ded', 'symbol': 'V_pv'}, 'W': {'hash': '2a33e0d5c700640535f60ac0a12177ab', 'symbol': 'W_pv'}, 'Xe': {'hash': '338472e581f58b41d37c002a5e22353b', 'symbol': 'Xe'}, 'Y': {'hash': '4ed187e77cd54f198bb88020278b143d', 'symbol': 'Y_sv'}, 'Yb': {'hash': '9f472bd422f640710f7d93e2d9ce89f4', 'symbol': 'Yb'}, 'Zn': {'hash': 'e35ee27f8483a63bb68dbc236a343af3', 'symbol': 'Zn'}, 'Zr': {'hash': 'd221d2c0bac4f8e81af2f5c42a314274', 'symbol': 'Zr'}}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -class MP24RelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = False, auto_kspacing: bool = True, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, xc_functional: Literal['r2SCAN', 'PBE', 'PBEsol'] = 'r2SCAN', dispersion: Literal['rVV10', 'D4'] | None = None)[source]
                                                                                                  +class MP24RelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = False, auto_kspacing: bool = True, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, xc_functional: Literal['r2SCAN', 'PBE', 'PBEsol'] = 'r2SCAN', dispersion: Literal['rVV10', 'D4'] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Materials Project relax set after a 2023-2024 benchmarking effort.

                                                                                                  By default, this uses r2SCAN as the xc functional. @@ -5869,44 +5898,44 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'Normal', 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'ENAUG': 1360, 'ENCUT': 680, 'GGA_COMPAT': False, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'KSPACING': 0.22, 'LAECHG': True, 'LASPH': True, 'LCHARG': True, 'LELF': False, 'LMAXMIX': 6, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': False, 'LVTOT': True, 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'METAGGA': 'R2SCAN', 'NELM': 200, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'PARENT': 'PBE64Base', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv_GW', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cf': 'Cf', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_h', 'Er': 'Er_h', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_h', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_h', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_h', 'Po': 'Po_d', 'Pr': 'Pr_h', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_h', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_h', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_h', 'U': 'U', 'V': 'V_pv', 'W': 'W_sv', 'Xe': 'Xe_GW', 'Y': 'Y_sv', 'Yb': 'Yb_h', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_64'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'Normal', 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'ENAUG': 1360, 'ENCUT': 680, 'GGA_COMPAT': False, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'KSPACING': 0.22, 'LAECHG': True, 'LASPH': True, 'LCHARG': True, 'LELF': False, 'LMAXMIX': 6, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': False, 'LVTOT': True, 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'METAGGA': 'R2SCAN', 'NELM': 200, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'PARENT': 'PBE64Base', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv_GW', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cf': 'Cf', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_h', 'Er': 'Er_h', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_h', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_h', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_h', 'Po': 'Po_d', 'Pr': 'Pr_h', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_h', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_h', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_h', 'U': 'U', 'V': 'V_pv', 'W': 'W_sv', 'Xe': 'Xe_GW', 'Y': 'Y_sv', 'Yb': 'Yb_h', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_64'}[source]

                                                                                                  -auto_ismear: bool = False[source]
                                                                                                  +auto_ismear: bool = False[source]
                                                                                                  -auto_kspacing: bool = True[source]
                                                                                                  +auto_kspacing: bool = True[source]
                                                                                                  -dispersion: Literal['rVV10', 'D4'] | None = None[source]
                                                                                                  +dispersion: Literal['rVV10', 'D4'] | None = None[source]
                                                                                                  -inherit_incar: bool = False[source]
                                                                                                  +inherit_incar: bool = False[source]
                                                                                                  -property kspacing_update[source]
                                                                                                  +property kspacing_update[source]
                                                                                                  -xc_functional: Literal['r2SCAN', 'PBE', 'PBEsol'] = 'r2SCAN'[source]
                                                                                                  +xc_functional: Literal['r2SCAN', 'PBE', 'PBEsol'] = 'r2SCAN'[source]

                                                                                                  -class MP24StaticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = False, auto_kspacing: bool = True, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, xc_functional: Literal['r2SCAN', 'PBE', 'PBEsol'] = 'r2SCAN', dispersion: Literal['rVV10', 'D4'] | None = None, lepsilon: bool = False, lcalcpol: bool = False)[source]
                                                                                                  +class MP24StaticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = False, auto_kspacing: bool = True, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, xc_functional: Literal['r2SCAN', 'PBE', 'PBEsol'] = 'r2SCAN', dispersion: Literal['rVV10', 'D4'] | None = None, lepsilon: bool = False, lcalcpol: bool = False)[source]

                                                                                                  Bases: MP24RelaxSet

                                                                                                  Create input files for a static calculation using MP24 parameters.

                                                                                                  For class information, refer to MP24RelaxSet. @@ -5926,35 +5955,35 @@

                                                                                                  Submodules
                                                                                                  -auto_kspacing: bool = True[source]
                                                                                                  +auto_kspacing: bool = True[source]

                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -inherit_incar: bool = False[source]
                                                                                                  +inherit_incar: bool = False[source]
                                                                                                  -lcalcpol: bool = False[source]
                                                                                                  +lcalcpol: bool = False[source]
                                                                                                  -lepsilon: bool = False[source]
                                                                                                  +lepsilon: bool = False[source]

                                                                                                  -class MPAbsorptionSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = True, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, mode: str = 'IPA', copy_wavecar: bool = True, nbands_factor: float = 2, reciprocal_density: float = 400, nkred: Tuple3Ints | None = None, nedos: int = 2001, nbands: int | None = None)[source]
                                                                                                  +class MPAbsorptionSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = True, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, mode: str = 'IPA', copy_wavecar: bool = True, nbands_factor: float = 2, reciprocal_density: float = 400, nkred: Tuple3Ints | None = None, nedos: int = 2001, nbands: int | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  MP input set for generating frequency dependent dielectrics.

                                                                                                  Two modes are supported: “IPA” or “RPA”. @@ -5988,38 +6017,38 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -SUPPORTED_MODES = ('IPA', 'RPA')[source]
                                                                                                  +SUPPORTED_MODES = ('IPA', 'RPA')[source]
                                                                                                  -copy_wavecar: bool = True[source]
                                                                                                  +copy_wavecar: bool = True[source]
                                                                                                  -force_gamma: bool = True[source]
                                                                                                  +force_gamma: bool = True[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -inherit_incar: bool = True[source]
                                                                                                  +inherit_incar: bool = True[source]
                                                                                                  -property kpoints_updates: dict[str, float][source]
                                                                                                  +property kpoints_updates: dict[str, float][source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  Generate gamma center k-points mesh grid for optical calculation. It is not mandatory for ‘ALGO = Exact’, but is requested by ‘ALGO = CHI’ calculation.

                                                                                                  @@ -6027,39 +6056,39 @@

                                                                                                  Submodules
                                                                                                  -mode: str = 'IPA'[source]
                                                                                                  +mode: str = 'IPA'[source]

                                                                                                  -nbands: int | None = None[source]
                                                                                                  +nbands: int | None = None[source]
                                                                                                  -nbands_factor: float = 2[source]
                                                                                                  +nbands_factor: float = 2[source]
                                                                                                  -nedos: int = 2001[source]
                                                                                                  +nedos: int = 2001[source]
                                                                                                  -nkred: Tuple3Ints | None = None[source]
                                                                                                  +nkred: Tuple3Ints | None = None[source]
                                                                                                  -reciprocal_density: float = 400[source]
                                                                                                  +reciprocal_density: float = 400[source]

                                                                                                  -class MPHSEBSSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, added_kpoints: list[Vector3D] = <factory>, mode: str = 'gap', reciprocal_density: float = 50, copy_chgcar: bool = True, kpoints_line_density: float = 20, nbands_factor: float = 1.2, zero_weighted_reciprocal_density: float = 100, dedos: float = 0.02, optics: bool = False)[source]
                                                                                                  +class MPHSEBSSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, added_kpoints: list[Vector3D] = <factory>, mode: str = 'gap', reciprocal_density: float = 50, copy_chgcar: bool = True, kpoints_line_density: float = 20, nbands_factor: float = 1.2, zero_weighted_reciprocal_density: float = 100, dedos: float = 0.02, optics: bool = False)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Implementation of a VaspInputSet for HSE band structure computations.

                                                                                                  Remember that HSE band structures must be self-consistent in VASP. A band structure @@ -6099,94 +6128,94 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'All', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'HFSCREEN': 0.2, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'LHFCALC': True, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'PRECFOCK': 'Fast', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 50}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'All', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'HFSCREEN': 0.2, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'LHFCALC': True, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'PRECFOCK': 'Fast', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 50}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]

                                                                                                  -added_kpoints: list[Vector3D][source]
                                                                                                  +added_kpoints: list[Vector3D][source]
                                                                                                  -copy_chgcar: bool = True[source]
                                                                                                  +copy_chgcar: bool = True[source]
                                                                                                  -dedos: float = 0.02[source]
                                                                                                  +dedos: float = 0.02[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -kpoints_line_density: float = 20[source]
                                                                                                  +kpoints_line_density: float = 20[source]
                                                                                                  -property kpoints_updates: dict[str, Any][source]
                                                                                                  +property kpoints_updates: dict[str, Any][source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  -mode: str = 'gap'[source]
                                                                                                  +mode: str = 'gap'[source]
                                                                                                  -nbands_factor: float = 1.2[source]
                                                                                                  +nbands_factor: float = 1.2[source]
                                                                                                  -optics: bool = False[source]
                                                                                                  +optics: bool = False[source]
                                                                                                  -reciprocal_density: float = 50[source]
                                                                                                  +reciprocal_density: float = 50[source]
                                                                                                  -zero_weighted_reciprocal_density: float = 100[source]
                                                                                                  +zero_weighted_reciprocal_density: float = 100[source]
                                                                                                  -class MPHSERelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: Literal['dftd3', 'dftd3-bj'] | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]
                                                                                                  +class MPHSERelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: Literal['dftd3', 'dftd3-bj'] | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Same as the MPRelaxSet, but with HSE parameters and vdW corrections.

                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'All', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'HFSCREEN': 0.2, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'LHFCALC': True, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'PRECFOCK': 'Fast', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 50}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'All', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'HFSCREEN': 0.2, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'LHFCALC': True, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'PRECFOCK': 'Fast', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 50}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -vdw: Literal['dftd3', 'dftd3-bj'] | None = None[source]
                                                                                                  +vdw: Literal['dftd3', 'dftd3-bj'] | None = None[source]
                                                                                                  -class MPMDSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, start_temp: float = 0.0, end_temp: float = 300.0, nsteps: int = 1000, time_step: float | None = None, spin_polarized: bool = False)[source]
                                                                                                  +class MPMDSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, start_temp: float = 0.0, end_temp: float = 300.0, nsteps: int = 1000, time_step: float | None = None, spin_polarized: bool = False)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  This a modified version of the old MITMDSet pre 2018/03/12.

                                                                                                  This set serves as the basis for the amorphous skyline paper.

                                                                                                  @@ -6216,69 +6245,69 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -end_temp: float = 300.0[source]
                                                                                                  +end_temp: float = 300.0[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -property kpoints_updates: Kpoints[source]
                                                                                                  +property kpoints_updates: Kpoints[source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  -nsteps: int = 1000[source]
                                                                                                  +nsteps: int = 1000[source]
                                                                                                  -spin_polarized: bool = False[source]
                                                                                                  +spin_polarized: bool = False[source]
                                                                                                  -start_temp: float = 0.0[source]
                                                                                                  +start_temp: float = 0.0[source]
                                                                                                  -time_step: float | None = None[source]
                                                                                                  +time_step: float | None = None[source]

                                                                                                  -class MPMetalRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]
                                                                                                  +class MPMetalRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Implementation of VaspInputSet utilizing parameters in the public Materials Project, but with tuning for metals. Key things are a denser k point density, and a.

                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  -property incar_updates: dict[source]
                                                                                                  +property incar_updates: dict[source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -property kpoints_updates: dict[source]
                                                                                                  +property kpoints_updates: dict[source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  @@ -6286,7 +6315,7 @@

                                                                                                  Submodules
                                                                                                  -class MPNMRSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, mode: Literal['cs', 'efg'] = 'cs', isotopes: list = <factory>, reciprocal_density: int = 100, small_gap_multiply: tuple[float, float] | None = None)[source]
                                                                                                  +class MPNMRSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, mode: Literal['cs', 'efg'] = 'cs', isotopes: list = <factory>, reciprocal_density: int = 100, small_gap_multiply: tuple[float, float] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Init a MPNMRSet.

                                                                                                  @@ -6314,51 +6343,51 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -inherit_incar: bool = True[source]
                                                                                                  +inherit_incar: bool = True[source]
                                                                                                  -isotopes: list[source]
                                                                                                  +isotopes: list[source]
                                                                                                  -property kpoints_updates: dict[str, Any][source]
                                                                                                  +property kpoints_updates: dict[str, Any][source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  -mode: Literal['cs', 'efg'] = 'cs'[source]
                                                                                                  +mode: Literal['cs', 'efg'] = 'cs'[source]
                                                                                                  -reciprocal_density: int = 100[source]
                                                                                                  +reciprocal_density: int = 100[source]
                                                                                                  -small_gap_multiply: tuple[float, float] | None = None[source]
                                                                                                  +small_gap_multiply: tuple[float, float] | None = None[source]

                                                                                                  -class MPNonSCFSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, mode: str = 'line', nedos: int = 2001, dedos: float = 0.005, reciprocal_density: float = 100, kpoints_line_density: float = 20, optics: bool = False, copy_chgcar: bool = True, nbands_factor: float = 1.2, small_gap_multiply: tuple[float, float] | None = None)[source]
                                                                                                  +class MPNonSCFSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, mode: str = 'line', nedos: int = 2001, dedos: float = 0.005, reciprocal_density: float = 100, kpoints_line_density: float = 20, optics: bool = False, copy_chgcar: bool = True, nbands_factor: float = 1.2, small_gap_multiply: tuple[float, float] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Init a MPNonSCFSet. Typically, you would use the classmethod from_prev_calc to initialize from a previous SCF run.

                                                                                                  @@ -6389,76 +6418,76 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -copy_chgcar: bool = True[source]
                                                                                                  +copy_chgcar: bool = True[source]
                                                                                                  -dedos: float = 0.005[source]
                                                                                                  +dedos: float = 0.005[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -inherit_incar: bool = True[source]
                                                                                                  +inherit_incar: bool = True[source]
                                                                                                  -kpoints_line_density: float = 20[source]
                                                                                                  +kpoints_line_density: float = 20[source]
                                                                                                  -property kpoints_updates: dict[str, Any][source]
                                                                                                  +property kpoints_updates: dict[str, Any][source]

                                                                                                  Updates to the KPOINTS configuration for this calculation type.

                                                                                                  -mode: str = 'line'[source]
                                                                                                  +mode: str = 'line'[source]
                                                                                                  -nbands_factor: float = 1.2[source]
                                                                                                  +nbands_factor: float = 1.2[source]
                                                                                                  -nedos: int = 2001[source]
                                                                                                  +nedos: int = 2001[source]
                                                                                                  -optics: bool = False[source]
                                                                                                  +optics: bool = False[source]
                                                                                                  -reciprocal_density: float = 100[source]
                                                                                                  +reciprocal_density: float = 100[source]
                                                                                                  -small_gap_multiply: tuple[float, float] | None = None[source]
                                                                                                  +small_gap_multiply: tuple[float, float] | None = None[source]
                                                                                                  -class MPRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]
                                                                                                  +class MPRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Implementation of VaspInputSet utilizing parameters in the public Materials Project. Typically, the pseudopotentials chosen contain more @@ -6477,14 +6506,14 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -class MPSOCSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, saxis: Tuple3Ints = (0, 0, 1), nbands_factor: float = 1.2, lepsilon: bool = False, lcalcpol: bool = False, reciprocal_density: float = 100, small_gap_multiply: tuple[float, float] | None = None, magmom: list[Vector3D] | None = None, copy_chgcar: bool = True)[source]
                                                                                                  +class MPSOCSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, saxis: Tuple3Ints = (0, 0, 1), nbands_factor: float = 1.2, lepsilon: bool = False, lcalcpol: bool = False, reciprocal_density: float = 100, small_gap_multiply: tuple[float, float] | None = None, magmom: list[Vector3D] | None = None, copy_chgcar: bool = True)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  An input set for running spin-orbit coupling (SOC) calculations.

                                                                                                  @@ -6511,69 +6540,69 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -copy_chgcar: bool = True[source]
                                                                                                  +copy_chgcar: bool = True[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -inherit_incar: bool = True[source]
                                                                                                  +inherit_incar: bool = True[source]
                                                                                                  -property kpoints_updates: dict[str, Any][source]
                                                                                                  +property kpoints_updates: dict[str, Any][source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  -lcalcpol: bool = False[source]
                                                                                                  +lcalcpol: bool = False[source]
                                                                                                  -lepsilon: bool = False[source]
                                                                                                  +lepsilon: bool = False[source]
                                                                                                  -magmom: list[Vector3D] | None = None[source]
                                                                                                  +magmom: list[Vector3D] | None = None[source]
                                                                                                  -nbands_factor: float = 1.2[source]
                                                                                                  +nbands_factor: float = 1.2[source]
                                                                                                  -reciprocal_density: float = 100[source]
                                                                                                  +reciprocal_density: float = 100[source]
                                                                                                  -saxis: Tuple3Ints = (0, 0, 1)[source]
                                                                                                  +saxis: Tuple3Ints = (0, 0, 1)[source]
                                                                                                  -small_gap_multiply: tuple[float, float] | None = None[source]
                                                                                                  +small_gap_multiply: tuple[float, float] | None = None[source]
                                                                                                  -property structure: Structure | None[source]
                                                                                                  +property structure: Structure | None[source]

                                                                                                  Structure.

                                                                                                  @@ -6581,7 +6610,7 @@

                                                                                                  Submodules
                                                                                                  -class MPScanRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_54', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = True, auto_ismear: bool = True, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'))[source]
                                                                                                  +class MPScanRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_54', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = True, auto_ismear: bool = True, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'))[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Write a relaxation input set using the accurate and numerically efficient r2SCAN variant of the Strongly Constrained and Appropriately Normed @@ -6633,34 +6662,34 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'ALL', 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'ENAUG': 1360, 'ENCUT': 680, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'KSPACING': 0.22, 'LAECHG': True, 'LASPH': True, 'LCHARG': True, 'LELF': False, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': 'Auto', 'LVTOT': True, 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'METAGGA': 'R2SCAN', 'NELM': 200, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cf': 'Cf', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_sv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_3', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_54'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'ALL', 'EDIFF': 1e-05, 'EDIFFG': -0.02, 'ENAUG': 1360, 'ENCUT': 680, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': 0, 'ISPIN': 2, 'KSPACING': 0.22, 'LAECHG': True, 'LASPH': True, 'LCHARG': True, 'LELF': False, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': 'Auto', 'LVTOT': True, 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'METAGGA': 'R2SCAN', 'NELM': 200, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cf': 'Cf', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_sv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_3', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_54'}[source]

                                                                                                  -auto_ismear: bool = True[source]
                                                                                                  +auto_ismear: bool = True[source]
                                                                                                  -auto_kspacing: bool = True[source]
                                                                                                  +auto_kspacing: bool = True[source]
                                                                                                  -bandgap: float | None = None[source]
                                                                                                  +bandgap: float | None = None[source]
                                                                                                  -user_potcar_functional: UserPotcarFunctional = 'PBE_54'[source]
                                                                                                  +user_potcar_functional: UserPotcarFunctional = 'PBE_54'[source]

                                                                                                  -class MPScanStaticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_54', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = True, auto_ismear: bool = True, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'), lepsilon: bool = False, lcalcpol: bool = False)[source]
                                                                                                  +class MPScanStaticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_54', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = True, auto_ismear: bool = True, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'), lepsilon: bool = False, lcalcpol: bool = False)[source]

                                                                                                  Bases: MPScanRelaxSet

                                                                                                  Create input files for a static calculation using the accurate and numerically efficient r2SCAN variant of the Strongly Constrained and Appropriately Normed @@ -6680,35 +6709,35 @@

                                                                                                  Submodules
                                                                                                  -auto_kspacing: bool = True[source]
                                                                                                  +auto_kspacing: bool = True[source]

                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -inherit_incar: bool = True[source]
                                                                                                  +inherit_incar: bool = True[source]
                                                                                                  -lcalcpol: bool = False[source]
                                                                                                  +lcalcpol: bool = False[source]
                                                                                                  -lepsilon: bool = False[source]
                                                                                                  +lepsilon: bool = False[source]

                                                                                                  -class MPStaticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, lepsilon: bool = False, lcalcpol: bool = False, reciprocal_density: int = 100, small_gap_multiply: tuple[float, float] | None = None)[source]
                                                                                                  +class MPStaticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, lepsilon: bool = False, lcalcpol: bool = False, reciprocal_density: int = 100, small_gap_multiply: tuple[float, float] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Create input files for a static calculation.

                                                                                                  @@ -6731,51 +6760,51 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -property incar_updates: dict[source]
                                                                                                  +property incar_updates: dict[source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -inherit_incar: bool = True[source]
                                                                                                  +inherit_incar: bool = True[source]
                                                                                                  -property kpoints_updates: dict | Kpoints[source]
                                                                                                  +property kpoints_updates: dict | Kpoints[source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  -lcalcpol: bool = False[source]
                                                                                                  +lcalcpol: bool = False[source]
                                                                                                  -lepsilon: bool = False[source]
                                                                                                  +lepsilon: bool = False[source]
                                                                                                  -reciprocal_density: int = 100[source]
                                                                                                  +reciprocal_density: int = 100[source]
                                                                                                  -small_gap_multiply: tuple[float, float] | None = None[source]
                                                                                                  +small_gap_multiply: tuple[float, float] | None = None[source]
                                                                                                  -class MVLElasticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]
                                                                                                  +class MVLElasticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  MVL denotes VASP input sets that are implemented by the Materials Virtual Lab (https://materialsvirtuallab.org) for various research.

                                                                                                  @@ -6801,25 +6830,25 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -potim: float = 0.015[source]
                                                                                                  +potim: float = 0.015[source]

                                                                                                  -class MVLGBSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, k_product: int = 40, slab_mode: bool = False, is_metal: bool = True)[source]
                                                                                                  +class MVLGBSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, k_product: int = 40, slab_mode: bool = False, is_metal: bool = True)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Write a VASP input files for grain boundary calculations, slab or bulk.

                                                                                                  @@ -6841,42 +6870,42 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -is_metal: bool = True[source]
                                                                                                  +is_metal: bool = True[source]
                                                                                                  -k_product: int = 40[source]
                                                                                                  +k_product: int = 40[source]
                                                                                                  -property kpoints_updates: Kpoints[source]
                                                                                                  +property kpoints_updates: Kpoints[source]

                                                                                                  k_product is kpoint number * length for a & b directions, also for c direction in bulk calculations Automatic mesh & Gamma is the default setting.

                                                                                                  -slab_mode: bool = False[source]
                                                                                                  +slab_mode: bool = False[source]
                                                                                                  -class MVLGWSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = True, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, reciprocal_density: float = 100, mode: str = 'STATIC', copy_wavecar: bool = True, nbands_factor: int = 5, ncores: int = 16, nbands: int | None = None)[source]
                                                                                                  +class MVLGWSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = True, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool = True, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, reciprocal_density: float = 100, mode: str = 'STATIC', copy_wavecar: bool = True, nbands_factor: int = 5, ncores: int = 16, nbands: int | None = None)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  MVL denotes VASP input sets that are implemented by the Materials Virtual Lab (https://materialsvirtuallab.org) for various research. This is a @@ -6916,27 +6945,27 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'Normal', 'EDIFF': 1e-08, 'IBRION': -1, 'ICHARG': 1, 'ISMEAR': 0, 'ISPIN': 2, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': True, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'PREC': 'Accurate', 'SIGMA': 0.01}, 'KPOINTS': {'reciprocal_density': 100}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag_sv_GW', 'Al': 'Al_GW', 'Ar': 'Ar_GW', 'As': 'As_GW', 'At': 'At_d_GW', 'Au': 'Au_sv_GW', 'B': 'B_GW', 'Ba': 'Ba_sv_GW', 'Be': 'Be_sv_GW', 'Bi': 'Bi_d_GW', 'Br': 'Br_GW', 'C': 'C_GW', 'Ca': 'Ca_sv_GW', 'Cd': 'Cd_sv_GW', 'Ce': 'Ce_GW', 'Cl': 'Cl_GW', 'Co': 'Co_sv_GW', 'Cr': 'Cr_sv_GW', 'Cs': 'Cs_sv_GW', 'Cu': 'Cu_sv_GW', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F_GW', 'Fe': 'Fe_sv_GW', 'Ga': 'Ga_d_GW', 'Gd': 'Gd', 'Ge': 'Ge_d_GW', 'H': 'H_GW', 'He': 'He_GW', 'Hf': 'Hf_sv_GW', 'Hg': 'Hg_sv_GW', 'Ho': 'Ho_3', 'I': 'I_GW', 'In': 'In_d_GW', 'Ir': 'Ir_sv_GW', 'K': 'K_sv_GW', 'Kr': 'Kr_GW', 'La': 'La_GW', 'Li': 'Li_sv_GW', 'Lu': 'Lu_3', 'Mg': 'Mg_sv_GW', 'Mn': 'Mn_sv_GW', 'Mo': 'Mo_sv_GW', 'N': 'N_GW', 'Na': 'Na_sv_GW', 'Nb': 'Nb_sv_GW', 'Nd': 'Nd_3', 'Ne': 'Ne_GW', 'Ni': 'Ni_sv_GW', 'Np': 'Np', 'O': 'O_GW', 'Os': 'Os_sv_GW', 'P': 'P_GW', 'Pa': 'Pa', 'Pb': 'Pb_d_GW', 'Pd': 'Pd_sv_GW', 'Pm': 'Pm_3', 'Po': 'Po_d_GW', 'Pr': 'Pr_3', 'Pt': 'Pt_sv_GW', 'Pu': 'Pu', 'Rb': 'Rb_sv_GW', 'Re': 'Re_sv_GW', 'Rh': 'Rh_sv_GW', 'Rn': 'Rn_d_GW', 'Ru': 'Ru_sv_GW', 'S': 'S_GW', 'Sb': 'Sb_d_GW', 'Sc': 'Sc_sv_GW', 'Se': 'Se_GW', 'Si': 'Si_GW', 'Sm': 'Sm_3', 'Sn': 'Sn_d_GW', 'Sr': 'Sr_sv_GW', 'Ta': 'Ta_sv_GW', 'Tb': 'Tb_3', 'Tc': 'Tc_sv_GW', 'Te': 'Te_GW', 'Th': 'Th', 'Ti': 'Ti_sv_GW', 'Tl': 'Tl_d_GW', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv_GW', 'W': 'W_sv_GW', 'Xe': 'Xe_GW', 'Y': 'Y_sv_GW', 'Yb': 'Yb_3', 'Zn': 'Zn_sv_GW', 'Zr': 'Zr_sv_GW'}, 'POTCAR_FUNCTIONAL': 'PBE_54'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'Normal', 'EDIFF': 1e-08, 'IBRION': -1, 'ICHARG': 1, 'ISMEAR': 0, 'ISPIN': 2, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': True, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'PREC': 'Accurate', 'SIGMA': 0.01}, 'KPOINTS': {'reciprocal_density': 100}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag_sv_GW', 'Al': 'Al_GW', 'Ar': 'Ar_GW', 'As': 'As_GW', 'At': 'At_d_GW', 'Au': 'Au_sv_GW', 'B': 'B_GW', 'Ba': 'Ba_sv_GW', 'Be': 'Be_sv_GW', 'Bi': 'Bi_d_GW', 'Br': 'Br_GW', 'C': 'C_GW', 'Ca': 'Ca_sv_GW', 'Cd': 'Cd_sv_GW', 'Ce': 'Ce_GW', 'Cl': 'Cl_GW', 'Co': 'Co_sv_GW', 'Cr': 'Cr_sv_GW', 'Cs': 'Cs_sv_GW', 'Cu': 'Cu_sv_GW', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F_GW', 'Fe': 'Fe_sv_GW', 'Ga': 'Ga_d_GW', 'Gd': 'Gd', 'Ge': 'Ge_d_GW', 'H': 'H_GW', 'He': 'He_GW', 'Hf': 'Hf_sv_GW', 'Hg': 'Hg_sv_GW', 'Ho': 'Ho_3', 'I': 'I_GW', 'In': 'In_d_GW', 'Ir': 'Ir_sv_GW', 'K': 'K_sv_GW', 'Kr': 'Kr_GW', 'La': 'La_GW', 'Li': 'Li_sv_GW', 'Lu': 'Lu_3', 'Mg': 'Mg_sv_GW', 'Mn': 'Mn_sv_GW', 'Mo': 'Mo_sv_GW', 'N': 'N_GW', 'Na': 'Na_sv_GW', 'Nb': 'Nb_sv_GW', 'Nd': 'Nd_3', 'Ne': 'Ne_GW', 'Ni': 'Ni_sv_GW', 'Np': 'Np', 'O': 'O_GW', 'Os': 'Os_sv_GW', 'P': 'P_GW', 'Pa': 'Pa', 'Pb': 'Pb_d_GW', 'Pd': 'Pd_sv_GW', 'Pm': 'Pm_3', 'Po': 'Po_d_GW', 'Pr': 'Pr_3', 'Pt': 'Pt_sv_GW', 'Pu': 'Pu', 'Rb': 'Rb_sv_GW', 'Re': 'Re_sv_GW', 'Rh': 'Rh_sv_GW', 'Rn': 'Rn_d_GW', 'Ru': 'Ru_sv_GW', 'S': 'S_GW', 'Sb': 'Sb_d_GW', 'Sc': 'Sc_sv_GW', 'Se': 'Se_GW', 'Si': 'Si_GW', 'Sm': 'Sm_3', 'Sn': 'Sn_d_GW', 'Sr': 'Sr_sv_GW', 'Ta': 'Ta_sv_GW', 'Tb': 'Tb_3', 'Tc': 'Tc_sv_GW', 'Te': 'Te_GW', 'Th': 'Th', 'Ti': 'Ti_sv_GW', 'Tl': 'Tl_d_GW', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv_GW', 'W': 'W_sv_GW', 'Xe': 'Xe_GW', 'Y': 'Y_sv_GW', 'Yb': 'Yb_3', 'Zn': 'Zn_sv_GW', 'Zr': 'Zr_sv_GW'}, 'POTCAR_FUNCTIONAL': 'PBE_54'}[source]

                                                                                                  -SUPPORTED_MODES = ('DIAG', 'GW', 'STATIC', 'BSE')[source]
                                                                                                  +SUPPORTED_MODES = ('DIAG', 'GW', 'STATIC', 'BSE')[source]
                                                                                                  -copy_wavecar: bool = True[source]
                                                                                                  +copy_wavecar: bool = True[source]
                                                                                                  -force_gamma: bool = True[source]
                                                                                                  +force_gamma: bool = True[source]
                                                                                                  -classmethod from_prev_calc(prev_calc_dir: PathLike, mode: str = 'DIAG', **kwargs) → Self[source]
                                                                                                  +classmethod from_prev_calc(prev_calc_dir: PathLike, mode: str = 'DIAG', **kwargs) → Self[source]

                                                                                                  Generate a set of VASP input files for GW or BSE calculations from a directory of previous Exact Diag VASP run.

                                                                                                  @@ -6956,51 +6985,51 @@

                                                                                                  Submodules
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -inherit_incar: bool = True[source]
                                                                                                  +inherit_incar: bool = True[source]
                                                                                                  -property kpoints_updates: dict[str, Any][source]
                                                                                                  +property kpoints_updates: dict[str, Any][source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  -mode: str = 'STATIC'[source]
                                                                                                  +mode: str = 'STATIC'[source]
                                                                                                  -nbands: int | None = None[source]
                                                                                                  +nbands: int | None = None[source]
                                                                                                  -nbands_factor: int = 5[source]
                                                                                                  +nbands_factor: int = 5[source]
                                                                                                  -ncores: int = 16[source]
                                                                                                  +ncores: int = 16[source]
                                                                                                  -reciprocal_density: float = 100[source]
                                                                                                  +reciprocal_density: float = 100[source]
                                                                                                  -class MVLNPTMDSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, start_temp: float = 0.0, end_temp: float = 300.0, nsteps: int = 1000, time_step: float = 2, spin_polarized: bool = False)[source]
                                                                                                  +class MVLNPTMDSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, start_temp: float = 0.0, end_temp: float = 300.0, nsteps: int = 1000, time_step: float = 2, spin_polarized: bool = False)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Write a VASP MD run in NPT ensemble.

                                                                                                  Notes

                                                                                                  @@ -7008,51 +7037,51 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF': 1e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'ISYM': 0, 'LDAU': True, 'LDAUJ': {'F': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'O': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'S': {'Fe': 0, 'Mn': 0}}, 'LDAUL': {'F': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'O': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'S': {'Fe': 2, 'Mn': 2.5}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'O': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'S': {'Fe': 1.9, 'Mn': 2.5}}, 'LORBIT': '11', 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NELMIN': 6, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'length': 25}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': {'hash': 'd6854224d20e3de6e6fd7399503791d1', 'symbol': 'Ac'}, 'Ag': {'hash': 'e8ffa02fe3f3a51338ac1ac91ae968b9', 'symbol': 'Ag'}, 'Al': {'hash': 'a6fd9a46aec185f4ad2acd0cbe4ae2fa', 'symbol': 'Al'}, 'Ar': {'hash': 'e782fc6292623b396091bf8b871c272f', 'symbol': 'Ar'}, 'As': {'hash': '8005364db225a254e52cba350bedd032', 'symbol': 'As'}, 'Au': {'hash': 'a9182d436a13194b744640ac940ab9b0', 'symbol': 'Au'}, 'B': {'hash': '18ed2875dfa6305324cec3d7d59273ae', 'symbol': 'B'}, 'Ba': {'hash': 'c0477913afb63dfae3439f3534fbf0ed', 'symbol': 'Ba_sv'}, 'Be': {'hash': 'fb974e44d56a8c62c6bbd1a1eb70c3a7', 'symbol': 'Be'}, 'Bi': {'hash': 'e29661c79d59abae3b3ba69eae24b1a5', 'symbol': 'Bi'}, 'Br': {'hash': '40f9594b4506684a69158c8975cfb9d6', 'symbol': 'Br'}, 'C': {'hash': 'c0a8167dbb174fe492a3db7f5006c0f8', 'symbol': 'C'}, 'Ca': {'hash': 'eb006721e214c04b3c13146e81b3a27d', 'symbol': 'Ca_sv'}, 'Cd': {'hash': '0506b2d0ac28d5fe2b5ced77a701aa86', 'symbol': 'Cd'}, 'Ce': {'hash': 'ff3a09f2ff91798e58eb4b9854e9be4a', 'symbol': 'Ce'}, 'Cl': {'hash': '779b9901046c78fe51c5d80224642aeb', 'symbol': 'Cl'}, 'Co': {'hash': 'b169bca4e137294d2ab3df8cbdd09083', 'symbol': 'Co'}, 'Cr': {'hash': '82c14307937c7509fda4e9bc023d243d', 'symbol': 'Cr'}, 'Cs': {'hash': '096b53a7d80cc0086976bcda50d536e5', 'symbol': 'Cs_sv'}, 'Cu': {'hash': '8ca4e43a30de0c397e51f16bbb20d678', 'symbol': 'Cu'}, 'Dy': {'hash': 'd4a05220ab0a2d4c03a76872ea724a1e', 'symbol': 'Dy_3'}, 'Er': {'hash': 'daa65a04877317f8c3c593ddeaa8a132', 'symbol': 'Er_3'}, 'Eu': {'hash': 'd466d046adf21f6146ee9644049ea268', 'symbol': 'Eu'}, 'F': {'hash': '180141c33d032bfbfff30b3bea9d23dd', 'symbol': 'F'}, 'Fe': {'hash': '9530da8244e4dac17580869b4adab115', 'symbol': 'Fe'}, 'Ga': {'hash': '6e0b9d58412b1bfcd7252aff13d476c2', 'symbol': 'Ga'}, 'Gd': {'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'symbol': 'Gd'}, 'Ge': {'hash': '79e788788c31e196a460553010512d3f', 'symbol': 'Ge'}, 'H': {'hash': 'bb43c666e3d36577264afe07669e9582', 'symbol': 'H'}, 'He': {'hash': '47f9434aa3db96c85d7c4b3e4c2df09b', 'symbol': 'He'}, 'Hf': {'hash': 'b113f150cbf9c736f8244a6c25b0482e', 'symbol': 'Hf'}, 'Hg': {'hash': 'c2f15dfb5fd53396c5427635e5019160', 'symbol': 'Hg'}, 'Ho': {'hash': '661891464a27e87cf7e1324dd1893b77', 'symbol': 'Ho_3'}, 'I': {'hash': 'f4ff16a495dd361ff5824ee61b418bb0', 'symbol': 'I'}, 'In': {'hash': '7df38c0cdb4e6d9a9b93f09d690bb3ae', 'symbol': 'In'}, 'Ir': {'hash': 'dbcf7dcc6f4fb40df7b3d26904f60a66', 'symbol': 'Ir'}, 'K': {'hash': '3e84f86d37f203a4fb01de36af57e430', 'symbol': 'K_sv'}, 'Kr': {'hash': '39b9b85ae3982e6c012fb549b2840ce5', 'symbol': 'Kr'}, 'La': {'hash': '9b3ce03d18f7c0b40471a817ff91b287', 'symbol': 'La'}, 'Li': {'hash': '65e83282d1707ec078c1012afbd05be8', 'symbol': 'Li'}, 'Lu': {'hash': 'd40a90babf1224b88ffb4c3273ac3848', 'symbol': 'Lu_3'}, 'Mg': {'hash': '1771eb72adbbfa6310d66e7517e49930', 'symbol': 'Mg'}, 'Mn': {'hash': 'd082dba29b57ab59b3165e605dbf71b8', 'symbol': 'Mn'}, 'Mo': {'hash': '84e18fd84a98e3d7fa8f055952410df0', 'symbol': 'Mo_pv'}, 'N': {'hash': 'b98fd027ddebc67da4063ff2cabbc04b', 'symbol': 'N'}, 'Na': {'hash': '1a89e79f7e21d99e8cf5788979f6a987', 'symbol': 'Na'}, 'Nb': {'hash': '7bcee99a4dc3094be0f9fd7961c02966', 'symbol': 'Nb_pv'}, 'Nd': {'hash': '0c64e63070cee837c967283fffa001df', 'symbol': 'Nd'}, 'Ne': {'hash': '52064eee378b9e37a295a674f1c278f0', 'symbol': 'Ne'}, 'Ni': {'hash': '653f5772e68b2c7fd87ffd1086c0d710', 'symbol': 'Ni'}, 'Np': {'hash': '20cb30b714200c4db870550b288ac4cd', 'symbol': 'Np'}, 'O': {'hash': '7a25bc5b9a5393f46600a4939d357982', 'symbol': 'O'}, 'Os': {'hash': '35c2cb48d48a9c38c40fb82bbe70626d', 'symbol': 'Os'}, 'P': {'hash': '7dc3393307131ae67785a0cdacb61d5f', 'symbol': 'P'}, 'Pa': {'hash': 'a1fdb1089d0727f415416ec8082246ba', 'symbol': 'Pa'}, 'Pb': {'hash': '704c2c967247d7f84090d2536c91877d', 'symbol': 'Pb'}, 'Pd': {'hash': 'a395eb3aaf2fcab12fac3030a1146f61', 'symbol': 'Pd'}, 'Pm': {'hash': 'a2c9485ea86b2a7cf175077e6e5c7b3e', 'symbol': 'Pm'}, 'Pr': {'hash': '92f191499bf5346ea652bb806350ad87', 'symbol': 'Pr'}, 'Pt': {'hash': 'a604ea3c6a9cc23c739b762f625cf449', 'symbol': 'Pt'}, 'Pu': {'hash': 'f1d01e845dccc52d448679911f301a73', 'symbol': 'Pu'}, 'Rb': {'hash': 'e447c648d870b066b3514e6b800727ab', 'symbol': 'Rb_pv'}, 'Re': {'hash': '72385e193c92a8acfe17ea49004c2be1', 'symbol': 'Re'}, 'Rh': {'hash': '2c3dba3fcc6058ca1b1cfa75e45084bc', 'symbol': 'Rh'}, 'Ru': {'hash': '7925f4d4b68076d70af7cd86eef9ba8d', 'symbol': 'Ru_pv'}, 'S': {'hash': 'd368db6899d8839859bbee4811a42a88', 'symbol': 'S'}, 'Sb': {'hash': 'd82c022b02fc5344e85bd1909f9ee3e7', 'symbol': 'Sb'}, 'Sc': {'hash': 'dc386f505ad0c43385a7715b4111cb75', 'symbol': 'Sc_sv'}, 'Se': {'hash': '67a8804ede9f1112726e3d136978ef19', 'symbol': 'Se'}, 'Si': {'hash': 'b2b0ea6feb62e7cde209616683b8f7f5', 'symbol': 'Si'}, 'Sm': {'hash': 'e5e274e7cd99602ca81d146155abdf88', 'symbol': 'Sm_3'}, 'Sn': {'hash': '849b0795e148f93113a06be8fd5f5001', 'symbol': 'Sn_d'}, 'Sr': {'hash': 'ca6a5429c120a0ab705824386a76fe5b', 'symbol': 'Sr_sv'}, 'Ta': {'hash': 'd4e2cfe9338ef80da592d5bb9dc782c7', 'symbol': 'Ta'}, 'Tb': {'hash': '0790955c547003956c0fd4f080f7f508', 'symbol': 'Tb_3'}, 'Tc': {'hash': '9592642886319309a39d55c5717c6f48', 'symbol': 'Tc'}, 'Te': {'hash': '72719856e22fb1d3032df6f96d98a0f2', 'symbol': 'Te'}, 'Th': {'hash': 'aea79f322180fa6f0bfa74cb2a156dcf', 'symbol': 'Th'}, 'Ti': {'hash': 'c617e8b539c3f44a0ab6e8da2a92d318', 'symbol': 'Ti'}, 'Tl': {'hash': '2aa0d5406aaab7ebfbc761da382f1352', 'symbol': 'Tl'}, 'Tm': {'hash': '94a07cb7949b01305cb161da0cbfb492', 'symbol': 'Tm_3'}, 'U': {'hash': '72702eabbb1bc02b4167590dc848ed5d', 'symbol': 'U'}, 'V': {'hash': '7f1297a2e1d963e2a4d81b61f85e4ded', 'symbol': 'V_pv'}, 'W': {'hash': '2a33e0d5c700640535f60ac0a12177ab', 'symbol': 'W_pv'}, 'Xe': {'hash': '338472e581f58b41d37c002a5e22353b', 'symbol': 'Xe'}, 'Y': {'hash': '4ed187e77cd54f198bb88020278b143d', 'symbol': 'Y_sv'}, 'Yb': {'hash': '9f472bd422f640710f7d93e2d9ce89f4', 'symbol': 'Yb'}, 'Zn': {'hash': 'e35ee27f8483a63bb68dbc236a343af3', 'symbol': 'Zn'}, 'Zr': {'hash': 'd221d2c0bac4f8e81af2f5c42a314274', 'symbol': 'Zr'}}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF': 1e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'ISYM': 0, 'LDAU': True, 'LDAUJ': {'F': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'O': {'Ag': 0, 'Co': 0, 'Cr': 0, 'Cu': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Nb': 0, 'Ni': 0, 'Re': 0, 'Ta': 0, 'V': 0, 'W': 0}, 'S': {'Fe': 0, 'Mn': 0}}, 'LDAUL': {'F': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'O': {'Ag': 2, 'Co': 2, 'Cr': 2, 'Cu': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Nb': 2, 'Ni': 2, 'Re': 2, 'Ta': 2, 'V': 2, 'W': 2}, 'S': {'Fe': 2, 'Mn': 2.5}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'O': {'Ag': 1.5, 'Co': 3.4, 'Cr': 3.5, 'Cu': 4, 'Fe': 4.0, 'Mn': 3.9, 'Mo': 4.38, 'Nb': 1.5, 'Ni': 6, 'Re': 2, 'Ta': 2, 'V': 3.1, 'W': 4.0}, 'S': {'Fe': 1.9, 'Mn': 2.5}}, 'LORBIT': '11', 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NELMIN': 6, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'length': 25}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': {'hash': 'd6854224d20e3de6e6fd7399503791d1', 'symbol': 'Ac'}, 'Ag': {'hash': 'e8ffa02fe3f3a51338ac1ac91ae968b9', 'symbol': 'Ag'}, 'Al': {'hash': 'a6fd9a46aec185f4ad2acd0cbe4ae2fa', 'symbol': 'Al'}, 'Ar': {'hash': 'e782fc6292623b396091bf8b871c272f', 'symbol': 'Ar'}, 'As': {'hash': '8005364db225a254e52cba350bedd032', 'symbol': 'As'}, 'Au': {'hash': 'a9182d436a13194b744640ac940ab9b0', 'symbol': 'Au'}, 'B': {'hash': '18ed2875dfa6305324cec3d7d59273ae', 'symbol': 'B'}, 'Ba': {'hash': 'c0477913afb63dfae3439f3534fbf0ed', 'symbol': 'Ba_sv'}, 'Be': {'hash': 'fb974e44d56a8c62c6bbd1a1eb70c3a7', 'symbol': 'Be'}, 'Bi': {'hash': 'e29661c79d59abae3b3ba69eae24b1a5', 'symbol': 'Bi'}, 'Br': {'hash': '40f9594b4506684a69158c8975cfb9d6', 'symbol': 'Br'}, 'C': {'hash': 'c0a8167dbb174fe492a3db7f5006c0f8', 'symbol': 'C'}, 'Ca': {'hash': 'eb006721e214c04b3c13146e81b3a27d', 'symbol': 'Ca_sv'}, 'Cd': {'hash': '0506b2d0ac28d5fe2b5ced77a701aa86', 'symbol': 'Cd'}, 'Ce': {'hash': 'ff3a09f2ff91798e58eb4b9854e9be4a', 'symbol': 'Ce'}, 'Cl': {'hash': '779b9901046c78fe51c5d80224642aeb', 'symbol': 'Cl'}, 'Co': {'hash': 'b169bca4e137294d2ab3df8cbdd09083', 'symbol': 'Co'}, 'Cr': {'hash': '82c14307937c7509fda4e9bc023d243d', 'symbol': 'Cr'}, 'Cs': {'hash': '096b53a7d80cc0086976bcda50d536e5', 'symbol': 'Cs_sv'}, 'Cu': {'hash': '8ca4e43a30de0c397e51f16bbb20d678', 'symbol': 'Cu'}, 'Dy': {'hash': 'd4a05220ab0a2d4c03a76872ea724a1e', 'symbol': 'Dy_3'}, 'Er': {'hash': 'daa65a04877317f8c3c593ddeaa8a132', 'symbol': 'Er_3'}, 'Eu': {'hash': 'd466d046adf21f6146ee9644049ea268', 'symbol': 'Eu'}, 'F': {'hash': '180141c33d032bfbfff30b3bea9d23dd', 'symbol': 'F'}, 'Fe': {'hash': '9530da8244e4dac17580869b4adab115', 'symbol': 'Fe'}, 'Ga': {'hash': '6e0b9d58412b1bfcd7252aff13d476c2', 'symbol': 'Ga'}, 'Gd': {'hash': '1f0d42b1e5f6769d319d3f247992aeb9', 'symbol': 'Gd'}, 'Ge': {'hash': '79e788788c31e196a460553010512d3f', 'symbol': 'Ge'}, 'H': {'hash': 'bb43c666e3d36577264afe07669e9582', 'symbol': 'H'}, 'He': {'hash': '47f9434aa3db96c85d7c4b3e4c2df09b', 'symbol': 'He'}, 'Hf': {'hash': 'b113f150cbf9c736f8244a6c25b0482e', 'symbol': 'Hf'}, 'Hg': {'hash': 'c2f15dfb5fd53396c5427635e5019160', 'symbol': 'Hg'}, 'Ho': {'hash': '661891464a27e87cf7e1324dd1893b77', 'symbol': 'Ho_3'}, 'I': {'hash': 'f4ff16a495dd361ff5824ee61b418bb0', 'symbol': 'I'}, 'In': {'hash': '7df38c0cdb4e6d9a9b93f09d690bb3ae', 'symbol': 'In'}, 'Ir': {'hash': 'dbcf7dcc6f4fb40df7b3d26904f60a66', 'symbol': 'Ir'}, 'K': {'hash': '3e84f86d37f203a4fb01de36af57e430', 'symbol': 'K_sv'}, 'Kr': {'hash': '39b9b85ae3982e6c012fb549b2840ce5', 'symbol': 'Kr'}, 'La': {'hash': '9b3ce03d18f7c0b40471a817ff91b287', 'symbol': 'La'}, 'Li': {'hash': '65e83282d1707ec078c1012afbd05be8', 'symbol': 'Li'}, 'Lu': {'hash': 'd40a90babf1224b88ffb4c3273ac3848', 'symbol': 'Lu_3'}, 'Mg': {'hash': '1771eb72adbbfa6310d66e7517e49930', 'symbol': 'Mg'}, 'Mn': {'hash': 'd082dba29b57ab59b3165e605dbf71b8', 'symbol': 'Mn'}, 'Mo': {'hash': '84e18fd84a98e3d7fa8f055952410df0', 'symbol': 'Mo_pv'}, 'N': {'hash': 'b98fd027ddebc67da4063ff2cabbc04b', 'symbol': 'N'}, 'Na': {'hash': '1a89e79f7e21d99e8cf5788979f6a987', 'symbol': 'Na'}, 'Nb': {'hash': '7bcee99a4dc3094be0f9fd7961c02966', 'symbol': 'Nb_pv'}, 'Nd': {'hash': '0c64e63070cee837c967283fffa001df', 'symbol': 'Nd'}, 'Ne': {'hash': '52064eee378b9e37a295a674f1c278f0', 'symbol': 'Ne'}, 'Ni': {'hash': '653f5772e68b2c7fd87ffd1086c0d710', 'symbol': 'Ni'}, 'Np': {'hash': '20cb30b714200c4db870550b288ac4cd', 'symbol': 'Np'}, 'O': {'hash': '7a25bc5b9a5393f46600a4939d357982', 'symbol': 'O'}, 'Os': {'hash': '35c2cb48d48a9c38c40fb82bbe70626d', 'symbol': 'Os'}, 'P': {'hash': '7dc3393307131ae67785a0cdacb61d5f', 'symbol': 'P'}, 'Pa': {'hash': 'a1fdb1089d0727f415416ec8082246ba', 'symbol': 'Pa'}, 'Pb': {'hash': '704c2c967247d7f84090d2536c91877d', 'symbol': 'Pb'}, 'Pd': {'hash': 'a395eb3aaf2fcab12fac3030a1146f61', 'symbol': 'Pd'}, 'Pm': {'hash': 'a2c9485ea86b2a7cf175077e6e5c7b3e', 'symbol': 'Pm'}, 'Pr': {'hash': '92f191499bf5346ea652bb806350ad87', 'symbol': 'Pr'}, 'Pt': {'hash': 'a604ea3c6a9cc23c739b762f625cf449', 'symbol': 'Pt'}, 'Pu': {'hash': 'f1d01e845dccc52d448679911f301a73', 'symbol': 'Pu'}, 'Rb': {'hash': 'e447c648d870b066b3514e6b800727ab', 'symbol': 'Rb_pv'}, 'Re': {'hash': '72385e193c92a8acfe17ea49004c2be1', 'symbol': 'Re'}, 'Rh': {'hash': '2c3dba3fcc6058ca1b1cfa75e45084bc', 'symbol': 'Rh'}, 'Ru': {'hash': '7925f4d4b68076d70af7cd86eef9ba8d', 'symbol': 'Ru_pv'}, 'S': {'hash': 'd368db6899d8839859bbee4811a42a88', 'symbol': 'S'}, 'Sb': {'hash': 'd82c022b02fc5344e85bd1909f9ee3e7', 'symbol': 'Sb'}, 'Sc': {'hash': 'dc386f505ad0c43385a7715b4111cb75', 'symbol': 'Sc_sv'}, 'Se': {'hash': '67a8804ede9f1112726e3d136978ef19', 'symbol': 'Se'}, 'Si': {'hash': 'b2b0ea6feb62e7cde209616683b8f7f5', 'symbol': 'Si'}, 'Sm': {'hash': 'e5e274e7cd99602ca81d146155abdf88', 'symbol': 'Sm_3'}, 'Sn': {'hash': '849b0795e148f93113a06be8fd5f5001', 'symbol': 'Sn_d'}, 'Sr': {'hash': 'ca6a5429c120a0ab705824386a76fe5b', 'symbol': 'Sr_sv'}, 'Ta': {'hash': 'd4e2cfe9338ef80da592d5bb9dc782c7', 'symbol': 'Ta'}, 'Tb': {'hash': '0790955c547003956c0fd4f080f7f508', 'symbol': 'Tb_3'}, 'Tc': {'hash': '9592642886319309a39d55c5717c6f48', 'symbol': 'Tc'}, 'Te': {'hash': '72719856e22fb1d3032df6f96d98a0f2', 'symbol': 'Te'}, 'Th': {'hash': 'aea79f322180fa6f0bfa74cb2a156dcf', 'symbol': 'Th'}, 'Ti': {'hash': 'c617e8b539c3f44a0ab6e8da2a92d318', 'symbol': 'Ti'}, 'Tl': {'hash': '2aa0d5406aaab7ebfbc761da382f1352', 'symbol': 'Tl'}, 'Tm': {'hash': '94a07cb7949b01305cb161da0cbfb492', 'symbol': 'Tm_3'}, 'U': {'hash': '72702eabbb1bc02b4167590dc848ed5d', 'symbol': 'U'}, 'V': {'hash': '7f1297a2e1d963e2a4d81b61f85e4ded', 'symbol': 'V_pv'}, 'W': {'hash': '2a33e0d5c700640535f60ac0a12177ab', 'symbol': 'W_pv'}, 'Xe': {'hash': '338472e581f58b41d37c002a5e22353b', 'symbol': 'Xe'}, 'Y': {'hash': '4ed187e77cd54f198bb88020278b143d', 'symbol': 'Y_sv'}, 'Yb': {'hash': '9f472bd422f640710f7d93e2d9ce89f4', 'symbol': 'Yb'}, 'Zn': {'hash': 'e35ee27f8483a63bb68dbc236a343af3', 'symbol': 'Zn'}, 'Zr': {'hash': 'd221d2c0bac4f8e81af2f5c42a314274', 'symbol': 'Zr'}}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -end_temp: float = 300.0[source]
                                                                                                  +end_temp: float = 300.0[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -property kpoints_updates: Kpoints[source]
                                                                                                  +property kpoints_updates: Kpoints[source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  -nsteps: int = 1000[source]
                                                                                                  +nsteps: int = 1000[source]
                                                                                                  -spin_polarized: bool = False[source]
                                                                                                  +spin_polarized: bool = False[source]
                                                                                                  -start_temp: float = 0.0[source]
                                                                                                  +start_temp: float = 0.0[source]
                                                                                                  -time_step: float = 2[source]
                                                                                                  +time_step: float = 2[source]

                                                                                                  -class MVLRelax52Set(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_52', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'))[source]
                                                                                                  +class MVLRelax52Set(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_52', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'))[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Implementation of VaspInputSet utilizing the public Materials Project parameters for INCAR & KPOINTS and VASP’s recommended PAW potentials for @@ -7085,19 +7114,19 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At_d', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be', 'Bi': 'Bi_d', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu_2', 'F': 'F', 'Fe': 'Fe', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd_3', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg', 'Mn': 'Mn_pv', 'Mo': 'Mo_sv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_sv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni', 'Np': 'Np', 'O': 'O', 'Os': 'Os', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_sv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ICHARG': 1, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At_d', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be', 'Bi': 'Bi_d', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu_2', 'F': 'F', 'Fe': 'Fe', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd_3', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg', 'Mn': 'Mn_pv', 'Mo': 'Mo_sv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_sv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni', 'Np': 'Np', 'O': 'O', 'Os': 'Os', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Po': 'Po_d', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_sv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_sv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_52'}[source]

                                                                                                  -user_potcar_functional: UserPotcarFunctional = 'PBE_52'[source]
                                                                                                  +user_potcar_functional: UserPotcarFunctional = 'PBE_52'[source]

                                                                                                  -class MVLScanRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_52', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'))[source]
                                                                                                  +class MVLScanRelaxSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = 'PBE_52', force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = ('PBE_52', 'PBE_54', 'PBE_64'))[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Write a relax input set using Strongly Constrained and Appropriately Normed (SCAN) semilocal density functional.

                                                                                                  @@ -7128,25 +7157,25 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -user_potcar_functional: UserPotcarFunctional = 'PBE_52'[source]
                                                                                                  +user_potcar_functional: UserPotcarFunctional = 'PBE_52'[source]

                                                                                                  -class MVLSlabSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, k_product: int = 50, bulk: bool = False, auto_dipole: bool = False, set_mix: bool = True)[source]
                                                                                                  +class MVLSlabSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, k_product: int = 50, bulk: bool = False, auto_dipole: bool = False, set_mix: bool = True)[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Write a set of slab VASP runs, including both slabs (along the c direction) and orient unit cells (bulk), to ensure the same KPOINTS, POTCAR and INCAR criterion.

                                                                                                  @@ -7166,12 +7195,12 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'FAST', 'EDIFF_PER_ATOM': 5e-05, 'ENCUT': 520, 'IBRION': 2, 'ISIF': 3, 'ISMEAR': -5, 'ISPIN': 2, 'LASPH': True, 'LDAU': True, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUPRINT': 1, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LORBIT': 11, 'LREAL': 'AUTO', 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 100, 'NSW': 99, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'KPOINTS': {'reciprocal_density': 64}, 'PARENT': 'VASPIncarBase', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Ar': 'Ar', 'As': 'As', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cl': 'Cl', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_3', 'Er': 'Er_3', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_3', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_3', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_3', 'Pr': 'Pr_3', 'Pt': 'Pt', 'Pu': 'Pu', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_3', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_3', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_3', 'U': 'U', 'V': 'V_pv', 'W': 'W_pv', 'Xe': 'Xe', 'Y': 'Y_sv', 'Yb': 'Yb_2', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE'}[source]

                                                                                                  -as_dict(verbosity: int = 2) → dict[str, Any][source]
                                                                                                  +as_dict(verbosity: int = 2) → dict[str, Any][source]
                                                                                                  Parameters:

                                                                                                  verbosity (int) – Verbosity of dict. e.g. whether to include Structure.

                                                                                                  @@ -7187,28 +7216,28 @@

                                                                                                  Submodules
                                                                                                  -auto_dipole: bool = False[source]
                                                                                                  +auto_dipole: bool = False[source]

                                                                                                  -bulk: bool = False[source]
                                                                                                  +bulk: bool = False[source]
                                                                                                  -property incar_updates: dict[str, Any][source]
                                                                                                  +property incar_updates: dict[str, Any][source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -k_product: int = 50[source]
                                                                                                  +k_product: int = 50[source]
                                                                                                  -property kpoints_updates: Kpoints[source]
                                                                                                  +property kpoints_updates: Kpoints[source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  k_product, default to 50, is kpoint number * length for a & b directions, also for c direction in bulk calculations @@ -7217,14 +7246,14 @@

                                                                                                  Submodules
                                                                                                  -set_mix: bool = True[source]
                                                                                                  +set_mix: bool = True[source]

                                                                                                  -class MatPESStaticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: tuple[str, ...] | bool = ('LPEAD', 'NGX', 'NGY', 'NGZ', 'SYMPREC', 'IMIX', 'LMAXMIX', 'KGAMMA', 'ISYM', 'NCORE', 'NPAR', 'NELMIN', 'IOPT', 'NBANDS', 'KPAR', 'AMIN', 'NELMDL', 'BMIX', 'AMIX_MAG', 'BMIX_MAG'), auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: dict | str | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, xc_functional: Literal['R2SCAN', 'PBE', 'PBE+U'] = 'PBE')[source]
                                                                                                  +class MatPESStaticSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: tuple[str, ...] | bool = ('LPEAD', 'NGX', 'NGY', 'NGZ', 'SYMPREC', 'IMIX', 'LMAXMIX', 'KGAMMA', 'ISYM', 'NCORE', 'NPAR', 'NELMIN', 'IOPT', 'NBANDS', 'KPAR', 'AMIN', 'NELMDL', 'BMIX', 'AMIX_MAG', 'BMIX_MAG'), auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: dict | str | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None, xc_functional: Literal['R2SCAN', 'PBE', 'PBE+U'] = 'PBE')[source]

                                                                                                  Bases: VaspInputSet

                                                                                                  Create input files for a MatPES static calculation.

                                                                                                  The goal of MatPES is to generate potential energy surface data. This is a distinctly different @@ -7248,35 +7277,87 @@

                                                                                                  Submodules
                                                                                                  -CONFIG = {'INCAR': {'ALGO': 'Normal', 'EDIFF': 1e-05, 'ENAUG': 1360, 'ENCUT': 680, 'GGA': 'PE', 'ISMEAR': 0, 'ISPIN': 2, 'KSPACING': 0.22, 'LAECHG': True, 'LASPH': True, 'LCHARG': True, 'LDAU': False, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LMAXMIX': 6, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': False, 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NSW': 0, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'PARENT': 'PBE64Base', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv_GW', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cf': 'Cf', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_h', 'Er': 'Er_h', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_h', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_h', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_h', 'Po': 'Po_d', 'Pr': 'Pr_h', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_h', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_h', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_h', 'U': 'U', 'V': 'V_pv', 'W': 'W_sv', 'Xe': 'Xe_GW', 'Y': 'Y_sv', 'Yb': 'Yb_h', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_64'}[source]
                                                                                                  +CONFIG = {'INCAR': {'ALGO': 'Normal', 'EDIFF': 1e-05, 'ENAUG': 1360, 'ENCUT': 680, 'GGA': 'PE', 'ISMEAR': 0, 'ISPIN': 2, 'KSPACING': 0.22, 'LAECHG': True, 'LASPH': True, 'LCHARG': True, 'LDAU': False, 'LDAUJ': {'F': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}, 'O': {'Co': 0, 'Cr': 0, 'Fe': 0, 'Mn': 0, 'Mo': 0, 'Ni': 0, 'V': 0, 'W': 0}}, 'LDAUL': {'F': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}, 'O': {'Co': 2, 'Cr': 2, 'Fe': 2, 'Mn': 2, 'Mo': 2, 'Ni': 2, 'V': 2, 'W': 2}}, 'LDAUTYPE': 2, 'LDAUU': {'F': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}, 'O': {'Co': 3.32, 'Cr': 3.7, 'Fe': 5.3, 'Mn': 3.9, 'Mo': 4.38, 'Ni': 6.2, 'V': 3.25, 'W': 6.2}}, 'LMAXMIX': 6, 'LMIXTAU': True, 'LORBIT': 11, 'LREAL': False, 'LWAVE': False, 'MAGMOM': {'Ce': 5, 'Ce3+': 1, 'Co': 0.6, 'Co3+': 0.6, 'Co4+': 1, 'Cr': 5, 'Dy3+': 5, 'Er3+': 3, 'Eu': 10, 'Eu2+': 7, 'Eu3+': 6, 'Fe': 5, 'Gd3+': 7, 'Ho3+': 4, 'La3+': 0.6, 'Lu3+': 0.6, 'Mn': 5, 'Mn3+': 4, 'Mn4+': 3, 'Mo': 5, 'Nd3+': 3, 'Ni': 5, 'Pm3+': 4, 'Pr3+': 2, 'Sm3+': 5, 'Tb3+': 6, 'Tm3+': 2, 'V': 5, 'W': 5, 'Yb3+': 1}, 'NELM': 200, 'NSW': 0, 'PREC': 'Accurate', 'SIGMA': 0.05}, 'PARENT': 'PBE64Base', 'POTCAR': {'Ac': 'Ac', 'Ag': 'Ag', 'Al': 'Al', 'Am': 'Am', 'Ar': 'Ar', 'As': 'As', 'At': 'At', 'Au': 'Au', 'B': 'B', 'Ba': 'Ba_sv_GW', 'Be': 'Be_sv', 'Bi': 'Bi', 'Br': 'Br', 'C': 'C', 'Ca': 'Ca_sv', 'Cd': 'Cd', 'Ce': 'Ce', 'Cf': 'Cf', 'Cl': 'Cl', 'Cm': 'Cm', 'Co': 'Co', 'Cr': 'Cr_pv', 'Cs': 'Cs_sv', 'Cu': 'Cu_pv', 'Dy': 'Dy_h', 'Er': 'Er_h', 'Eu': 'Eu', 'F': 'F', 'Fe': 'Fe_pv', 'Fr': 'Fr_sv', 'Ga': 'Ga_d', 'Gd': 'Gd', 'Ge': 'Ge_d', 'H': 'H', 'He': 'He', 'Hf': 'Hf_pv', 'Hg': 'Hg', 'Ho': 'Ho_h', 'I': 'I', 'In': 'In_d', 'Ir': 'Ir', 'K': 'K_sv', 'Kr': 'Kr', 'La': 'La', 'Li': 'Li_sv', 'Lu': 'Lu_3', 'Mg': 'Mg_pv', 'Mn': 'Mn_pv', 'Mo': 'Mo_pv', 'N': 'N', 'Na': 'Na_pv', 'Nb': 'Nb_pv', 'Nd': 'Nd_h', 'Ne': 'Ne', 'Ni': 'Ni_pv', 'Np': 'Np', 'O': 'O', 'Os': 'Os_pv', 'P': 'P', 'Pa': 'Pa', 'Pb': 'Pb_d', 'Pd': 'Pd', 'Pm': 'Pm_h', 'Po': 'Po_d', 'Pr': 'Pr_h', 'Pt': 'Pt', 'Pu': 'Pu', 'Ra': 'Ra_sv', 'Rb': 'Rb_sv', 'Re': 'Re_pv', 'Rh': 'Rh_pv', 'Rn': 'Rn', 'Ru': 'Ru_pv', 'S': 'S', 'Sb': 'Sb', 'Sc': 'Sc_sv', 'Se': 'Se', 'Si': 'Si', 'Sm': 'Sm_h', 'Sn': 'Sn_d', 'Sr': 'Sr_sv', 'Ta': 'Ta_pv', 'Tb': 'Tb_h', 'Tc': 'Tc_pv', 'Te': 'Te', 'Th': 'Th', 'Ti': 'Ti_pv', 'Tl': 'Tl_d', 'Tm': 'Tm_h', 'U': 'U', 'V': 'V_pv', 'W': 'W_sv', 'Xe': 'Xe_GW', 'Y': 'Y_sv', 'Yb': 'Yb_h', 'Zn': 'Zn', 'Zr': 'Zr_sv'}, 'POTCAR_FUNCTIONAL': 'PBE_64'}[source]

                                                                                                  -inherit_incar: tuple[str, ...] | bool = ('LPEAD', 'NGX', 'NGY', 'NGZ', 'SYMPREC', 'IMIX', 'LMAXMIX', 'KGAMMA', 'ISYM', 'NCORE', 'NPAR', 'NELMIN', 'IOPT', 'NBANDS', 'KPAR', 'AMIN', 'NELMDL', 'BMIX', 'AMIX_MAG', 'BMIX_MAG')[source]
                                                                                                  +inherit_incar: tuple[str, ...] | bool = ('LPEAD', 'NGX', 'NGY', 'NGZ', 'SYMPREC', 'IMIX', 'LMAXMIX', 'KGAMMA', 'ISYM', 'NCORE', 'NPAR', 'NELMIN', 'IOPT', 'NBANDS', 'KPAR', 'AMIN', 'NELMDL', 'BMIX', 'AMIX_MAG', 'BMIX_MAG')[source]
                                                                                                  -prev_incar: dict | str | None = None[source]
                                                                                                  +prev_incar: dict | str | None = None[source]
                                                                                                  -xc_functional: Literal['R2SCAN', 'PBE', 'PBE+U'] = 'PBE'[source]
                                                                                                  +xc_functional: Literal['R2SCAN', 'PBE', 'PBE+U'] = 'PBE'[source]

                                                                                                  +
                                                                                                  +
                                                                                                  +class NEBSet(structures: list[Structure], unset_encut: bool = False, parent_set='MPRelaxSet', **kwargs)[source]
                                                                                                  +

                                                                                                  Bases: VaspInputSet

                                                                                                  +

                                                                                                  Write NEB inputs.

                                                                                                  +

                                                                                                  Note that EDIFF is not on a per atom basis for this input set.

                                                                                                  +
                                                                                                  +
                                                                                                  Parameters:
                                                                                                  +
                                                                                                    +

                                                                                                  • structures – List of Structure objects.

                                                                                                    • +

                                                                                                  • unset_encut (bool) – Whether to unset ENCUT.

                                                                                                    • +

                                                                                                  • parent_set (str) – The parent input set to inherit from. Defaults to MPRelaxSet. This should be a string +name to support MSONable.

                                                                                                    • +

                                                                                                  • **kwargs – Other kwargs supported by VaspInputSet.

                                                                                                    • +
                                                                                                  +
                                                                                                  +
                                                                                                  +
                                                                                                  +
                                                                                                  +property poscar: Poscar[source]
                                                                                                  +

                                                                                                  Poscar for structure of first end point.

                                                                                                  +
                                                                                                  + +
                                                                                                  +
                                                                                                  +property poscars: list[Poscar][source]
                                                                                                  +

                                                                                                  List of Poscars.

                                                                                                  +
                                                                                                  + +
                                                                                                  +
                                                                                                  +write_input(output_dir: PathLike, make_dir_if_not_present: bool = True, write_cif: bool = False, write_path_cif: bool = False, write_endpoint_inputs: bool = False) → None[source]
                                                                                                  +

                                                                                                  NEB inputs has a special directory structure where inputs are in 00, +01, 02, ….

                                                                                                  +
                                                                                                  +
                                                                                                  Parameters:
                                                                                                  +
                                                                                                    +

                                                                                                  • output_dir (PathLike) – Directory to output the VASP input files

                                                                                                    • +

                                                                                                  • make_dir_if_not_present (bool) – Set to True if you want the +directory (and the whole path) to be created if it is not +present.

                                                                                                    • +

                                                                                                  • write_cif (bool) – If true, writes a CIF along with each POSCAR.

                                                                                                    • +

                                                                                                  • write_path_cif (bool) – If true, writes a CIF for each image.

                                                                                                    • +

                                                                                                  • write_endpoint_inputs (bool) – If true, writes input files for +running endpoint calculations.

                                                                                                    • +
                                                                                                  +
                                                                                                  +
                                                                                                  +
                                                                                                  + +
                                                                                                  +
                                                                                                  -VaspInputGenerator[source]
                                                                                                  +VaspInputGenerator[source]

                                                                                                  alias of VaspInputSet

                                                                                                  -class VaspInputSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]
                                                                                                  +class VaspInputSet(structure: Structure | None = <property object>, config_dict: dict = <factory>, files_to_transfer: dict = <factory>, user_incar_settings: dict = <factory>, user_kpoints_settings: dict = <factory>, user_potcar_settings: dict = <factory>, constrain_total_magmom: bool = False, sort_structure: bool = True, user_potcar_functional: UserPotcarFunctional = None, force_gamma: bool = False, reduce_structure: Literal['niggli', 'LLL'] | None = None, vdw: str | None = None, use_structure_charge: bool = False, standardize: bool = False, sym_prec: float = 0.1, international_monoclinic: bool = True, validate_magmom: bool = True, inherit_incar: bool | list[str] = False, auto_kspacing: bool = False, auto_ismear: bool = False, auto_ispin: bool = False, auto_lreal: bool = False, auto_metal_kpoints: bool = False, bandgap_tol: float = 0.0001, bandgap: float | None = None, prev_incar: str | dict | None = None, prev_kpoints: str | Kpoints | None = None, _valid_potcars: Sequence[str] | None = None)[source]

                                                                                                  Bases: InputGenerator, ABC

                                                                                                  Base class representing a set of VASP input parameters with a structure supplied as init parameters and initialized from a dict of settings. @@ -7398,7 +7479,7 @@

                                                                                                  Submodules
                                                                                                  -as_dict(verbosity: int = 2) → dict[source]
                                                                                                  +as_dict(verbosity: int = 2) → dict[source]
                                                                                                  Parameters:
                                                                                                  -auto_ispin: bool = False[source]
                                                                                                  +auto_ispin: bool = False[source]
                                                                                                  -auto_kspacing: bool = False[source]
                                                                                                  +auto_kspacing: bool = False[source]
                                                                                                  -auto_lreal: bool = False[source]
                                                                                                  +auto_lreal: bool = False[source]
                                                                                                  -auto_metal_kpoints: bool = False[source]
                                                                                                  +auto_metal_kpoints: bool = False[source]
                                                                                                  -bandgap: float | None = None[source]
                                                                                                  +bandgap: float | None = None[source]
                                                                                                  -bandgap_tol: float = 0.0001[source]
                                                                                                  +bandgap_tol: float = 0.0001[source]
                                                                                                  -calculate_ng(max_prime_factor: int = 7, must_inc_2: bool = True, custom_encut: float | None = None, custom_prec: str | None = None) → tuple[source]
                                                                                                  +calculate_ng(max_prime_factor: int = 7, must_inc_2: bool = True, custom_encut: float | None = None, custom_prec: str | None = None) → tuple[source]

                                                                                                  Calculate the NGX, NGY, and NGZ values using the information available in the INCAR and POTCAR This is meant to help with making initial guess for the FFT grid so we can interact with the Charge density API.

                                                                                                  @@ -7475,17 +7556,17 @@

                                                                                                  Submodules
                                                                                                  -config_dict: dict[source]
                                                                                                  +config_dict: dict[source]

                                                                                                  -constrain_total_magmom: bool = False[source]
                                                                                                  +constrain_total_magmom: bool = False[source]
                                                                                                  -estimate_nbands() → int[source]
                                                                                                  +estimate_nbands() → int[source]

                                                                                                  Estimate the number of bands that VASP will initialize a calculation with by default. Note that in practice this can depend on # of cores (if not set explicitly).

                                                                                                  @@ -7496,17 +7577,17 @@

                                                                                                  Submodules
                                                                                                  -files_to_transfer: dict[source]
                                                                                                  +files_to_transfer: dict[source]

                                                                                                  -force_gamma: bool = False[source]
                                                                                                  +force_gamma: bool = False[source]
                                                                                                  -static from_directory(directory: PathLike, optional_files: dict | None = None) → VaspInput[source]
                                                                                                  +static from_directory(directory: PathLike, optional_files: dict | None = None) → VaspInput[source]

                                                                                                  Load a set of VASP inputs from a directory.

                                                                                                  Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read unless optional_filenames is specified.

                                                                                                  @@ -7523,7 +7604,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_prev_calc(prev_calc_dir: PathLike, **kwargs) → Self[source]
                                                                                                  +classmethod from_prev_calc(prev_calc_dir: PathLike, **kwargs) → Self[source]

                                                                                                  Generate a set of VASP input files for static calculations from a directory of previous VASP run.

                                                                                                  @@ -7541,7 +7622,7 @@

                                                                                                  Submodules
                                                                                                  -get_input_set(structure: Structure | None = None, prev_dir: PathLike | None = None, potcar_spec: bool = False) → VaspInput[source]
                                                                                                  +get_input_set(structure: Structure | None = None, prev_dir: PathLike | None = None, potcar_spec: bool = False) → VaspInput[source]

                                                                                                  Get a VASP input set.

                                                                                                  Note, if both structure and prev_dir are set, then the structure specified will be preferred over the final structure from the last VASP run.

                                                                                                  @@ -7569,7 +7650,7 @@

                                                                                                  Submodules
                                                                                                  -get_vasp_input(structure: Structure | None = None) → Self[source]
                                                                                                  +get_vasp_input(structure: Structure | None = None) → Self[source]

                                                                                                  Get a VaspInput object.

                                                                                                  Returns:
                                                                                                  @@ -7580,35 +7661,35 @@

                                                                                                  Submodules
                                                                                                  -property incar: Incar[source]
                                                                                                  +property incar: Incar[source]

                                                                                                  The INCAR.

                                                                                                  -property incar_updates: dict[source]
                                                                                                  +property incar_updates: dict[source]

                                                                                                  Updates to the INCAR config for this calculation type.

                                                                                                  -inherit_incar: bool | list[str] = False[source]
                                                                                                  +inherit_incar: bool | list[str] = False[source]
                                                                                                  -international_monoclinic: bool = True[source]
                                                                                                  +international_monoclinic: bool = True[source]
                                                                                                  -property kpoints: Kpoints | None[source]
                                                                                                  +property kpoints: Kpoints | None[source]

                                                                                                  The KPOINTS file.

                                                                                                  -property kpoints_updates: dict[source]
                                                                                                  +property kpoints_updates: dict[source]

                                                                                                  Updates to the kpoints configuration for this calculation type.

                                                                                                  Note, these updates will be ignored if the user has set user_kpoint_settings.

                                                                                                  @@ -7627,13 +7708,13 @@

                                                                                                  Submodules
                                                                                                  -property nelect: float[source]
                                                                                                  +property nelect: float[source]

                                                                                                  The default number of electrons for a given structure.

                                                                                                  -override_from_prev_calc(prev_calc_dir: PathLike = '.') → Self[source]
                                                                                                  +override_from_prev_calc(prev_calc_dir: PathLike = '.') → Self[source]

                                                                                                  Update the input set to include settings from a previous calculation.

                                                                                                  Parameters:
                                                                                                  @@ -7654,102 +7735,102 @@

                                                                                                  Submodules
                                                                                                  -property poscar: Poscar[source]
                                                                                                  +property poscar: Poscar[source]

                                                                                                  Poscar.

                                                                                                  -property potcar: Potcar[source]
                                                                                                  +property potcar: Potcar[source]

                                                                                                  The input set’s POTCAR.

                                                                                                  -property potcar_functional: UserPotcarFunctional[source]
                                                                                                  +property potcar_functional: UserPotcarFunctional[source]

                                                                                                  The functional used for POTCAR generation.

                                                                                                  -property potcar_symbols: list[str][source]
                                                                                                  +property potcar_symbols: list[str][source]

                                                                                                  List of POTCAR symbols.

                                                                                                  -prev_incar: str | dict | None = None[source]
                                                                                                  +prev_incar: str | dict | None = None[source]
                                                                                                  -prev_kpoints: str | Kpoints | None = None[source]
                                                                                                  +prev_kpoints: str | Kpoints | None = None[source]
                                                                                                  -reduce_structure: Literal['niggli', 'LLL'] | None = None[source]
                                                                                                  +reduce_structure: Literal['niggli', 'LLL'] | None = None[source]
                                                                                                  -sort_structure: bool = True[source]
                                                                                                  +sort_structure: bool = True[source]
                                                                                                  -standardize: bool = False[source]
                                                                                                  +standardize: bool = False[source]
                                                                                                  -property structure: Structure | None[source]
                                                                                                  +property structure: Structure | None[source]

                                                                                                  Structure.

                                                                                                  -sym_prec: float = 0.1[source]
                                                                                                  +sym_prec: float = 0.1[source]
                                                                                                  -use_structure_charge: bool = False[source]
                                                                                                  +use_structure_charge: bool = False[source]
                                                                                                  -user_incar_settings: dict[source]
                                                                                                  +user_incar_settings: dict[source]
                                                                                                  -user_kpoints_settings: dict[source]
                                                                                                  +user_kpoints_settings: dict[source]
                                                                                                  -user_potcar_functional: UserPotcarFunctional = None[source]
                                                                                                  +user_potcar_functional: UserPotcarFunctional = None[source]
                                                                                                  -user_potcar_settings: dict[source]
                                                                                                  +user_potcar_settings: dict[source]
                                                                                                  -validate_magmom: bool = True[source]
                                                                                                  +validate_magmom: bool = True[source]
                                                                                                  -vdw: str | None = None[source]
                                                                                                  +vdw: str | None = None[source]
                                                                                                  -write_input(output_dir: str, make_dir_if_not_present: bool = True, include_cif: bool | str = False, potcar_spec: bool = False, zip_output: bool | str = False) → None[source]
                                                                                                  +write_input(output_dir: str, make_dir_if_not_present: bool = True, include_cif: bool | str = False, potcar_spec: bool = False, zip_output: bool | str = False) → None[source]

                                                                                                  Write a set of VASP input to a directory.

                                                                                                  Parameters:
                                                                                                  @@ -7776,13 +7857,13 @@

                                                                                                  Submodules
                                                                                                  -auto_kspacing(bandgap: float | None, bandgap_tol: float) → float[source]
                                                                                                  +auto_kspacing(bandgap: float | None, bandgap_tol: float) → float[source]

                                                                                                  Set kspacing based on the bandgap.

                                                                                                  -batch_write_input(structures: Sequence[Structure], vasp_input_set=<class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: PathLike = '.', make_dir_if_not_present: bool = True, subfolder: Callable | None = None, sanitize: bool = False, include_cif: bool = False, potcar_spec: bool = False, zip_output: bool = False, **kwargs)[source]
                                                                                                  +batch_write_input(structures: Sequence[Structure], vasp_input_set=<class 'pymatgen.io.vasp.sets.MPRelaxSet'>, output_dir: PathLike = '.', make_dir_if_not_present: bool = True, subfolder: Callable | None = None, sanitize: bool = False, include_cif: bool = False, potcar_spec: bool = False, zip_output: bool = False, **kwargs)[source]

                                                                                                  Batch write VASP input for a sequence of structures to output_dir, following the format output_dir/{group}/{formula}_{number}.

                                                                                                  @@ -7820,7 +7901,7 @@

                                                                                                  Submodules
                                                                                                  -get_structure_from_prev_run(vasprun: Vasprun, outcar: Outcar | None = None) → Structure[source]
                                                                                                  +get_structure_from_prev_run(vasprun: Vasprun, outcar: Outcar | None = None) → Structure[source]

                                                                                                  Process structure from previous run.

                                                                                                  Parameters:
                                                                                                  @@ -7844,7 +7925,7 @@

                                                                                                  Submodules
                                                                                                  -get_valid_magmom_struct(structure: Structure, inplace: bool = True, spin_mode: str = 'auto') → Structure[source]
                                                                                                  +get_valid_magmom_struct(structure: Structure, inplace: bool = True, spin_mode: str = 'auto') → Structure[source]

                                                                                                  Make sure that the structure has valid magmoms based on the kind of calculation.

                                                                                                  Fill in missing Magmom values.

                                                                                                  @@ -7871,7 +7952,7 @@

                                                                                                  Submodules
                                                                                                  -get_vasprun_outcar(path: PathLike, parse_dos: bool = True, parse_eigen: bool = True) → tuple[Vasprun, Outcar][source]
                                                                                                  +get_vasprun_outcar(path: PathLike, parse_dos: bool = True, parse_eigen: bool = True) → tuple[Vasprun, Outcar][source]

                                                                                                  Get a Vasprun and Outcar from a directory.

                                                                                                  Parameters:
                                                                                                  @@ -7889,7 +7970,7 @@

                                                                                                  Submodules
                                                                                                  -next_num_with_prime_factors(n: int, max_prime_factor: int, must_inc_2: bool = True) → int[source]
                                                                                                  +next_num_with_prime_factors(n: int, max_prime_factor: int, must_inc_2: bool = True) → int[source]

                                                                                                  Get the next number greater than or equal to n that only has the desired prime factors.

                                                                                                  Parameters:
                                                                                                  @@ -7910,13 +7991,13 @@

                                                                                                  Submodules
                                                                                                  -primes_less_than(max_val: int) → list[int][source]
                                                                                                  +primes_less_than(max_val: int) → list[int][source]

                                                                                                  Get the primes less than or equal to the max value.

                                                                                                  -standardize_structure(structure: Structure, sym_prec: float = 0.1, international_monoclinic: bool = True) → Structure[source]
                                                                                                  +standardize_structure(structure: Structure, sym_prec: float = 0.1, international_monoclinic: bool = True) → Structure[source]

                                                                                                  Get the symmetrically standardized structure.

                                                                                                  Parameters:
                                                                                                  diff --git a/docs/pymatgen.io.xtb.html b/docs/pymatgen.io.xtb.html index 2a067adf512..c061c8a51b7 100644 --- a/docs/pymatgen.io.xtb.html +++ b/docs/pymatgen.io.xtb.html @@ -1,25 +1,23 @@ + + - pymatgen.io.xtb package — pymatgen 2025.1.23 documentation + pymatgen.io.xtb package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                                  - 2025.1.23 -
                                                                                                  @@ -102,7 +97,7 @@

                                                                                                  Submodules
                                                                                                  -class CRESTInput(molecule: Molecule, working_dir: str = '.', coords_filename: str | None = 'crest_in.xyz', constraints: dict[str, list[int] | float] | None = None)[source]
                                                                                                  +class CRESTInput(molecule: Molecule, working_dir: str = '.', coords_filename: str | None = 'crest_in.xyz', constraints: dict[str, list[int] | float] | None = None)[source]

                                                                                                  Bases: MSONable

                                                                                                  An object representing CREST input files. Because CREST is controlled through command line flags and external @@ -122,7 +117,7 @@

                                                                                                  Submodules
                                                                                                  -static constrains_template(molecule, reference_fnm, constraints) → str[source]
                                                                                                  +static constrains_template(molecule, reference_fnm, constraints) → str[source]
                                                                                                  Parameters:
                                                                                                  @@ -155,7 +150,7 @@

                                                                                                  Submodules
                                                                                                  -class CRESTOutput(output_filename, path='.')[source]
                                                                                                  +class CRESTOutput(output_filename, path='.')[source]

                                                                                                  Bases: MSONable

                                                                                                  Parse CREST output files.

                                                                                                  Assumes runtype is iMTD-GC [default].

                                                                                                  diff --git a/docs/pymatgen.optimization.html b/docs/pymatgen.optimization.html index 226824607b2..dd40ee73029 100644 --- a/docs/pymatgen.optimization.html +++ b/docs/pymatgen.optimization.html @@ -1,25 +1,23 @@ + + - pymatgen.optimization package — pymatgen 2025.1.23 documentation + pymatgen.optimization package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                                  - 2025.1.23 -
                                                                                                  @@ -102,7 +97,7 @@

                                                                                                  Submodules
                                                                                                  -class LinearAssignment(costs: np.ndarray, epsilon: float = 1e-13)[source]
                                                                                                  +class LinearAssignment(costs: np.ndarray, epsilon: float = 1e-13)[source]

                                                                                                  Bases: object

                                                                                                  This class finds the solution to the Linear Assignment Problem. It finds a minimum cost matching between two sets, given a cost @@ -123,13 +118,13 @@

                                                                                                  Submodules
                                                                                                  -min_cost[source]
                                                                                                  +min_cost[source]

                                                                                                  The minimum cost of the matching.

                                                                                                  -solution[source]
                                                                                                  +solution[source]

                                                                                                  The matching of the rows to columns. i.e solution = [1, 2, 0] would match row 0 to column 1, row 1 to column 2 and row 2 to column 0. Total cost would be c[0, 1] + c[1, 2] + c[2, 0].

                                                                                                  @@ -142,7 +137,7 @@

                                                                                                  Submodules

                                                                                                  pymatgen.optimization.neighbors module

                                                                                                  -find_points_in_spheres(all_coords, center_coords, r, pbc, lattice, tol=1e-08, min_r=1.0)[source]
                                                                                                  +find_points_in_spheres(all_coords, center_coords, r, pbc, lattice, tol=1e-08, min_r=1.0)[source]

                                                                                                  For each point in center_coords, get all the neighboring points in all_coords that are within the cutoff radius r. All the coordinates should be Cartesian.

                                                                                                  diff --git a/docs/pymatgen.phonon.html b/docs/pymatgen.phonon.html index 3fde1428829..7af3a0546da 100644 --- a/docs/pymatgen.phonon.html +++ b/docs/pymatgen.phonon.html @@ -1,25 +1,23 @@ + + - pymatgen.phonon package — pymatgen 2025.1.23 documentation + pymatgen.phonon package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                                  - 2025.1.23 -
                                                                                                  @@ -270,7 +265,7 @@

                                                                                                  Submodules
                                                                                                  -class PhononBandStructure(qpoints: Sequence[Kpoint], frequencies: ArrayLike, lattice: Lattice, nac_frequencies: Sequence[Sequence] | None = None, eigendisplacements: ArrayLike = None, nac_eigendisplacements: Sequence[Sequence] | None = None, labels_dict: dict | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None)[source]
                                                                                                  +class PhononBandStructure(qpoints: Sequence[Kpoint], frequencies: ArrayLike, lattice: Lattice, nac_frequencies: Sequence[Sequence] | None = None, eigendisplacements: ArrayLike = None, nac_eigendisplacements: Sequence[Sequence] | None = None, labels_dict: dict | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None)[source]

                                                                                                  Bases: MSONable

                                                                                                  This is the most generic phonon band structure data possible it’s defined by a list of qpoints + frequencies for each of them. @@ -314,13 +309,13 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[str, Any][source]
                                                                                                  +as_dict() → dict[str, Any][source]

                                                                                                  MSONable dict.

                                                                                                  -asr_breaking(tol_eigendisplacements: float = 1e-05) → ndarray | None[source]
                                                                                                  +asr_breaking(tol_eigendisplacements: float = 1e-05) → ndarray | None[source]

                                                                                                  Get the breaking of the acoustic sum rule for the three acoustic modes, if Gamma is present. None otherwise. If eigendisplacements are available they are used to determine the acoustic @@ -332,7 +327,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation of PhononBandStructure.

                                                                                                  @@ -345,13 +340,13 @@

                                                                                                  Submodules
                                                                                                  -get_gamma_point() → Kpoint | None[source]
                                                                                                  +get_gamma_point() → Kpoint | None[source]

                                                                                                  Get the Gamma q-point as a Kpoint object (or None if not found).

                                                                                                  -get_nac_eigendisplacements_along_dir(direction) → ndarray | None[source]
                                                                                                  +get_nac_eigendisplacements_along_dir(direction) → ndarray | None[source]

                                                                                                  Get the nac_eigendisplacements for the given direction (not necessarily a versor). None if the direction is not present or nac_eigendisplacements has not been calculated.

                                                                                                  @@ -367,7 +362,7 @@

                                                                                                  Submodules
                                                                                                  -get_nac_frequencies_along_dir(direction: Sequence) → np.ndarray | None[source]
                                                                                                  +get_nac_frequencies_along_dir(direction: Sequence) → np.ndarray | None[source]

                                                                                                  Get the nac_frequencies for the given direction (not necessarily a versor). None if the direction is not present or nac_frequencies has not been calculated.

                                                                                                  @@ -383,13 +378,13 @@

                                                                                                  Submodules
                                                                                                  -property has_eigendisplacements: bool[source]
                                                                                                  +property has_eigendisplacements: bool[source]

                                                                                                  True if eigendisplacements are present.

                                                                                                  -has_imaginary_freq(tol: float = 0.01) → bool[source]
                                                                                                  +has_imaginary_freq(tol: float = 0.01) → bool[source]

                                                                                                  True if imaginary frequencies are present anywhere in the band structure. Always True if has_imaginary_gamma_freq is True.

                                                                                                  @@ -401,7 +396,7 @@

                                                                                                  Submodules
                                                                                                  -has_imaginary_gamma_freq(tol: float = 0.01) → bool[source]
                                                                                                  +has_imaginary_gamma_freq(tol: float = 0.01) → bool[source]

                                                                                                  Check if there are imaginary modes at the gamma point and all close points.

                                                                                                  Parameters:
                                                                                                  @@ -412,26 +407,26 @@

                                                                                                  Submodules
                                                                                                  -property has_nac: bool[source]
                                                                                                  +property has_nac: bool[source]

                                                                                                  True if nac_frequencies are present (i.e. the band structure has been calculated taking into account Born-charge-derived non-analytical corrections at Gamma).

                                                                                                  -max_freq() → tuple[Kpoint, float][source]
                                                                                                  +max_freq() → tuple[Kpoint, float][source]

                                                                                                  Get the q-point where the maximum frequency is reached and its value.

                                                                                                  -min_freq() → tuple[Kpoint, float][source]
                                                                                                  +min_freq() → tuple[Kpoint, float][source]

                                                                                                  Get the q-point where the minimum frequency is reached and its value.

                                                                                                  -width(with_imaginary: bool = False) → float[source]
                                                                                                  +width(with_imaginary: bool = False) → float[source]

                                                                                                  Get the difference between the maximum and minimum frequencies anywhere in the band structure, not necessarily at identical same q-points. If with_imaginary is False, only positive frequencies are considered.

                                                                                                  @@ -441,7 +436,7 @@

                                                                                                  Submodules
                                                                                                  -class PhononBandStructureSymmLine(qpoints: Sequence[Kpoint], frequencies: ArrayLike, lattice: Lattice, has_nac: bool = False, eigendisplacements: ArrayLike = None, labels_dict: dict | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None)[source]
                                                                                                  +class PhononBandStructureSymmLine(qpoints: Sequence[Kpoint], frequencies: ArrayLike, lattice: Lattice, has_nac: bool = False, eigendisplacements: ArrayLike = None, labels_dict: dict | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None)[source]

                                                                                                  Bases: PhononBandStructure

                                                                                                  Store phonon band structures along selected (symmetry) lines in the Brillouin zone. We call the different symmetry lines (ex: \Gamma to Z) “branches”.

                                                                                                  @@ -475,26 +470,26 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[source]
                                                                                                  +as_dict() → dict[source]

                                                                                                  Get MSONable dict.

                                                                                                  -as_phononwebsite() → dict[source]
                                                                                                  +as_phononwebsite() → dict[source]

                                                                                                  Return a dictionary with the phononwebsite format: https://henriquemiranda.github.io/phononwebsite.

                                                                                                  -band_reorder() → None[source]
                                                                                                  +band_reorder() → None[source]

                                                                                                  Re-order the eigenvalues according to the similarity of the eigenvectors.

                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -507,7 +502,7 @@

                                                                                                  Submodules
                                                                                                  -get_branch(index: int) → list[dict[str, str | int]][source]
                                                                                                  +get_branch(index: int) → list[dict[str, str | int]][source]

                                                                                                  Get in what branch(es) is the qpoint. There can be several branches.

                                                                                                  Parameters:
                                                                                                  @@ -529,7 +524,7 @@

                                                                                                  Submodules
                                                                                                  -get_equivalent_qpoints(index: int) → list[int][source]
                                                                                                  +get_equivalent_qpoints(index: int) → list[int][source]

                                                                                                  Get the list of qpoint indices equivalent (meaning they are the same frac coords) to the given one.

                                                                                                  @@ -549,7 +544,7 @@

                                                                                                  Submodules
                                                                                                  -write_phononwebsite(filename: str | PathLike) → None[source]
                                                                                                  +write_phononwebsite(filename: str | PathLike) → None[source]

                                                                                                  Write a JSON file for the phononwebsite: https://henriquemiranda.github.io/phononwebsite.

                                                                                                  @@ -558,19 +553,19 @@

                                                                                                  Submodules
                                                                                                  -eigenvectors_from_displacements(disp: ndarray, masses: ndarray) → ndarray[source]
                                                                                                  +eigenvectors_from_displacements(disp: ndarray, masses: ndarray) → ndarray[source]

                                                                                                  Calculate the eigenvectors from the atomic displacements.

                                                                                                  -estimate_band_connection(prev_eigvecs, eigvecs, prev_band_order) → list[int][source]
                                                                                                  +estimate_band_connection(prev_eigvecs, eigvecs, prev_band_order) → list[int][source]

                                                                                                  A function to order the phonon eigenvectors taken from phonopy.

                                                                                                  -get_reasonable_repetitions(n_atoms: int) → Tuple3Ints[source]
                                                                                                  +get_reasonable_repetitions(n_atoms: int) → Tuple3Ints[source]

                                                                                                  Choose the number of repetitions in a supercell according to the number of atoms in the system.

                                                                                                  @@ -581,12 +576,12 @@

                                                                                                  Submodules
                                                                                                  -class CompletePhononDos(structure: Structure, total_dos, ph_doses: dict)[source]
                                                                                                  +class CompletePhononDos(structure: Structure, total_dos, ph_doses: dict)[source]

                                                                                                  Bases: PhononDos

                                                                                                  This wrapper class defines a total dos, and also provides a list of PDos.

                                                                                                  -pdos[source]
                                                                                                  +pdos[source]

                                                                                                  Dict of partial densities of the form {Site:Densities}. Densities are a dict of {Orbital:Values} where Values are a list of floats. Site is a pymatgen.core.sites.Site object.

                                                                                                  @@ -608,19 +603,19 @@

                                                                                                  Submodules
                                                                                                  -as_dict()[source]
                                                                                                  +as_dict()[source]

                                                                                                  JSON-serializable dict representation of CompletePhononDos.

                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                                  Get CompleteDos object from dict representation.

                                                                                                  -get_element_dos() → dict[source]
                                                                                                  +get_element_dos() → dict[source]

                                                                                                  Get element projected Dos.

                                                                                                  Returns:
                                                                                                  @@ -634,7 +629,7 @@

                                                                                                  Submodules
                                                                                                  -get_site_dos(site) → PhononDos[source]
                                                                                                  +get_site_dos(site) → PhononDos[source]

                                                                                                  Get the Dos for a site.

                                                                                                  Parameters:
                                                                                                  @@ -653,7 +648,7 @@

                                                                                                  Submodules
                                                                                                  -class PhononDos(frequencies: Sequence, densities: Sequence)[source]
                                                                                                  +class PhononDos(frequencies: Sequence, densities: Sequence)[source]

                                                                                                  Bases: MSONable

                                                                                                  Basic DOS object. All other DOS objects are extended versions of this object.

                                                                                                  @@ -666,13 +661,13 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[source]
                                                                                                  +as_dict() → dict[source]

                                                                                                  JSON-serializable dict representation of PhononDos.

                                                                                                  -cv(temp: float | None = None, structure: Structure | None = None, **kwargs) → float[source]
                                                                                                  +cv(temp: float | None = None, structure: Structure | None = None, **kwargs) → float[source]

                                                                                                  Constant volume specific heat C_v at temperature T obtained from the integration of the DOS. Only positive frequencies will be used. Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number @@ -699,7 +694,7 @@

                                                                                                  Submodules
                                                                                                  -entropy(temp: float | None = None, structure: Structure | None = None, **kwargs) → float[source]
                                                                                                  +entropy(temp: float | None = None, structure: Structure | None = None, **kwargs) → float[source]

                                                                                                  Vibrational entropy at temperature T obtained from the integration of the DOS. Only positive frequencies will be used. Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number @@ -726,7 +721,7 @@

                                                                                                  Submodules
                                                                                                  -static fp_to_dict(fp: PhononDosFingerprint) → dict[source]
                                                                                                  +static fp_to_dict(fp: PhononDosFingerprint) → dict[source]

                                                                                                  Convert a fingerprint into a dictionary.

                                                                                                  Parameters:
                                                                                                  @@ -743,13 +738,13 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_dict(dct: dict[str, Sequence]) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict[str, Sequence]) → Self[source]

                                                                                                  Get PhononDos object from dict representation of PhononDos.

                                                                                                  -get_dos_fp(binning: bool = True, min_f: float | None = None, max_f: float | None = None, n_bins: int = 256, normalize: bool = True) → PhononDosFingerprint[source]
                                                                                                  +get_dos_fp(binning: bool = True, min_f: float | None = None, max_f: float | None = None, n_bins: int = 256, normalize: bool = True) → PhononDosFingerprint[source]

                                                                                                  Generate the DOS fingerprint.

                                                                                                  Parameters:
                                                                                                  @@ -777,7 +772,7 @@

                                                                                                  Submodules
                                                                                                  -static get_dos_fp_similarity(fp1: PhononDosFingerprint, fp2: PhononDosFingerprint, col: int = 1, pt: int | str = 'All', normalize: bool = False, metric: Literal['tanimoto', 'wasserstein', 'cosine-sim'] = 'tanimoto') → float[source]
                                                                                                  +static get_dos_fp_similarity(fp1: PhononDosFingerprint, fp2: PhononDosFingerprint, col: int = 1, pt: int | str = 'All', normalize: bool = False, metric: Literal['tanimoto', 'wasserstein', 'cosine-sim'] = 'tanimoto') → float[source]

                                                                                                  Calculate the similarity index between two fingerprints.

                                                                                                  Parameters:
                                                                                                  @@ -808,7 +803,7 @@

                                                                                                  Submodules
                                                                                                  -get_interpolated_value(frequency) → float[source]
                                                                                                  +get_interpolated_value(frequency) → float[source]

                                                                                                  Get interpolated density for a particular frequency.

                                                                                                  Parameters:
                                                                                                  @@ -819,7 +814,7 @@

                                                                                                  Submodules
                                                                                                  -get_last_peak(threshold: float = 0.05) → float[source]
                                                                                                  +get_last_peak(threshold: float = 0.05) → float[source]

                                                                                                  Find the last peak in the phonon DOS defined as the highest frequency with a DOS value at least threshold * height of the overall highest DOS peak. A peak is any local maximum of the DOS as a function of frequency. @@ -844,7 +839,7 @@

                                                                                                  Submodules
                                                                                                  -get_smeared_densities(sigma: float) → ndarray[source]
                                                                                                  +get_smeared_densities(sigma: float) → ndarray[source]

                                                                                                  Get the densities, but with a Gaussian smearing of std dev sigma applied.

                                                                                                  @@ -863,7 +858,7 @@

                                                                                                  Submodules
                                                                                                  -helmholtz_free_energy(temp: float | None = None, structure: Structure | None = None, **kwargs) → float[source]
                                                                                                  +helmholtz_free_energy(temp: float | None = None, structure: Structure | None = None, **kwargs) → float[source]

                                                                                                  Phonon contribution to the Helmholtz free energy at temperature T obtained from the integration of the DOS. Only positive frequencies will be used. Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number @@ -890,13 +885,13 @@

                                                                                                  Submodules
                                                                                                  -ind_zero_freq()[source]
                                                                                                  +ind_zero_freq()[source]

                                                                                                  Index of the first point for which the frequencies are >= 0.

                                                                                                  -internal_energy(temp: float | None = None, structure: Structure | None = None, **kwargs) → float[source]
                                                                                                  +internal_energy(temp: float | None = None, structure: Structure | None = None, **kwargs) → float[source]

                                                                                                  Phonon contribution to the internal energy at temperature T obtained from the integration of the DOS. Only positive frequencies will be used. Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number @@ -923,7 +918,7 @@

                                                                                                  Submodules
                                                                                                  -mae(other: PhononDos, two_sided: bool = True) → float[source]
                                                                                                  +mae(other: PhononDos, two_sided: bool = True) → float[source]

                                                                                                  Mean absolute error between two DOSs.

                                                                                                  Parameters:
                                                                                                  @@ -944,7 +939,7 @@

                                                                                                  Submodules
                                                                                                  -r2_score(other: PhononDos) → float[source]
                                                                                                  +r2_score(other: PhononDos) → float[source]

                                                                                                  R^2 score between two DOSs.

                                                                                                  Parameters:
                                                                                                  @@ -961,7 +956,7 @@

                                                                                                  Submodules
                                                                                                  -zero_point_energy(structure: Structure | None = None) → float[source]
                                                                                                  +zero_point_energy(structure: Structure | None = None) → float[source]

                                                                                                  Zero point energy of the system. Only positive frequencies will be used. Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number of Avogadro times the atoms in a unit cell. To compare with experimental data the result @@ -982,7 +977,7 @@

                                                                                                  Submodules
                                                                                                  -class PhononDosFingerprint(frequencies: NDArray, densities: NDArray, n_bins: int, bin_width: float)[source]
                                                                                                  +class PhononDosFingerprint(frequencies: NDArray, densities: NDArray, n_bins: int, bin_width: float)[source]

                                                                                                  Bases: NamedTuple

                                                                                                  Represents a Phonon Density of States (DOS) fingerprint.

                                                                                                  This named tuple is used to store information related to the Density of States (DOS) @@ -1000,25 +995,25 @@

                                                                                                  Submodules
                                                                                                  -bin_width: float[source]
                                                                                                  +bin_width: float[source]

                                                                                                  Alias for field number 3

                                                                                                  -densities: NDArray[source]
                                                                                                  +densities: NDArray[source]

                                                                                                  Alias for field number 1

                                                                                                  -frequencies: NDArray[source]
                                                                                                  +frequencies: NDArray[source]

                                                                                                  Alias for field number 0

                                                                                                  -n_bins: int[source]
                                                                                                  +n_bins: int[source]

                                                                                                  Alias for field number 2

                                                                                                  @@ -1030,7 +1025,7 @@

                                                                                                  Submodules
                                                                                                  -class GruneisenParameter(qpoints: ArrayLike, gruneisen: ArrayLike[ArrayLike], frequencies: ArrayLike[ArrayLike], multiplicities: Sequence | None = None, structure: Structure = None, lattice: Lattice = None)[source]
                                                                                                  +class GruneisenParameter(qpoints: ArrayLike, gruneisen: ArrayLike[ArrayLike], frequencies: ArrayLike[ArrayLike], multiplicities: Sequence | None = None, structure: Structure = None, lattice: Lattice = None)[source]

                                                                                                  Bases: MSONable

                                                                                                  Store the Gruneisen parameter for a single q-point on a regular grid.

                                                                                                  @@ -1048,14 +1043,14 @@

                                                                                                  Submodules
                                                                                                  -property acoustic_debye_temp: float[source]
                                                                                                  +property acoustic_debye_temp: float[source]

                                                                                                  Acoustic Debye temperature in K, i.e. the Debye temperature divided by n_sites**(1/3). Adapted from abipy.

                                                                                                  -average_gruneisen(t: float | None = None, squared: bool = True, limit_frequencies: Literal['debye', 'acoustic'] | None = None) → float[source]
                                                                                                  +average_gruneisen(t: float | None = None, squared: bool = True, limit_frequencies: Literal['debye', 'acoustic'] | None = None) → float[source]

                                                                                                  Calculate the average of the Gruneisen based on the values on the regular grid. If squared is True, the average will use the squared value of the Gruneisen and a squared root is performed on the final result. @@ -1081,13 +1076,13 @@

                                                                                                  Submodules
                                                                                                  -property debye_temp_limit: float[source]
                                                                                                  +property debye_temp_limit: float[source]

                                                                                                  Debye temperature in K. Adapted from apipy.

                                                                                                  -debye_temp_phonopy(freq_max_fit=None) → float[source]
                                                                                                  +debye_temp_phonopy(freq_max_fit=None) → float[source]

                                                                                                  Get Debye temperature in K as implemented in phonopy.

                                                                                                  Parameters:
                                                                                                  @@ -1102,19 +1097,19 @@

                                                                                                  Submodules
                                                                                                  -property phdos: PhononDos[source]
                                                                                                  +property phdos: PhononDos[source]

                                                                                                  The phonon DOS (re)constructed from the gruneisen.yaml file.

                                                                                                  -property tdos[source]
                                                                                                  +property tdos[source]

                                                                                                  The total DOS (re)constructed from the gruneisen.yaml file.

                                                                                                  -thermal_conductivity_slack(squared: bool = True, limit_frequencies: Literal['debye', 'acoustic'] | None = None, theta_d: float | None = None, t: float | None = None) → float[source]
                                                                                                  +thermal_conductivity_slack(squared: bool = True, limit_frequencies: Literal['debye', 'acoustic'] | None = None, theta_d: float | None = None, t: float | None = None) → float[source]

                                                                                                  Calculate the thermal conductivity at the acoustic Debye temperature with the Slack formula, using the average Gruneisen. Adapted from abipy.

                                                                                                  @@ -1143,7 +1138,7 @@

                                                                                                  Submodules
                                                                                                  -class GruneisenPhononBandStructure(qpoints: ArrayLike, frequencies: ArrayLike[ArrayLike], gruneisenparameters: ArrayLike, lattice: Lattice, eigendisplacements: ArrayLike[ArrayLike] = None, labels_dict: dict | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None)[source]
                                                                                                  +class GruneisenPhononBandStructure(qpoints: ArrayLike, frequencies: ArrayLike[ArrayLike], gruneisenparameters: ArrayLike, lattice: Lattice, eigendisplacements: ArrayLike[ArrayLike] = None, labels_dict: dict | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None)[source]

                                                                                                  Bases: PhononBandStructure

                                                                                                  This is the most generic phonon band structure data possible it’s defined by a list of qpoints + frequencies for each of them. @@ -1179,7 +1174,7 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[source]
                                                                                                  +as_dict() → dict[source]
                                                                                                  Returns:

                                                                                                  MSONable dict.

                                                                                                  @@ -1192,7 +1187,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -1210,7 +1205,7 @@

                                                                                                  Submodules
                                                                                                  -class GruneisenPhononBandStructureSymmLine(qpoints: ArrayLike, frequencies: ArrayLike[ArrayLike], gruneisenparameters: ArrayLike, lattice: Lattice, eigendisplacements: ArrayLike[ArrayLike] = None, labels_dict: dict | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None)[source]
                                                                                                  +class GruneisenPhononBandStructureSymmLine(qpoints: ArrayLike, frequencies: ArrayLike[ArrayLike], gruneisenparameters: ArrayLike, lattice: Lattice, eigendisplacements: ArrayLike[ArrayLike] = None, labels_dict: dict | None = None, coords_are_cartesian: bool = False, structure: Structure | None = None)[source]

                                                                                                  Bases: GruneisenPhononBandStructure, PhononBandStructureSymmLine

                                                                                                  Store a GruneisenPhononBandStructureSymmLine together with Grueneisen parameters for every frequency.

                                                                                                  @@ -1243,7 +1238,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -1265,7 +1260,7 @@

                                                                                                  Submodules
                                                                                                  -class IRDielectricTensor(oscillator_strength: ArrayLike, ph_freqs_gamma: ArrayLike, epsilon_infinity: ArrayLike, structure: Structure)[source]
                                                                                                  +class IRDielectricTensor(oscillator_strength: ArrayLike, ph_freqs_gamma: ArrayLike, epsilon_infinity: ArrayLike, structure: Structure)[source]

                                                                                                  Bases: MSONable

                                                                                                  Handle the Ionic Dielectric Tensor The implementation is adapted from Abipy @@ -1283,19 +1278,19 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[source]
                                                                                                  +as_dict() → dict[source]

                                                                                                  JSON-serializable dict representation of IRDielectricTensor.

                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict) → Self[source]

                                                                                                  Get IRDielectricTensor from dict representation.

                                                                                                  -get_ir_spectra(broad: list | float = 5e-05, emin: float = 0, emax: float | None = None, divs: int = 500) → tuple[source]
                                                                                                  +get_ir_spectra(broad: list | float = 5e-05, emin: float = 0, emax: float | None = None, divs: int = 500) → tuple[source]

                                                                                                  The IR spectra is obtained for the different directions.

                                                                                                  Parameters:
                                                                                                  @@ -1323,7 +1318,7 @@

                                                                                                  Submodules
                                                                                                  -get_plotter(components: Sequence = ('xx',), reim: str = 'reim', broad: list | float = 5e-05, emin: float = 0, emax: float | None = None, divs: int = 500, **kwargs) → SpectrumPlotter[source]
                                                                                                  +get_plotter(components: Sequence = ('xx',), reim: str = 'reim', broad: list | float = 5e-05, emin: float = 0, emax: float | None = None, divs: int = 500, **kwargs) → SpectrumPlotter[source]

                                                                                                  Return an instance of the Spectrum plotter containing the different requested components.

                                                                                                  Parameters:
                                                                                                  @@ -1343,7 +1338,7 @@

                                                                                                  Submodules
                                                                                                  -get_spectrum(component: Sequence | str, reim: str, broad: list | float = 5e-05, emin: float = 0, emax: float | None = None, divs: int = 500, label=None) → Spectrum[source]
                                                                                                  +get_spectrum(component: Sequence | str, reim: str, broad: list | float = 5e-05, emin: float = 0, emax: float | None = None, divs: int = 500, label=None) → Spectrum[source]

                                                                                                  component: either two indexes or a string like ‘xx’ to plot the (0,0) component reim: only “re” or “im” broad: a list of broadenings or a single broadening for the phonon peaks.

                                                                                                  @@ -1351,19 +1346,19 @@

                                                                                                  Submodules
                                                                                                  -property max_phfreq: float[source]
                                                                                                  +property max_phfreq: float[source]

                                                                                                  Maximum phonon frequency.

                                                                                                  -property nph_freqs: int[source]
                                                                                                  +property nph_freqs: int[source]

                                                                                                  Number of phonon frequencies.

                                                                                                  -plot(components: Sequence = ('xx',), reim: str = 'reim', show_phonon_frequencies: bool = True, xlim: float | None = None, ylim: float | None = None, **kwargs) → Axes[source]
                                                                                                  +plot(components: Sequence = ('xx',), reim: str = 'reim', show_phonon_frequencies: bool = True, xlim: float | None = None, ylim: float | None = None, **kwargs) → Axes[source]

                                                                                                  Helper function to generate the Spectrum plotter and directly plot the results.

                                                                                                  Parameters:
                                                                                                  @@ -1419,7 +1414,7 @@

                                                                                                  Submodules
                                                                                                  -write_json(filename: str | PathLike) → None[source]
                                                                                                  +write_json(filename: str | PathLike) → None[source]

                                                                                                  Save a JSON file with this data.

                                                                                                  @@ -1431,19 +1426,19 @@

                                                                                                  Submodules
                                                                                                  -class FreqUnits(factor: float, label: str)[source]
                                                                                                  +class FreqUnits(factor: float, label: str)[source]

                                                                                                  Bases: NamedTuple

                                                                                                  Conversion factor from THz to the required units and the label.

                                                                                                  Create new instance of FreqUnits(factor, label)

                                                                                                  -factor: float[source]
                                                                                                  +factor: float[source]

                                                                                                  Alias for field number 0

                                                                                                  -label: str[source]
                                                                                                  +label: str[source]

                                                                                                  Alias for field number 1

                                                                                                  @@ -1451,7 +1446,7 @@

                                                                                                  Submodules
                                                                                                  -class GruneisenPhononBSPlotter(bs: GruneisenPhononBandStructureSymmLine)[source]
                                                                                                  +class GruneisenPhononBSPlotter(bs: GruneisenPhononBandStructureSymmLine)[source]

                                                                                                  Bases: PhononBSPlotter

                                                                                                  Plot or get data to facilitate the plot of band structure objects.

                                                                                                  @@ -1461,7 +1456,7 @@

                                                                                                  Submodules
                                                                                                  -bs_plot_data() → dict[str, Any][source]
                                                                                                  +bs_plot_data() → dict[str, Any][source]

                                                                                                  Get the data nicely formatted for a plot.

                                                                                                  Returns:
                                                                                                  @@ -1481,7 +1476,7 @@

                                                                                                  Submodules
                                                                                                  -get_plot_gs(ylim: float | None = None, plot_ph_bs_with_gruneisen: bool = False, **kwargs) → Axes[source]
                                                                                                  +get_plot_gs(ylim: float | None = None, plot_ph_bs_with_gruneisen: bool = False, **kwargs) → Axes[source]

                                                                                                  Get a matplotlib object for the Gruneisen bandstructure plot.

                                                                                                  Parameters:
                                                                                                  @@ -1498,7 +1493,7 @@

                                                                                                  Submodules
                                                                                                  -plot_compare_gs(other_plotter: GruneisenPhononBSPlotter) → Axes[source]
                                                                                                  +plot_compare_gs(other_plotter: GruneisenPhononBSPlotter) → Axes[source]

                                                                                                  Plot two band structure for comparison. One is in red the other in blue. The two band structures need to be defined on the same symmetry lines! and the distance between symmetry lines is @@ -1522,7 +1517,7 @@

                                                                                                  Submodules
                                                                                                  -save_plot_gs(filename: str | PathLike, img_format: str = 'eps', ylim: float | None = None, plot_ph_bs_with_gruneisen: bool = False, **kwargs) → None[source]
                                                                                                  +save_plot_gs(filename: str | PathLike, img_format: str = 'eps', ylim: float | None = None, plot_ph_bs_with_gruneisen: bool = False, **kwargs) → None[source]

                                                                                                  Save matplotlib plot to a file.

                                                                                                  Parameters:
                                                                                                  @@ -1540,7 +1535,7 @@

                                                                                                  Submodules
                                                                                                  -show_gs(ylim: float | None = None, plot_ph_bs_with_gruneisen: bool = False, **kwargs) → None[source]
                                                                                                  +show_gs(ylim: float | None = None, plot_ph_bs_with_gruneisen: bool = False, **kwargs) → None[source]

                                                                                                  Show the plot using matplotlib.

                                                                                                  Parameters:
                                                                                                  @@ -1558,7 +1553,7 @@

                                                                                                  Submodules
                                                                                                  -class GruneisenPlotter(gruneisen: GruneisenParameter)[source]
                                                                                                  +class GruneisenPlotter(gruneisen: GruneisenParameter)[source]

                                                                                                  Bases: object

                                                                                                  Plot GruneisenParameter.

                                                                                                  Plot information from GruneisenParameter.

                                                                                                  @@ -1569,7 +1564,7 @@

                                                                                                  Submodules
                                                                                                  -get_plot(marker: str = 'o', markersize: float | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → Axes[source]
                                                                                                  +get_plot(marker: str = 'o', markersize: float | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → Axes[source]

                                                                                                  Will produce a plot.

                                                                                                  Parameters:
                                                                                                  @@ -1590,7 +1585,7 @@

                                                                                                  Submodules
                                                                                                  -save_plot(filename: str | PathLike, img_format: str = 'pdf', units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]
                                                                                                  +save_plot(filename: str | PathLike, img_format: str = 'pdf', units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]

                                                                                                  Will save the plot to a file.

                                                                                                  Parameters:
                                                                                                  @@ -1605,7 +1600,7 @@

                                                                                                  Submodules
                                                                                                  -show(units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]
                                                                                                  +show(units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]

                                                                                                  Will show the plot.

                                                                                                  Parameters:
                                                                                                  @@ -1618,7 +1613,7 @@

                                                                                                  Submodules
                                                                                                  -class PhononBSPlotter(bs: PhononBandStructureSymmLine, label: str | None = None)[source]
                                                                                                  +class PhononBSPlotter(bs: PhononBandStructureSymmLine, label: str | None = None)[source]

                                                                                                  Bases: object

                                                                                                  Plot or get data to facilitate the plot of band structure objects.

                                                                                                  @@ -1632,7 +1627,7 @@

                                                                                                  Submodules
                                                                                                  -bs_plot_data() → dict[str, Any][source]
                                                                                                  +bs_plot_data() → dict[str, Any][source]

                                                                                                  Get the data nicely formatted for a plot.

                                                                                                  Returns:
                                                                                                  @@ -1651,7 +1646,7 @@

                                                                                                  Submodules
                                                                                                  -get_plot(ylim: float | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', **kwargs) → Axes[source]
                                                                                                  +get_plot(ylim: float | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', **kwargs) → Axes[source]

                                                                                                  Get a matplotlib object for the bandstructure plot.

                                                                                                  Parameters:
                                                                                                  @@ -1668,7 +1663,7 @@

                                                                                                  Submodules
                                                                                                  -get_proj_plot(site_comb: str | list[list[int]] = 'element', ylim: tuple[None | float, None | float] | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', rgb_labels: tuple[None | str] | None = None) → Axes[source]
                                                                                                  +get_proj_plot(site_comb: str | list[list[int]] = 'element', ylim: tuple[None | float, None | float] | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', rgb_labels: tuple[None | str] | None = None) → Axes[source]

                                                                                                  Get a matplotlib object for the bandstructure plot projected along atomic sites.

                                                                                                  @@ -1691,7 +1686,7 @@

                                                                                                  Submodules
                                                                                                  -get_ticks() → dict[str, list][source]
                                                                                                  +get_ticks() → dict[str, list][source]

                                                                                                  Get all ticks and labels for a band structure plot.

                                                                                                  Returns:
                                                                                                  @@ -1706,19 +1701,19 @@

                                                                                                  Submodules
                                                                                                  -property n_bands: int[source]
                                                                                                  +property n_bands: int[source]

                                                                                                  Number of bands.

                                                                                                  -plot_brillouin() → None[source]
                                                                                                  +plot_brillouin() → None[source]

                                                                                                  Plot the Brillouin zone.

                                                                                                  -plot_compare(other_plotter: PhononBSPlotter | dict[str, PhononBSPlotter], units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', self_label: str = 'self', colors: Sequence[str] | None = None, legend_kwargs: dict | None = None, on_incompatible: Literal['raise', 'warn', 'ignore'] = 'raise', other_kwargs: dict | None = None, **kwargs) → Axes[source]
                                                                                                  +plot_compare(other_plotter: PhononBSPlotter | dict[str, PhononBSPlotter], units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', self_label: str = 'self', colors: Sequence[str] | None = None, legend_kwargs: dict | None = None, on_incompatible: Literal['raise', 'warn', 'ignore'] = 'raise', other_kwargs: dict | None = None, **kwargs) → Axes[source]

                                                                                                  Plot two band structure for comparison. self in blue, others in red, green, … The band structures need to be defined on the same symmetry lines! The distance between symmetry lines is determined by the band structure used to @@ -1751,7 +1746,7 @@

                                                                                                  Submodules
                                                                                                  -save_plot(filename: str | PathLike, ylim: float | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]
                                                                                                  +save_plot(filename: str | PathLike, ylim: float | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]

                                                                                                  Save matplotlib plot to a file.

                                                                                                  Parameters:
                                                                                                  @@ -1766,7 +1761,7 @@

                                                                                                  Submodules
                                                                                                  -show(ylim: float | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]
                                                                                                  +show(ylim: float | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]

                                                                                                  Show the plot using matplotlib.

                                                                                                  Parameters:
                                                                                                  @@ -1780,7 +1775,7 @@

                                                                                                  Submodules
                                                                                                  -show_proj(site_comb: str | list[list[int]] = 'element', ylim: tuple[None | float, None | float] | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', rgb_labels: tuple[str] | None = None) → None[source]
                                                                                                  +show_proj(site_comb: str | list[list[int]] = 'element', ylim: tuple[None | float, None | float] | None = None, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', rgb_labels: tuple[str] | None = None) → None[source]

                                                                                                  Show the projected plot using matplotlib.

                                                                                                  Parameters:
                                                                                                  @@ -1804,7 +1799,7 @@

                                                                                                  Submodules
                                                                                                  -class PhononDosPlotter(stack: bool = False, sigma: float | None = None)[source]
                                                                                                  +class PhononDosPlotter(stack: bool = False, sigma: float | None = None)[source]

                                                                                                  Bases: object

                                                                                                  Plot phonon DOSs. The interface is very flexible to accommodate the many different ways in which people want to view DOS. @@ -1828,7 +1823,7 @@

                                                                                                  Submodules
                                                                                                  -add_dos(label: str, dos: PhononDos, **kwargs: Any) → None[source]
                                                                                                  +add_dos(label: str, dos: PhononDos, **kwargs: Any) → None[source]

                                                                                                  Add a dos for plotting.

                                                                                                  Parameters:
                                                                                                  @@ -1843,7 +1838,7 @@

                                                                                                  Submodules
                                                                                                  -add_dos_dict(dos_dict: dict, key_sort_func=None) → None[source]
                                                                                                  +add_dos_dict(dos_dict: dict, key_sort_func=None) → None[source]

                                                                                                  Add a dictionary of doses, with an optional sorting function for the keys.

                                                                                                  @@ -1858,7 +1853,7 @@

                                                                                                  Submodules
                                                                                                  -get_dos_dict() → dict[source]
                                                                                                  +get_dos_dict() → dict[source]

                                                                                                  Get the added doses as a json-serializable dict. Note that if you have specified smearing for the DOS plot, the densities returned will be the smeared densities, not the original densities.

                                                                                                  @@ -1874,7 +1869,7 @@

                                                                                                  Submodules
                                                                                                  -get_plot(xlim: float | None = None, ylim: float | None = None, invert_axes: bool = False, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', legend: dict | None = None, ax: Axes | None = None) → Axes[source]
                                                                                                  +get_plot(xlim: float | None = None, ylim: float | None = None, invert_axes: bool = False, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz', legend: dict | None = None, ax: Axes | None = None) → Axes[source]

                                                                                                  Get a matplotlib plot showing the DOS.

                                                                                                  Parameters:
                                                                                                  @@ -1895,7 +1890,7 @@

                                                                                                  Submodules
                                                                                                  -save_plot(filename: str | PathLike, img_format: str = 'eps', xlim: float | None = None, ylim: float | None = None, invert_axes: bool = False, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]
                                                                                                  +save_plot(filename: str | PathLike, img_format: str = 'eps', xlim: float | None = None, ylim: float | None = None, invert_axes: bool = False, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]

                                                                                                  Save matplotlib plot to a file.

                                                                                                  Parameters:
                                                                                                  @@ -1915,7 +1910,7 @@

                                                                                                  Submodules
                                                                                                  -show(xlim: float | None = None, ylim: None = None, invert_axes: bool = False, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]
                                                                                                  +show(xlim: float | None = None, ylim: None = None, invert_axes: bool = False, units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1'] = 'thz') → None[source]

                                                                                                  Show the plot using matplotlib.

                                                                                                  Parameters:
                                                                                                  @@ -1935,7 +1930,7 @@

                                                                                                  Submodules
                                                                                                  -class ThermoPlotter(dos: PhononDos, structure: Structure = None)[source]
                                                                                                  +class ThermoPlotter(dos: PhononDos, structure: Structure = None)[source]

                                                                                                  Bases: object

                                                                                                  Plotter for thermodynamic properties obtained from phonon DOS. If the structure corresponding to the DOS, it will be used to extract the formula unit and provide @@ -1950,7 +1945,7 @@

                                                                                                  Submodules
                                                                                                  -plot_cv(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]
                                                                                                  +plot_cv(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]

                                                                                                  Plots the constant volume specific heat C_v in a temperature range.

                                                                                                  Parameters:
                                                                                                  @@ -2010,7 +2005,7 @@

                                                                                                  Submodules
                                                                                                  -plot_entropy(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]
                                                                                                  +plot_entropy(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]

                                                                                                  Plots the vibrational entrpy in a temperature range.

                                                                                                  Parameters:
                                                                                                  @@ -2070,7 +2065,7 @@

                                                                                                  Submodules
                                                                                                  -plot_helmholtz_free_energy(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]
                                                                                                  +plot_helmholtz_free_energy(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]

                                                                                                  Plots the vibrational contribution to the Helmoltz free energy in a temperature range.

                                                                                                  Parameters:
                                                                                                  @@ -2130,7 +2125,7 @@

                                                                                                  Submodules
                                                                                                  -plot_internal_energy(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]
                                                                                                  +plot_internal_energy(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]

                                                                                                  Plots the vibrational internal energy in a temperature range.

                                                                                                  Parameters:
                                                                                                  @@ -2190,7 +2185,7 @@

                                                                                                  Submodules
                                                                                                  -plot_thermodynamic_properties(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]
                                                                                                  +plot_thermodynamic_properties(tmin: float, tmax: float, ntemp: int, ylim: float | None = None, **kwargs) → Figure[source]

                                                                                                  Plots all the thermodynamic properties in a temperature range.

                                                                                                  Parameters:
                                                                                                  @@ -2252,7 +2247,7 @@

                                                                                                  Submodules
                                                                                                  -freq_units(units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1']) → FreqUnits[source]
                                                                                                  +freq_units(units: Literal['thz', 'ev', 'mev', 'ha', 'cm-1', 'cm^-1']) → FreqUnits[source]
                                                                                                  Parameters:

                                                                                                  units – str, accepted values: thz, ev, mev, ha, cm-1, cm^-1.

                                                                                                  @@ -2269,7 +2264,7 @@

                                                                                                  Submodules
                                                                                                  -class ThermalDisplacementMatrices(thermal_displacement_matrix_cart: ArrayLike[ArrayLike], structure: Structure, temperature: float | None, thermal_displacement_matrix_cif: ArrayLike[ArrayLike] = None)[source]
                                                                                                  +class ThermalDisplacementMatrices(thermal_displacement_matrix_cart: ArrayLike[ArrayLike], structure: Structure, temperature: float | None, thermal_displacement_matrix_cif: ArrayLike[ArrayLike] = None)[source]

                                                                                                  Bases: MSONable

                                                                                                  Handle thermal displacement matrices This class stores thermal displacement matrices in Ucart format.

                                                                                                  @@ -2294,7 +2289,7 @@

                                                                                                  Submodules
                                                                                                  -property B: ndarray[source]
                                                                                                  +property B: ndarray[source]

                                                                                                  Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.

                                                                                                  Returns:
                                                                                                  @@ -2308,7 +2303,7 @@

                                                                                                  Submodules
                                                                                                  -property U1U2U3: list[source]
                                                                                                  +property U1U2U3: list[source]

                                                                                                  Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.

                                                                                                  Returns:
                                                                                                  @@ -2322,7 +2317,7 @@

                                                                                                  Submodules
                                                                                                  -property Ucif: ndarray[source]
                                                                                                  +property Ucif: ndarray[source]

                                                                                                  Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.

                                                                                                  Returns:
                                                                                                  @@ -2336,7 +2331,7 @@

                                                                                                  Submodules
                                                                                                  -property Ustar: ndarray[source]
                                                                                                  +property Ustar: ndarray[source]

                                                                                                  Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.

                                                                                                  Returns:
                                                                                                  @@ -2350,7 +2345,7 @@

                                                                                                  Submodules
                                                                                                  -property beta: list[source]
                                                                                                  +property beta: list[source]

                                                                                                  Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.

                                                                                                  Returns:
                                                                                                  @@ -2364,7 +2359,7 @@

                                                                                                  Submodules
                                                                                                  -compute_directionality_quality_criterion(other: ThermalDisplacementMatrices) → list[dict[str, ArrayLike]][source]
                                                                                                  +compute_directionality_quality_criterion(other: ThermalDisplacementMatrices) → list[dict[str, ArrayLike]][source]

                                                                                                  Will compute directionality of prolate displacement ellipsoids as described in https://doi.org/10.1039/C9CE00794F with the earlier implementation: https://github.com/damMroz/Angle/.

                                                                                                  @@ -2393,7 +2388,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_Ucif(thermal_displacement_matrix_cif: ArrayLike[ArrayLike], structure: Structure, temperature: float | None = None) → Self[source]
                                                                                                  +classmethod from_Ucif(thermal_displacement_matrix_cif: ArrayLike[ArrayLike], structure: Structure, temperature: float | None = None) → Self[source]

                                                                                                  Starting from a numpy array, it will convert Ucif values into Ucart values and initialize the class.

                                                                                                  Parameters:
                                                                                                  @@ -2415,7 +2410,7 @@

                                                                                                  Submodules
                                                                                                  -static from_cif_P1(filename: str) → list[ThermalDisplacementMatrices][source]
                                                                                                  +static from_cif_P1(filename: str) → list[ThermalDisplacementMatrices][source]

                                                                                                  Reads a CIF with P1 symmetry including positions and ADPs. Currently, no check of symmetry is performed as CifParser methods cannot be easily reused.

                                                                                                  @@ -2430,7 +2425,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_structure_with_site_properties_Ucif(structure: Structure, temperature: float | None = None) → Self[source]
                                                                                                  +classmethod from_structure_with_site_properties_Ucif(structure: Structure, temperature: float | None = None) → Self[source]

                                                                                                  Will create this object with the help of a structure with site properties.

                                                                                                  Parameters:
                                                                                                  @@ -2448,7 +2443,7 @@

                                                                                                  Submodules
                                                                                                  -static get_full_matrix(thermal_displacement: ArrayLike[ArrayLike]) → np.ndarray[np.ndarray][source]
                                                                                                  +static get_full_matrix(thermal_displacement: ArrayLike[ArrayLike]) → np.ndarray[np.ndarray][source]

                                                                                                  Transfers the reduced matrix to the full matrix (order of reduced matrix U11, U22, U33, U23, U13, U12).

                                                                                                  Parameters:
                                                                                                  @@ -2462,7 +2457,7 @@

                                                                                                  Submodules
                                                                                                  -static get_reduced_matrix(thermal_displacement: ArrayLike[ArrayLike]) → np.ndarray[np.ndarray][source]
                                                                                                  +static get_reduced_matrix(thermal_displacement: ArrayLike[ArrayLike]) → np.ndarray[np.ndarray][source]

                                                                                                  Transfers the full matrix to reduced matrix (order of reduced matrix U11, U22, U33, U23, U13, U12).

                                                                                                  Parameters:
                                                                                                  @@ -2476,13 +2471,13 @@

                                                                                                  Submodules
                                                                                                  -property ratio_prolate: ndarray[source]
                                                                                                  +property ratio_prolate: ndarray[source]

                                                                                                  This will compute ratio between largest and smallest eigenvalue of Ucart.

                                                                                                  -to_structure_with_site_properties_Ucif() → Structure[source]
                                                                                                  +to_structure_with_site_properties_Ucif() → Structure[source]

                                                                                                  Transfers this object into a structure with site properties (Ucif). This is useful for sorting the atoms in the structure including site properties. e.g. with code like this: @@ -2500,7 +2495,7 @@

                                                                                                  Submodules
                                                                                                  -visualize_directionality_quality_criterion(other: ThermalDisplacementMatrices, filename: str | PathLike = 'visualization.vesta', which_structure: Literal[0, 1] = 0) → None[source]
                                                                                                  +visualize_directionality_quality_criterion(other: ThermalDisplacementMatrices, filename: str | PathLike = 'visualization.vesta', which_structure: Literal[0, 1] = 0) → None[source]

                                                                                                  Will create a VESTA file for visualization of the directionality criterion.

                                                                                                  Parameters:
                                                                                                  @@ -2516,7 +2511,7 @@

                                                                                                  Submodules
                                                                                                  -write_cif(filename: str) → None[source]
                                                                                                  +write_cif(filename: str) → None[source]

                                                                                                  Write a CIF including thermal displacements.

                                                                                                  Parameters:
                                                                                                  diff --git a/docs/pymatgen.symmetry.html b/docs/pymatgen.symmetry.html index e11b18a71ee..1dd1f441b99 100644 --- a/docs/pymatgen.symmetry.html +++ b/docs/pymatgen.symmetry.html @@ -1,25 +1,23 @@ + + - pymatgen.symmetry package — pymatgen 2025.1.23 documentation + pymatgen.symmetry package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                                  - 2025.1.23 -
                                                                                                  @@ -297,7 +292,7 @@

                                                                                                  Submodules
                                                                                                  -class PointGroupAnalyzer(mol: Molecule, tolerance: float = 0.3, eigen_tolerance: float = 0.01, matrix_tolerance: float = 0.1)[source]
                                                                                                  +class PointGroupAnalyzer(mol: Molecule, tolerance: float = 0.3, eigen_tolerance: float = 0.01, matrix_tolerance: float = 0.1)[source]

                                                                                                  Bases: object

                                                                                                  A class to analyze the point group of a molecule.

                                                                                                  The general outline of the algorithm is as follows:

                                                                                                  @@ -340,7 +335,7 @@

                                                                                                  Submodules
                                                                                                  -get_equivalent_atoms()[source]
                                                                                                  +get_equivalent_atoms()[source]

                                                                                                  Get sets of equivalent atoms with symmetry operations.

                                                                                                  Returns:
                                                                                                  @@ -363,13 +358,13 @@

                                                                                                  Submodules
                                                                                                  -get_pointgroup() → PointGroupOperations[source]
                                                                                                  +get_pointgroup() → PointGroupOperations[source]

                                                                                                  Get a PointGroup object for the molecule.

                                                                                                  -get_rotational_symmetry_number() → int[source]
                                                                                                  +get_rotational_symmetry_number() → int[source]

                                                                                                  Get rotational symmetry number.

                                                                                                  Returns:
                                                                                                  @@ -383,7 +378,7 @@

                                                                                                  Submodules
                                                                                                  -get_symmetry_operations() → Sequence[SymmOp][source]
                                                                                                  +get_symmetry_operations() → Sequence[SymmOp][source]

                                                                                                  Get symmetry operations.

                                                                                                  Returns:
                                                                                                  @@ -397,12 +392,12 @@

                                                                                                  Submodules
                                                                                                  -inversion_op = SymmOp(self.affine_matrix=array([[-1., -0., -0.,  0.],        [-0., -1., -0.,  0.],        [-0., -0., -1.,  0.],        [-0., -0., -0.,  1.]]))[source]
                                                                                                  +inversion_op = SymmOp(self.affine_matrix=array([[-1., -0., -0.,  0.],        [-0., -1., -0.,  0.],        [-0., -0., -1.,  0.],        [-0., -0., -0.,  1.]]))[source]

                                                                                                  -is_valid_op(symm_op: SymmOp) → bool[source]
                                                                                                  +is_valid_op(symm_op: SymmOp) → bool[source]

                                                                                                  Check if a particular symmetry operation is a valid symmetry operation for a molecule, i.e., the operation maps all atoms to another equivalent atom.

                                                                                                  @@ -420,7 +415,7 @@

                                                                                                  Submodules
                                                                                                  -symmetrize_molecule() → dict[source]
                                                                                                  +symmetrize_molecule() → dict[source]

                                                                                                  Get a symmetrized molecule.

                                                                                                  The equivalent atoms obtained via get_equivalent_atoms() @@ -455,12 +450,12 @@

                                                                                                  Submodules
                                                                                                  -class PointGroupOperations(sch_symbol: str, operations: Sequence[SymmOp], tol: float = 0.1)[source]
                                                                                                  +class PointGroupOperations(sch_symbol: str, operations: Sequence[SymmOp], tol: float = 0.1)[source]

                                                                                                  Bases: list

                                                                                                  Represents a point group, which is a sequence of symmetry operations.

                                                                                                  -sch_symbol[source]
                                                                                                  +sch_symbol[source]

                                                                                                  Schoenflies symbol of the point group.

                                                                                                  Type:
                                                                                                  @@ -485,7 +480,7 @@

                                                                                                  Submodules
                                                                                                  -class SpacegroupAnalyzer(structure: Structure, symprec: float | None = 0.01, angle_tolerance: float = 5)[source]
                                                                                                  +class SpacegroupAnalyzer(structure: Structure, symprec: float | None = 0.01, angle_tolerance: float = 5)[source]

                                                                                                  Bases: object

                                                                                                  Takes a pymatgen Structure object and a symprec.

                                                                                                  Uses spglib to perform various symmetry finding operations.

                                                                                                  @@ -506,7 +501,7 @@

                                                                                                  Submodules
                                                                                                  -find_primitive(keep_site_properties: bool = False) → Structure[source]
                                                                                                  +find_primitive(keep_site_properties: bool = False) → Structure[source]

                                                                                                  Find a primitive version of the unit cell.

                                                                                                  Parameters:
                                                                                                  @@ -529,7 +524,7 @@

                                                                                                  Submodules
                                                                                                  -get_conventional_standard_structure(international_monoclinic: bool = True, keep_site_properties: bool = False) → Structure[source]
                                                                                                  +get_conventional_standard_structure(international_monoclinic: bool = True, keep_site_properties: bool = False) → Structure[source]

                                                                                                  Get a structure with a conventional cell according to certain standards. The standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure calculations: Challenges and tools. Computational @@ -560,7 +555,7 @@

                                                                                                  Submodules
                                                                                                  -get_conventional_to_primitive_transformation_matrix(international_monoclinic: bool = True) → NDArray[source]
                                                                                                  +get_conventional_to_primitive_transformation_matrix(international_monoclinic: bool = True) → NDArray[source]

                                                                                                  Get the transformation matrix to transform a conventional unit cell to a primitive cell according to certain standards the standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure @@ -579,7 +574,7 @@

                                                                                                  Submodules
                                                                                                  -get_crystal_system() → CrystalSystem[source]
                                                                                                  +get_crystal_system() → CrystalSystem[source]

                                                                                                  Get the crystal system for the structure, e.g. (triclinic, orthorhombic, cubic, etc.).

                                                                                                  @@ -597,7 +592,7 @@

                                                                                                  Submodules
                                                                                                  -get_hall() → str[source]
                                                                                                  +get_hall() → str[source]

                                                                                                  Get Hall symbol for structure.

                                                                                                  Returns:
                                                                                                  @@ -611,7 +606,7 @@

                                                                                                  Submodules
                                                                                                  -get_ir_reciprocal_mesh(mesh: tuple[int, int, int] = (10, 10, 10), is_shift: tuple[float, float, float] = (0, 0, 0)) → list[tuple[Kpoint, float]][source]
                                                                                                  +get_ir_reciprocal_mesh(mesh: tuple[int, int, int] = (10, 10, 10), is_shift: tuple[float, float, float] = (0, 0, 0)) → list[tuple[Kpoint, float]][source]

                                                                                                  k-point mesh of the Brillouin zone generated taken into account symmetry. The method returns the irreducible kpoints of the mesh and their weights.

                                                                                                  @@ -635,7 +630,7 @@

                                                                                                  Submodules
                                                                                                  -get_ir_reciprocal_mesh_map(mesh: tuple[int, int, int] = (10, 10, 10), is_shift: tuple[float, float, float] = (0, 0, 0)) → tuple[NDArray, NDArray][source]
                                                                                                  +get_ir_reciprocal_mesh_map(mesh: tuple[int, int, int] = (10, 10, 10), is_shift: tuple[float, float, float] = (0, 0, 0)) → tuple[NDArray, NDArray][source]

                                                                                                  Same as ‘get_ir_reciprocal_mesh’ but the full grid together with the mapping that maps a reducible to an irreducible kpoint is returned.

                                                                                                  @@ -659,7 +654,7 @@

                                                                                                  Submodules
                                                                                                  -get_kpoint_weights(kpoints: Sequence[Kpoint], atol: float = 1e-05) → list[float][source]
                                                                                                  +get_kpoint_weights(kpoints: Sequence[Kpoint], atol: float = 1e-05) → list[float][source]

                                                                                                  Calculate the weights for a list of kpoints.

                                                                                                  Parameters:
                                                                                                  @@ -678,7 +673,7 @@

                                                                                                  Submodules
                                                                                                  -get_lattice_type() → LatticeType[source]
                                                                                                  +get_lattice_type() → LatticeType[source]

                                                                                                  Get the lattice for the structure, e.g. (triclinic, orthorhombic, cubic, etc.).This is the same as the crystal system with the exception of the hexagonal/rhombohedral lattice.

                                                                                                  @@ -697,7 +692,7 @@

                                                                                                  Submodules
                                                                                                  -get_point_group_operations(cartesian: bool = False) → list[SymmOp][source]
                                                                                                  +get_point_group_operations(cartesian: bool = False) → list[SymmOp][source]

                                                                                                  Return symmetry operations as a list of SymmOp objects. By default returns fractional coord symm ops. But Cartesian can be returned too.

                                                                                                  @@ -716,7 +711,7 @@

                                                                                                  Submodules
                                                                                                  -get_point_group_symbol() → str[source]
                                                                                                  +get_point_group_symbol() → str[source]

                                                                                                  Get the point group associated with the structure.

                                                                                                  Returns:
                                                                                                  @@ -730,7 +725,7 @@

                                                                                                  Submodules
                                                                                                  -get_primitive_standard_structure(international_monoclinic: bool = True, keep_site_properties: bool = False) → Structure[source]
                                                                                                  +get_primitive_standard_structure(international_monoclinic: bool = True, keep_site_properties: bool = False) → Structure[source]

                                                                                                  Get a structure with a primitive cell according to certain standards. The standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure calculations: Challenges and tools. Computational @@ -758,7 +753,7 @@

                                                                                                  Submodules
                                                                                                  -get_refined_structure(keep_site_properties: bool = False) → Structure[source]
                                                                                                  +get_refined_structure(keep_site_properties: bool = False) → Structure[source]

                                                                                                  Get the refined structure based on detected symmetry. The refined structure is a conventional cell setting with atoms moved to the expected symmetry positions.

                                                                                                  @@ -780,7 +775,7 @@

                                                                                                  Submodules
                                                                                                  -get_space_group_number() → int[source]
                                                                                                  +get_space_group_number() → int[source]

                                                                                                  Get the international spacegroup number (e.g., 62) for structure.

                                                                                                  Returns:
                                                                                                  @@ -794,7 +789,7 @@

                                                                                                  Submodules
                                                                                                  -get_space_group_operations() → SpacegroupOperations[source]
                                                                                                  +get_space_group_operations() → SpacegroupOperations[source]

                                                                                                  Get the SpacegroupOperations for the Structure.

                                                                                                  Returns:
                                                                                                  @@ -805,7 +800,7 @@

                                                                                                  Submodules
                                                                                                  -get_space_group_symbol() → str[source]
                                                                                                  +get_space_group_symbol() → str[source]

                                                                                                  Get the spacegroup symbol (e.g., Pnma) for structure.

                                                                                                  Returns:
                                                                                                  @@ -819,7 +814,7 @@

                                                                                                  Submodules
                                                                                                  -get_symmetrized_structure() → SymmetrizedStructure[source]
                                                                                                  +get_symmetrized_structure() → SymmetrizedStructure[source]

                                                                                                  Get a symmetrized structure. A symmetrized structure is one where the sites have been grouped into symmetrically equivalent groups.

                                                                                                  @@ -831,7 +826,7 @@

                                                                                                  Submodules
                                                                                                  -get_symmetry_dataset() → SpglibDataset[source]
                                                                                                  +get_symmetry_dataset() → SpglibDataset[source]

                                                                                                  Get the symmetry dataset as a SpglibDataset.

                                                                                                  Returns:
                                                                                                  @@ -860,7 +855,7 @@

                                                                                                  Submodules
                                                                                                  -get_symmetry_operations(cartesian: bool = False) → list[SymmOp][source]
                                                                                                  +get_symmetry_operations(cartesian: bool = False) → list[SymmOp][source]

                                                                                                  Return symmetry operations as a list of SymmOp objects. By default returns fractional coord sym_ops. But Cartesian can be returned too.

                                                                                                  @@ -875,7 +870,7 @@

                                                                                                  Submodules
                                                                                                  -is_laue() → bool[source]
                                                                                                  +is_laue() → bool[source]

                                                                                                  Check if the point group of the structure has Laue symmetry (centrosymmetry).

                                                                                                  @@ -883,7 +878,7 @@

                                                                                                  Submodules
                                                                                                  -class SpacegroupOperations(int_symbol: str, int_number: int, symmops: Sequence[SymmOp])[source]
                                                                                                  +class SpacegroupOperations(int_symbol: str, int_number: int, symmops: Sequence[SymmOp])[source]

                                                                                                  Bases: list

                                                                                                  Represents a space group, which is a collection of symmetry operations.

                                                                                                  @@ -898,7 +893,7 @@

                                                                                                  Submodules
                                                                                                  -are_symmetrically_equivalent(sites1: set[PeriodicSite], sites2: set[PeriodicSite], symm_prec: float = 0.001) → bool[source]
                                                                                                  +are_symmetrically_equivalent(sites1: set[PeriodicSite], sites2: set[PeriodicSite], symm_prec: float = 0.001) → bool[source]

                                                                                                  Given two sets of PeriodicSites, test if they are actually symmetrically equivalent under this space group. Useful, for example, if you want to test if selecting atoms 1 and 2 out of a set of 4 atoms are symmetrically the same as @@ -927,7 +922,7 @@

                                                                                                  Submodules
                                                                                                  -exception SymmetryUndeterminedError[source]
                                                                                                  +exception SymmetryUndeterminedError[source]

                                                                                                  Bases: ValueError

                                                                                                  An Exception for when symmetry cannot be determined. This might happen when, for example, atoms are very close together.

                                                                                                  @@ -935,7 +930,7 @@

                                                                                                  Submodules
                                                                                                  -cluster_sites(mol: Molecule, tol: float, give_only_index: bool = False) → tuple[Site | None, dict][source]
                                                                                                  +cluster_sites(mol: Molecule, tol: float, give_only_index: bool = False) → tuple[Site | None, dict][source]

                                                                                                  Cluster sites based on distance and species type.

                                                                                                  Parameters:
                                                                                                  @@ -962,7 +957,7 @@

                                                                                                  Submodules
                                                                                                  -generate_full_symmops(symmops: Sequence[SymmOp], tol: float) → Sequence[SymmOp][source]
                                                                                                  +generate_full_symmops(symmops: Sequence[SymmOp], tol: float) → Sequence[SymmOp][source]

                                                                                                  Recursive algorithm to permute through all possible combinations of the initially supplied symmetry operations to arrive at a complete set of operations mapping a single atom to all other equivalent atoms in the point group. This assumes that the @@ -985,7 +980,7 @@

                                                                                                  Submodules
                                                                                                  -iterative_symmetrize(mol: Molecule, max_n: int = 10, tolerance: float = 0.3, epsilon: float = 0.01) → dict[Literal['sym_mol', 'eq_sets', 'sym_ops'], Molecule | dict][source]
                                                                                                  +iterative_symmetrize(mol: Molecule, max_n: int = 10, tolerance: float = 0.3, epsilon: float = 0.01) → dict[Literal['sym_mol', 'eq_sets', 'sym_ops'], Molecule | dict][source]

                                                                                                  Get a symmetrized molecule.

                                                                                                  The equivalent atoms obtained via PointGroupAnalyzer.get_equivalent_atoms are rotated, mirrored… unto one position. @@ -1028,7 +1023,7 @@

                                                                                                  Submodules
                                                                                                  -class HighSymmKpath(structure, has_magmoms=False, magmom_axis=None, path_type='setyawan_curtarolo', symprec=0.01, angle_tolerance=5, atol=1e-05)[source]
                                                                                                  +class HighSymmKpath(structure, has_magmoms=False, magmom_axis=None, path_type='setyawan_curtarolo', symprec=0.01, angle_tolerance=5, atol=1e-05)[source]

                                                                                                  Bases: KPathBase

                                                                                                  This class generates path along high symmetry lines in the Brillouin zone according to different conventions. @@ -1073,7 +1068,7 @@

                                                                                                  Submodules
                                                                                                  -property equiv_labels[source]
                                                                                                  +property equiv_labels[source]

                                                                                                  The correspondence between the kpoint symbols in the Latimer and Munro convention, Setyawan and Curtarolo, and Hinuma conventions respectively. Only generated when path_type = ‘all’.

                                                                                                  @@ -1081,7 +1076,7 @@

                                                                                                  Submodules
                                                                                                  -static get_continuous_path(bandstructure)[source]
                                                                                                  +static get_continuous_path(bandstructure)[source]

                                                                                                  Obtain a continuous version of an inputted path using graph theory. This routine will attempt to add connections between nodes of odd-degree to ensure a Eulerian path can be formed. Initial @@ -1103,14 +1098,14 @@

                                                                                                  Submodules
                                                                                                  -property label_index[source]
                                                                                                  +property label_index[source]

                                                                                                  The correspondence between numbers and kpoint symbols for the combined kpath generated when path_type = ‘all’. None otherwise.

                                                                                                  -property path_lengths[source]
                                                                                                  +property path_lengths[source]

                                                                                                  List of lengths of the Latimer and Munro, Setyawan and Curtarolo, and Hinuma conventions in the combined HighSymmKpath object when path_type = ‘all’ respectively. None otherwise.

                                                                                                  @@ -1118,7 +1113,7 @@

                                                                                                  Submodules
                                                                                                  -property path_type[source]
                                                                                                  +property path_type[source]

                                                                                                  The type of kpath chosen.

                                                                                                  @@ -1132,12 +1127,12 @@

                                                                                                  Submodules
                                                                                                  -class PointGroup(**kwargs)[source]
                                                                                                  +class PointGroup(**kwargs)[source]

                                                                                                  Bases: SymmetryGroup

                                                                                                  A Point Group, with generators and symmetry operations.

                                                                                                  -symbol[source]
                                                                                                  +symbol[source]

                                                                                                  Full International or Hermann-Mauguin Symbol.

                                                                                                  Type:
                                                                                                  @@ -1148,7 +1143,7 @@

                                                                                                  Submodules
                                                                                                  -generators[source]
                                                                                                  +generators[source]

                                                                                                  List of generator matrices. Note that 3x3 matrices are used for Point Groups.

                                                                                                  Type:
                                                                                                  @@ -1159,7 +1154,7 @@

                                                                                                  Submodules
                                                                                                  -symmetry_ops[source]
                                                                                                  +symmetry_ops[source]

                                                                                                  Full set of symmetry operations as matrices.

                                                                                                  Type:
                                                                                                  @@ -1181,7 +1176,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_space_group(sg_symbol: str) → PointGroup[source]
                                                                                                  +classmethod from_space_group(sg_symbol: str) → PointGroup[source]

                                                                                                  Instantiate one of the 32 crystal classes from a space group symbol in Hermann Mauguin notation (int symbol or full symbol). Please note that the axes of space group and crystal class may be different.

                                                                                                  @@ -1200,7 +1195,7 @@

                                                                                                  Submodules
                                                                                                  -get_orbit(p: ArrayLike, tol: float = 1e-05) → list[np.ndarray][source]
                                                                                                  +get_orbit(p: ArrayLike, tol: float = 1e-05) → list[np.ndarray][source]

                                                                                                  Get the orbit for a point.

                                                                                                  Parameters:
                                                                                                  @@ -1222,7 +1217,7 @@

                                                                                                  Submodules
                                                                                                  -is_subgroup(supergroup: PointGroup) → bool[source]
                                                                                                  +is_subgroup(supergroup: PointGroup) → bool[source]
                                                                                                  True if this group is a subgroup of the supplied group.

                                                                                                  Modification of SymmetryGroup method with a few more constraints.

                                                                                                  @@ -1242,7 +1237,7 @@

                                                                                                  Submodules
                                                                                                  -is_supergroup(subgroup: PointGroup) → bool[source]
                                                                                                  +is_supergroup(subgroup: PointGroup) → bool[source]
                                                                                                  True if this group is a subgroup of the supplied group.

                                                                                                  Modification of SymmetryGroup method with a few more constraints.

                                                                                                  @@ -1262,7 +1257,7 @@

                                                                                                  Submodules
                                                                                                  -property symmetry_ops: set[SymmOp][source]
                                                                                                  +property symmetry_ops: set[SymmOp][source]

                                                                                                  Returns: List of symmetry operations associated with the group.

                                                                                                  @@ -1271,12 +1266,12 @@

                                                                                                  Submodules
                                                                                                  -class SpaceGroup(**kwargs)[source]
                                                                                                  +class SpaceGroup(**kwargs)[source]

                                                                                                  Bases: SymmetryGroup

                                                                                                  A SpaceGroup.

                                                                                                  -symbol[source]
                                                                                                  +symbol[source]

                                                                                                  Full International or Hermann-Mauguin Symbol.

                                                                                                  Type:
                                                                                                  @@ -1287,7 +1282,7 @@

                                                                                                  Submodules
                                                                                                  -int_number[source]
                                                                                                  +int_number[source]

                                                                                                  International number.

                                                                                                  Type:
                                                                                                  @@ -1298,7 +1293,7 @@

                                                                                                  Submodules
                                                                                                  -generators[source]
                                                                                                  +generators[source]

                                                                                                  List of generator matrices. Note that 4x4 matrices are used for Space Groups.

                                                                                                  Type:
                                                                                                  @@ -1309,7 +1304,7 @@

                                                                                                  Submodules
                                                                                                  -order[source]
                                                                                                  +order[source]

                                                                                                  Order of Space Group.

                                                                                                  Type:
                                                                                                  @@ -1344,29 +1339,29 @@

                                                                                                  Submodules
                                                                                                  -SG_SYMBOLS: ClassVar[set[str]] = {'A-1', 'A112', 'A112/a', 'A112/m', 'A112/n', 'A11a', 'A11m', 'A11n', 'A12/a1', 'A12/m1', 'A12/n1', 'A121', 'A1a1', 'A1m1', 'A1n1', 'A2122', 'A21am', 'A21ma', 'A222', 'A2aa', 'A2mm', 'Aba2', 'Abaa', 'Abaa:2', 'Abm2', 'Abmm', 'Acaa', 'Acaa:2', 'Acmm', 'Ae2a', 'Ae2m', 'Aea2', 'Aea2(-a,c+1/4,b-1/4)', 'Aea2(a,b+1/4,c-1/4)', 'Aea2(b,-a+1/4,c-1/4)', 'Aea2(b,c+1/4,a-1/4)', 'Aeaa', 'Aeaa:1', 'Aeam', 'Aem2', 'Aem2(-a,c+1/4,b-1/4)', 'Aem2(a,b+1/4,c-1/4)', 'Aem2(b,-a+1/4,c-1/4)', 'Aem2(b,c+1/4,a-1/4)', 'Aema', 'Am2a', 'Am2m', 'Ama2', 'Ama2(-a+1/4,c+1/4,b-1/4)', 'Ama2(-a,c+1/4,b-1/4)', 'Ama2(a+1/4,b+1/4,c-1/4)', 'Ama2(a,b+1/4,c-1/4)', 'Ama2(b+1/4,-a+1/4,c-1/4)', 'Ama2(b+1/4,c+1/4,a-1/4)', 'Ama2(b,-a+1/4,c-1/4)', 'Ama2(b,c+1/4,a-1/4)', 'Amaa', 'Amam', 'Amm2', 'Amm2(-a,c+1/4,b-1/4)', 'Amm2(a,b+1/4,c-1/4)', 'Amm2(b,-a+1/4,c-1/4)', 'Amm2(b,c+1/4,a-1/4)', 'Amma', 'Ammm', 'B-1', 'B112', 'B112/b', 'B112/m', 'B112/n', 'B11b', 'B11m', 'B11n', 'B121/m1', 'B1211', 'B2/b11', 'B2/m11', 'B2/n11', 'B211', 'B2212', 'B222', 'B2eb', 'B2em', 'B2mb', 'B2mm', 'Bb11', 'Bb21m', 'Bb2b', 'Bbab', 'Bbab:2', 'Bbcb', 'Bbcb:2', 'Bbe2', 'Bbeb', 'Bbeb:1', 'Bbem', 'Bbm2', 'Bbmb', 'Bbmm', 'Bm11', 'Bm21b', 'Bm2m', 'Bmam', 'Bmcm', 'Bme2', 'Bmeb', 'Bmm2', 'Bmmb', 'Bmmm', 'Bn11', 'C-1', 'C1', 'C12/c1', 'C12/m1', 'C12/m1(-a-1/4,c+1/4,b)', 'C12/m1(a+2*c,a,b)', 'C12/m1(a+2*c-1/4,a+1/4,b)', 'C12/m1(a+c-1/4,b+1/4,c)', 'C12/m1(a,b,a+2*c)', 'C12/m1(a-1/4,b+1/4,a+2*c)', 'C12/m1(a-1/4,b+1/4,c)', 'C12/m1(b,a+2*c,a)', 'C12/m1(b-1/4,-a+1/4,c)', 'C12/m1(b-1/4,a+2*c+1/4,a)', 'C12/m1(b-1/4,c+1/4,a)', 'C12/m1(b-1/4,c+1/4,a+c)', 'C12/m1(c-1/4,a+1/4,b)', 'C12/m1(c-1/4,a+c+1/4,b)', 'C12/m1(c-1/4,b+1/4,-a)', 'C12/n1', 'C121', 'C121(-a-1/4,c-1/4,b)', 'C121(a+2*c,a,b)', 'C121(a+2*c-1/4,a-1/4,b)', 'C121(a+c-1/4,b-1/4,c)', 'C121(a,b,a+2*c)', 'C121(a-1/4,b-1/4,a+2*c)', 'C121(a-1/4,b-1/4,c)', 'C121(c-1/4,a+c-1/4,b)', 'C121(c-1/4,a-1/4,b)', 'C121(c-1/4,b-1/4,-a)', 'C1c1', 'C1c1(2*a+c,b,c)', 'C1m1', 'C1m1(-a-1/4,c-1/4,b)', 'C1m1(a+2*c,a,b)', 'C1m1(a+2*c-1/4,a-1/4,b)', 'C1m1(a+c-1/4,b-1/4,c)', 'C1m1(a,b,a+2*c)', 'C1m1(a-1/4,b-1/4,a+2*c)', 'C1m1(a-1/4,b-1/4,c)', 'C1m1(b,a+2*c,a)', 'C1m1(b-1/4,-a-1/4,c)', 'C1m1(b-1/4,a+2*c-1/4,a)', 'C1m1(b-1/4,c-1/4,a)', 'C1m1(b-1/4,c-1/4,a+c)', 'C1m1(c-1/4,a+c-1/4,b)', 'C1m1(c-1/4,a-1/4,b)', 'C1m1(c-1/4,b-1/4,-a)', 'C1n1', 'C2/c11', 'C2/m11', 'C2/n11', 'C211', 'C222', 'C2221', 'C222_1', 'C2cm', 'C2eb', 'C2me', 'C2mm', 'Cc11', 'Cc2e', 'Cc2m', 'Ccc2', 'Ccc2(a-1/4,b-1/4,c)', 'Ccc2(b-1/4,c-1/4,a)', 'Ccca', 'Ccca:2', 'Cccb', 'Cccb:2', 'Ccce', 'Ccce:1', 'Cccm', 'Cccm(a,b,c-1/4)', 'Cccm(a-1/4,b-1/4,c)', 'Cccm(b,c,a-1/4)', 'Cccm(b-1/4,c-1/4,a)', 'Cccm(c,a,b-1/4)', 'Cccm(c-1/4,a-1/4,b)', 'Ccm21', 'Ccme', 'Ccmm', 'Cm11', 'Cm2e', 'Cm2m', 'Cmc21', 'Cmc21(-a,c+1/4,b)', 'Cmc21(-a-1/4,c-1/4,b)', 'Cmc21(a,b+1/4,c)', 'Cmc21(a-1/4,b-1/4,c)', 'Cmc21(b,-a+1/4,c)', 'Cmc21(b,c+1/4,a)', 'Cmc21(b-1/4,-a-1/4,c)', 'Cmc21(b-1/4,c-1/4,a)', 'Cmc2_1', 'Cmce', 'Cmce(-a-1/4,c-1/4,b)', 'Cmce(a-1/4,b-1/4,c)', 'Cmce(b-1/4,-a-1/4,c)', 'Cmce(b-1/4,c-1/4,a)', 'Cmce(c-1/4,a-1/4,b)', 'Cmce(c-1/4,b-1/4,-a)', 'Cmcm', 'Cmcm(-a+1/2,c-1/4,b+1/4)', 'Cmcm(-a-1/4,c-1/4,b)', 'Cmcm(a+1/2,b-1/4,c+1/4)', 'Cmcm(a-1/4,b-1/4,c)', 'Cmcm(b+1/2,-a-1/4,c+1/4)', 'Cmcm(b+1/2,c-1/4,a+1/4)', 'Cmcm(b-1/4,-a-1/4,c)', 'Cmcm(b-1/4,c-1/4,a)', 'Cmcm(c+1/2,a-1/4,b+1/4)', 'Cmcm(c+1/2,b-1/4,-a+1/4)', 'Cmcm(c-1/4,a-1/4,b)', 'Cmcm(c-1/4,b-1/4,-a)', 'Cmm2', 'Cmm2(2*c,a,b)', 'Cmm2(a-1/4,b-1/4,c)', 'Cmm2(b-1/4,c-1/4,a)', 'Cmma', 'Cmmb', 'Cmme', 'Cmmm', 'Cmmm(a-1/4,b-1/4,c)', 'Cmmm(b-1/4,c-1/4,a)', 'Cmmm(c-1/4,a-1/4,b)', 'Cn11', 'F-43c', 'F-43m', 'F222', 'F23', 'F2dd', 'F2mm', 'F4132', 'F432', 'F4_132', 'Fd-3', 'Fd-3:1', 'Fd-3:2', 'Fd-3c', 'Fd-3c:1', 'Fd-3c:2', 'Fd-3m', 'Fd-3m:1', 'Fd-3m:2', 'Fd2d', 'Fdd2', 'Fddd', 'Fddd:1', 'Fddd:2', 'Fm-3', 'Fm-3(a-1/4,b-1/4,c-1/4)', 'Fm-3c', 'Fm-3c(a+1/4,b+1/4,c+1/4)', 'Fm-3m', 'Fm-3m(a-1/4,b-1/4,c-1/4)', 'Fm2m', 'Fmm2', 'Fmm2(a+1/4,b+1/4,c+1/2)', 'Fmm2(a+1/4,b,c+1/4)', 'Fmm2(a,b-1/4,c-1/4)', 'Fmm2(b+1/4,c+1/4,a+1/2)', 'Fmm2(b+1/4,c,a+1/4)', 'Fmm2(b,c-1/4,a-1/4)', 'Fmmm', 'Fmmm(a+1/2,b+1/4,c+1/4)', 'Fmmm(a+1/4,b+1/4,c)', 'Fmmm(a-1/4,b+1/2,c+1/4)', 'Fmmm(a-1/4,b-1/4,c-1/4)', 'I-1', 'I-4', 'I-42d', 'I-42m', 'I-43d', 'I-43m', 'I-4c2', 'I-4m2', 'I112', 'I112/a', 'I112/b', 'I112/m', 'I11a', 'I11b', 'I11m', 'I12/a1', 'I12/c1', 'I12/m1', 'I121', 'I1a1', 'I1c1', 'I1m1', 'I2/b11', 'I2/c11', 'I2/m11', 'I211', 'I212121', 'I213', 'I222', 'I23', 'I2_12_12_1', 'I2_13', 'I2cb', 'I2cm', 'I2mb', 'I2mm', 'I4', 'I4/m', 'I4/m(a+1/2,b,c)', 'I4/m(a+1/2,b,c-1/4)', 'I4/m(a+b+1/2,-a+b,c)', 'I4/m(a+b+1/2,-a+b,c-1/4)', 'I4/m(a+b,-a+b,c)', 'I4/m(a-1/4,b-1/4,c+1/4)', 'I4/mcm', 'I4/mcm(a+1/2,b,c)', 'I4/mcm(a+1/2,b,c+1/4)', 'I4/mcm(a+1/4,b-1/4,c+1/4)', 'I4/mcm(a+b+1/2,-a+b,c)', 'I4/mcm(a+b+1/2,-a+b,c+1/4)', 'I4/mcm(a+b,-a+b,c)', 'I4/mcm(a+b,-a+b,c+1/4)', 'I4/mcm(a,b,c+1/4)', 'I4/mcm(a-1/4,b-1/4,c+1/4)', 'I4/mmm', 'I4/mmm(a+1/2,b,c)', 'I4/mmm(a+1/2,b,c-1/4)', 'I4/mmm(a+1/4,b-1/4,c+1/4)', 'I4/mmm(a+b+1/2,-a+b,c)', 'I4/mmm(a+b+1/2,-a+b,c-1/4)', 'I4/mmm(a+b,-a+b,c)', 'I4/mmm(a-1/4,b-1/4,c+1/4)', 'I41', 'I41/a', 'I41/a:1', 'I41/a:2', 'I41/acd', 'I41/acd:1', 'I41/acd:2', 'I41/amd', 'I41/amd:1', 'I41/amd:2', 'I4122', 'I4132', 'I41cd', 'I41md', 'I422', 'I432', 'I4_1', 'I4_1/a', 'I4_1/acd', 'I4_1/amd', 'I4_122', 'I4_132', 'I4_1cd', 'I4_1md', 'I4cm', 'I4mm', 'Ia-3', 'Ia-3d', 'Ib11', 'Iba2', 'Iba2(a-1/4,b-1/4,c+1/4)', 'Iba2(b-1/4,c-1/4,a+1/4)', 'Ibam', 'Ibam(a+1/4,b-1/4,c+1/4)', 'Ibam(a,b,c+1/4)', 'Ibam(b+1/4,c-1/4,a+1/4)', 'Ibam(b,c,a+1/4)', 'Ibam(c+1/4,a-1/4,b+1/4)', 'Ibam(c,a,b+1/4)', 'Ibca', 'Ibm2', 'Ibmm', 'Ic11', 'Ic2a', 'Ic2m', 'Icab', 'Icma', 'Icmm', 'Im-3', 'Im-3(a-1/4,b-1/4,c-1/4)', 'Im-3m', 'Im-3m(a-1/4,b-1/4,c-1/4)', 'Im11', 'Im2a', 'Im2m', 'Ima2', 'Ima2(-a-1/4,c-1/4,b+1/4)', 'Ima2(a-1/4,b-1/4,c+1/4)', 'Ima2(b-1/4,-a-1/4,c+1/4)', 'Ima2(b-1/4,c-1/4,a+1/4)', 'Imam', 'Imcb', 'Imcm', 'Imm2', 'Imm2(a,b-1/4,c)', 'Imm2(a-1/4,b,c+1/4)', 'Imm2(b,c-1/4,a)', 'Imm2(b-1/4,c,a+1/4)', 'Imma', 'Immb', 'Immm', 'Immm(a+1/4,b-1/4,c+1/4)', 'Immm(a,b,c-1/4)', 'Immm(a,b-1/4,c)', 'Immm(a-1/4,b,c)', 'P-1', 'P-1(-a+b+c,a-b+c,a+b-c)', 'P-3', 'P-31c', 'P-31m', 'P-3c1', 'P-3m1', 'P-4', 'P-421c', 'P-421m', 'P-42_1c', 'P-42_1m', 'P-42c', 'P-42m', 'P-43m', 'P-43n', 'P-4b2', 'P-4c2', 'P-4m2', 'P-4n2', 'P-6', 'P-62c', 'P-62m', 'P-6c2', 'P-6m2', 'P1', 'P1(-a+b+c,a-b+c,a+b-c)', 'P1(-a+c,-b,a+c)', 'P1(-a,-b+c,b+c)', 'P1(b+c,a+c,a+b)', 'P112', 'P112/a', 'P112/b', 'P112/m', 'P112/n', 'P1121', 'P1121/a', 'P1121/b', 'P1121/m', 'P1121/n', 'P11a', 'P11b', 'P11m', 'P11n', 'P12/a1', 'P12/c1', 'P12/c1(2*a+c,b,c)', 'P12/c1(a,2*b,c)', 'P12/c1(b,c,2*a+c)', 'P12/c1(c,2*a+c,b)', 'P12/m1', 'P12/m1(2*a+c,b,c)', 'P12/m1(b,c,2*a+c)', 'P12/m1(c,2*a+c,b)', 'P12/n1', 'P121', 'P121(2*a+c,b,c)', 'P121(c,2*a+c,b)', 'P121/a1', 'P121/c1', 'P121/c1(2*a+c,b,c)', 'P121/c1(2*c,2*a+c,b)', 'P121/c1(b,c,2*a+c)', 'P121/c1(c,2*a+c,b)', 'P121/m1', 'P121/m1(b,c,2*a+c)', 'P121/m1(c,2*a+c,b)', 'P121/n1', 'P1211', 'P1211(a-1/4,b,c)', 'P1211(c,2*a+c,b)', 'P12_1/c1', 'P12_1/m1', 'P12_11', 'P1a1', 'P1c1', 'P1c1(2*a+c,b,c)', 'P1c1(b,c,2*a+c)', 'P1c1(c,2*a+c,b)', 'P1m1', 'P1m1(2*a+c,b,c)', 'P1m1(b,c,2*a+c)', 'P1m1(c,2*a+c,b)', 'P1n1', 'P2/b11', 'P2/c11', 'P2/m11', 'P2/n11', 'P21/b11', 'P21/c11', 'P21/m11', 'P21/n11', 'P211', 'P2111', 'P21212', 'P212121', 'P212121(originshiftx,y,z+1/4)', 'P2122', 'P21221', 'P213', 'P21ab', 'P21am', 'P21ca', 'P21cn', 'P21ma', 'P21mn', 'P21nb', 'P21nm', 'P2212', 'P22121', 'P222', 'P2221', 'P222_1', 'P23', 'P2_12_12', 'P2_12_12_1', 'P2_13', 'P2aa', 'P2an', 'P2cb', 'P2cm', 'P2mb', 'P2mm', 'P2na', 'P2nn', 'P3', 'P31', 'P3112', 'P312', 'P3121', 'P31c', 'P31m', 'P32', 'P321', 'P3212', 'P3221', 'P3_1', 'P3_112', 'P3_121', 'P3_2', 'P3_212', 'P3_221', 'P3c1', 'P3m1', 'P4', 'P4/m', 'P4/m(a+b,-a+b+1/2,c)', 'P4/m(a+b,-a+b,c)', 'P4/mbm', 'P4/mcc', 'P4/mcc(a+b,-a+b+1/2,c)', 'P4/mcc(a+b,-a+b,c)', 'P4/mcc(a+b,-a+b,c+1/4)', 'P4/mmm', 'P4/mmm(a+b,-a+b+1/2,c)', 'P4/mmm(a+b,-a+b,c)', 'P4/mnc', 'P4/n', 'P4/n:1', 'P4/n:2', 'P4/nbm', 'P4/nbm:1', 'P4/nbm:2', 'P4/ncc', 'P4/ncc:1', 'P4/ncc:2', 'P4/nmm', 'P4/nmm:1', 'P4/nmm:2', 'P4/nnc', 'P4/nnc:1', 'P4/nnc:2', 'P41', 'P41212', 'P4122', 'P4132', 'P42', 'P42/m', 'P42/m(a+b,-a+b+1/2,c)', 'P42/m(a+b,-a+b,c)', 'P42/m(a+b,-a+b,c-1/4)', 'P42/mbc', 'P42/mcm', 'P42/mcm(a+b,-a+b+1/2,c)', 'P42/mcm(a+b,-a+b,c)', 'P42/mcm(a+b,-a+b,c+1/4)', 'P42/mmc', 'P42/mmc(a+b,-a+b+1/2,c)', 'P42/mmc(a+b,-a+b,c)', 'P42/mmc(a+b,-a+b,c-1/4)', 'P42/mnm', 'P42/n', 'P42/n:1', 'P42/n:2', 'P42/nbc', 'P42/nbc:1', 'P42/nbc:2', 'P42/ncm', 'P42/ncm:1', 'P42/ncm:2', 'P42/nmc', 'P42/nmc:1', 'P42/nmc:2', 'P42/nnm', 'P42/nnm:1', 'P42/nnm:2', 'P4212', 'P422', 'P42212', 'P4222', 'P4232', 'P42_12', 'P42bc', 'P42cm', 'P42mc', 'P42nm', 'P43', 'P432', 'P43212', 'P4322', 'P4332', 'P4_1', 'P4_122', 'P4_12_12', 'P4_132', 'P4_2', 'P4_2/m', 'P4_2/mbc', 'P4_2/mcm', 'P4_2/mmc', 'P4_2/mnm', 'P4_2/n', 'P4_2/nbc', 'P4_2/ncm', 'P4_2/nmc', 'P4_2/nnm', 'P4_222', 'P4_22_12', 'P4_232', 'P4_2bc', 'P4_2cm', 'P4_2mc', 'P4_2nm', 'P4_3', 'P4_322', 'P4_32_12', 'P4_332', 'P4bm', 'P4bm(a,b,2*c)', 'P4cc', 'P4mm', 'P4nc', 'P6', 'P6/m', 'P6/m(2*a,2*b,2*c)', 'P6/m(2*a,2*b,c)', 'P6/mcc', 'P6/mcc(2*a,2*b,c)', 'P6/mmm', 'P6/mmm(2*a,2*b,2*c)', 'P6/mmm(2*a,2*b,c)', 'P61', 'P6122', 'P62', 'P622', 'P6222', 'P63', 'P63/m', 'P63/m(2*a,2*b,c)', 'P63/mcm', 'P63/mcm(2*a,2*b,c)', 'P63/mmc', 'P63/mmc(2*a,2*b,c)', 'P6322', 'P63cm', 'P63mc', 'P64', 'P6422', 'P65', 'P6522', 'P6_1', 'P6_122', 'P6_2', 'P6_222', 'P6_3', 'P6_3/m', 'P6_3/mcm', 'P6_3/mmc', 'P6_322', 'P6_3cm', 'P6_3mc', 'P6_4', 'P6_422', 'P6_5', 'P6_522', 'P6cc', 'P6mm', 'Pa-3', 'Pb11', 'Pb21a', 'Pb21m', 'Pb2b', 'Pb2n', 'Pba2', 'Pbaa', 'Pbab', 'Pbam', 'Pban', 'Pban:1', 'Pban:2', 'Pbc21', 'Pbca', 'Pbcb', 'Pbcm', 'Pbcn', 'Pbm2', 'Pbma', 'Pbmb', 'Pbmm', 'Pbmn', 'Pbn21', 'Pbna', 'Pbnb', 'Pbnm', 'Pbnn', 'Pc11', 'Pc21b', 'Pc21n', 'Pc2a', 'Pc2m', 'Pca21', 'Pca2_1', 'Pcaa', 'Pcab', 'Pcam', 'Pcan', 'Pcc2', 'Pcca', 'Pccb', 'Pccm', 'Pccn', 'Pcm21', 'Pcma', 'Pcmb', 'Pcmm', 'Pcmn', 'Pcn2', 'Pcna', 'Pcna:1', 'Pcna:2', 'Pcnb', 'Pcnm', 'Pcnn', 'Pm-3', 'Pm-3m', 'Pm-3n', 'Pm11', 'Pm21b', 'Pm21n', 'Pm2a', 'Pm2m', 'Pma2', 'Pmaa', 'Pmab', 'Pmam', 'Pman', 'Pmc21', 'Pmc21(2*a,b,c)', 'Pmc2_1', 'Pmca', 'Pmcb', 'Pmcm', 'Pmcn', 'Pmm2', 'Pmma', 'Pmma(2*b+1/4,c,a-1/3)', 'Pmma(2*b,c,a)', 'Pmmb', 'Pmmm', 'Pmmm(2*a,2*b,c)', 'Pmmn', 'Pmmn:1', 'Pmmn:2', 'Pmn21', 'Pmn2_1', 'Pmna', 'Pmnb', 'Pmnm', 'Pmnm:1', 'Pmnm:2', 'Pmnn', 'Pn-3', 'Pn-3:1', 'Pn-3:2', 'Pn-3m', 'Pn-3m:1', 'Pn-3m:2', 'Pn-3n', 'Pn-3n:1', 'Pn-3n:2', 'Pn11', 'Pn21a', 'Pn21m', 'Pn2b', 'Pn2n', 'Pna21', 'Pna2_1', 'Pnaa', 'Pnab', 'Pnam', 'Pnan', 'Pnc2', 'Pnca', 'Pncb', 'Pncb:1', 'Pncb:2', 'Pncm', 'Pncn', 'Pnm21', 'Pnma', 'Pnma(c,a-1/4,b)', 'Pnmb', 'Pnmm', 'Pnmm:1', 'Pnmm:2', 'Pnmn', 'Pnn2', 'Pnna', 'Pnnb', 'Pnnm', 'Pnnn', 'Pnnn:1', 'Pnnn:2', 'R-3', 'R-3:H', 'R-3:R', 'R-3c', 'R-3c:H', 'R-3c:R', 'R-3m', 'R-3m:H', 'R-3m:R', 'R12/c1', 'R3', 'R32', 'R32:H', 'R32:R', 'R3:H', 'R3:R', 'R3c', 'R3c:H', 'R3c:R', 'R3m', 'R3m:H', 'R3m:R'}[source]
                                                                                                  +SG_SYMBOLS: ClassVar[set[str]] = {'A-1', 'A112', 'A112/a', 'A112/m', 'A112/n', 'A11a', 'A11m', 'A11n', 'A12/a1', 'A12/m1', 'A12/n1', 'A121', 'A1a1', 'A1m1', 'A1n1', 'A2122', 'A21am', 'A21ma', 'A222', 'A2aa', 'A2mm', 'Aba2', 'Abaa', 'Abaa:2', 'Abm2', 'Abmm', 'Acaa', 'Acaa:2', 'Acmm', 'Ae2a', 'Ae2m', 'Aea2', 'Aea2(-a,c+1/4,b-1/4)', 'Aea2(a,b+1/4,c-1/4)', 'Aea2(b,-a+1/4,c-1/4)', 'Aea2(b,c+1/4,a-1/4)', 'Aeaa', 'Aeaa:1', 'Aeam', 'Aem2', 'Aem2(-a,c+1/4,b-1/4)', 'Aem2(a,b+1/4,c-1/4)', 'Aem2(b,-a+1/4,c-1/4)', 'Aem2(b,c+1/4,a-1/4)', 'Aema', 'Am2a', 'Am2m', 'Ama2', 'Ama2(-a+1/4,c+1/4,b-1/4)', 'Ama2(-a,c+1/4,b-1/4)', 'Ama2(a+1/4,b+1/4,c-1/4)', 'Ama2(a,b+1/4,c-1/4)', 'Ama2(b+1/4,-a+1/4,c-1/4)', 'Ama2(b+1/4,c+1/4,a-1/4)', 'Ama2(b,-a+1/4,c-1/4)', 'Ama2(b,c+1/4,a-1/4)', 'Amaa', 'Amam', 'Amm2', 'Amm2(-a,c+1/4,b-1/4)', 'Amm2(a,b+1/4,c-1/4)', 'Amm2(b,-a+1/4,c-1/4)', 'Amm2(b,c+1/4,a-1/4)', 'Amma', 'Ammm', 'B-1', 'B112', 'B112/b', 'B112/m', 'B112/n', 'B11b', 'B11m', 'B11n', 'B121/m1', 'B1211', 'B2/b11', 'B2/m11', 'B2/n11', 'B211', 'B2212', 'B222', 'B2eb', 'B2em', 'B2mb', 'B2mm', 'Bb11', 'Bb21m', 'Bb2b', 'Bbab', 'Bbab:2', 'Bbcb', 'Bbcb:2', 'Bbe2', 'Bbeb', 'Bbeb:1', 'Bbem', 'Bbm2', 'Bbmb', 'Bbmm', 'Bm11', 'Bm21b', 'Bm2m', 'Bmam', 'Bmcm', 'Bme2', 'Bmeb', 'Bmm2', 'Bmmb', 'Bmmm', 'Bn11', 'C-1', 'C1', 'C12/c1', 'C12/m1', 'C12/m1(-a-1/4,c+1/4,b)', 'C12/m1(a+2*c,a,b)', 'C12/m1(a+2*c-1/4,a+1/4,b)', 'C12/m1(a+c-1/4,b+1/4,c)', 'C12/m1(a,b,a+2*c)', 'C12/m1(a-1/4,b+1/4,a+2*c)', 'C12/m1(a-1/4,b+1/4,c)', 'C12/m1(b,a+2*c,a)', 'C12/m1(b-1/4,-a+1/4,c)', 'C12/m1(b-1/4,a+2*c+1/4,a)', 'C12/m1(b-1/4,c+1/4,a)', 'C12/m1(b-1/4,c+1/4,a+c)', 'C12/m1(c-1/4,a+1/4,b)', 'C12/m1(c-1/4,a+c+1/4,b)', 'C12/m1(c-1/4,b+1/4,-a)', 'C12/n1', 'C121', 'C121(-a-1/4,c-1/4,b)', 'C121(a+2*c,a,b)', 'C121(a+2*c-1/4,a-1/4,b)', 'C121(a+c-1/4,b-1/4,c)', 'C121(a,b,a+2*c)', 'C121(a-1/4,b-1/4,a+2*c)', 'C121(a-1/4,b-1/4,c)', 'C121(c-1/4,a+c-1/4,b)', 'C121(c-1/4,a-1/4,b)', 'C121(c-1/4,b-1/4,-a)', 'C1c1', 'C1c1(2*a+c,b,c)', 'C1m1', 'C1m1(-a-1/4,c-1/4,b)', 'C1m1(a+2*c,a,b)', 'C1m1(a+2*c-1/4,a-1/4,b)', 'C1m1(a+c-1/4,b-1/4,c)', 'C1m1(a,b,a+2*c)', 'C1m1(a-1/4,b-1/4,a+2*c)', 'C1m1(a-1/4,b-1/4,c)', 'C1m1(b,a+2*c,a)', 'C1m1(b-1/4,-a-1/4,c)', 'C1m1(b-1/4,a+2*c-1/4,a)', 'C1m1(b-1/4,c-1/4,a)', 'C1m1(b-1/4,c-1/4,a+c)', 'C1m1(c-1/4,a+c-1/4,b)', 'C1m1(c-1/4,a-1/4,b)', 'C1m1(c-1/4,b-1/4,-a)', 'C1n1', 'C2/c11', 'C2/m11', 'C2/n11', 'C211', 'C222', 'C2221', 'C222_1', 'C2cm', 'C2eb', 'C2me', 'C2mm', 'Cc11', 'Cc2e', 'Cc2m', 'Ccc2', 'Ccc2(a-1/4,b-1/4,c)', 'Ccc2(b-1/4,c-1/4,a)', 'Ccca', 'Ccca:2', 'Cccb', 'Cccb:2', 'Ccce', 'Ccce:1', 'Cccm', 'Cccm(a,b,c-1/4)', 'Cccm(a-1/4,b-1/4,c)', 'Cccm(b,c,a-1/4)', 'Cccm(b-1/4,c-1/4,a)', 'Cccm(c,a,b-1/4)', 'Cccm(c-1/4,a-1/4,b)', 'Ccm21', 'Ccme', 'Ccmm', 'Cm11', 'Cm2e', 'Cm2m', 'Cmc21', 'Cmc21(-a,c+1/4,b)', 'Cmc21(-a-1/4,c-1/4,b)', 'Cmc21(a,b+1/4,c)', 'Cmc21(a-1/4,b-1/4,c)', 'Cmc21(b,-a+1/4,c)', 'Cmc21(b,c+1/4,a)', 'Cmc21(b-1/4,-a-1/4,c)', 'Cmc21(b-1/4,c-1/4,a)', 'Cmc2_1', 'Cmce', 'Cmce(-a-1/4,c-1/4,b)', 'Cmce(a-1/4,b-1/4,c)', 'Cmce(b-1/4,-a-1/4,c)', 'Cmce(b-1/4,c-1/4,a)', 'Cmce(c-1/4,a-1/4,b)', 'Cmce(c-1/4,b-1/4,-a)', 'Cmcm', 'Cmcm(-a+1/2,c-1/4,b+1/4)', 'Cmcm(-a-1/4,c-1/4,b)', 'Cmcm(a+1/2,b-1/4,c+1/4)', 'Cmcm(a-1/4,b-1/4,c)', 'Cmcm(b+1/2,-a-1/4,c+1/4)', 'Cmcm(b+1/2,c-1/4,a+1/4)', 'Cmcm(b-1/4,-a-1/4,c)', 'Cmcm(b-1/4,c-1/4,a)', 'Cmcm(c+1/2,a-1/4,b+1/4)', 'Cmcm(c+1/2,b-1/4,-a+1/4)', 'Cmcm(c-1/4,a-1/4,b)', 'Cmcm(c-1/4,b-1/4,-a)', 'Cmm2', 'Cmm2(2*c,a,b)', 'Cmm2(a-1/4,b-1/4,c)', 'Cmm2(b-1/4,c-1/4,a)', 'Cmma', 'Cmmb', 'Cmme', 'Cmmm', 'Cmmm(a-1/4,b-1/4,c)', 'Cmmm(b-1/4,c-1/4,a)', 'Cmmm(c-1/4,a-1/4,b)', 'Cn11', 'F-43c', 'F-43m', 'F222', 'F23', 'F2dd', 'F2mm', 'F4132', 'F432', 'F4_132', 'Fd-3', 'Fd-3:1', 'Fd-3:2', 'Fd-3c', 'Fd-3c:1', 'Fd-3c:2', 'Fd-3m', 'Fd-3m:1', 'Fd-3m:2', 'Fd2d', 'Fdd2', 'Fddd', 'Fddd:1', 'Fddd:2', 'Fm-3', 'Fm-3(a-1/4,b-1/4,c-1/4)', 'Fm-3c', 'Fm-3c(a+1/4,b+1/4,c+1/4)', 'Fm-3m', 'Fm-3m(a-1/4,b-1/4,c-1/4)', 'Fm2m', 'Fmm2', 'Fmm2(a+1/4,b+1/4,c+1/2)', 'Fmm2(a+1/4,b,c+1/4)', 'Fmm2(a,b-1/4,c-1/4)', 'Fmm2(b+1/4,c+1/4,a+1/2)', 'Fmm2(b+1/4,c,a+1/4)', 'Fmm2(b,c-1/4,a-1/4)', 'Fmmm', 'Fmmm(a+1/2,b+1/4,c+1/4)', 'Fmmm(a+1/4,b+1/4,c)', 'Fmmm(a-1/4,b+1/2,c+1/4)', 'Fmmm(a-1/4,b-1/4,c-1/4)', 'I-1', 'I-4', 'I-42d', 'I-42m', 'I-43d', 'I-43m', 'I-4c2', 'I-4m2', 'I112', 'I112/a', 'I112/b', 'I112/m', 'I11a', 'I11b', 'I11m', 'I12/a1', 'I12/c1', 'I12/m1', 'I121', 'I1a1', 'I1c1', 'I1m1', 'I2/b11', 'I2/c11', 'I2/m11', 'I211', 'I212121', 'I213', 'I222', 'I23', 'I2_12_12_1', 'I2_13', 'I2cb', 'I2cm', 'I2mb', 'I2mm', 'I4', 'I4/m', 'I4/m(a+1/2,b,c)', 'I4/m(a+1/2,b,c-1/4)', 'I4/m(a+b+1/2,-a+b,c)', 'I4/m(a+b+1/2,-a+b,c-1/4)', 'I4/m(a+b,-a+b,c)', 'I4/m(a-1/4,b-1/4,c+1/4)', 'I4/mcm', 'I4/mcm(a+1/2,b,c)', 'I4/mcm(a+1/2,b,c+1/4)', 'I4/mcm(a+1/4,b-1/4,c+1/4)', 'I4/mcm(a+b+1/2,-a+b,c)', 'I4/mcm(a+b+1/2,-a+b,c+1/4)', 'I4/mcm(a+b,-a+b,c)', 'I4/mcm(a+b,-a+b,c+1/4)', 'I4/mcm(a,b,c+1/4)', 'I4/mcm(a-1/4,b-1/4,c+1/4)', 'I4/mmm', 'I4/mmm(a+1/2,b,c)', 'I4/mmm(a+1/2,b,c-1/4)', 'I4/mmm(a+1/4,b-1/4,c+1/4)', 'I4/mmm(a+b+1/2,-a+b,c)', 'I4/mmm(a+b+1/2,-a+b,c-1/4)', 'I4/mmm(a+b,-a+b,c)', 'I4/mmm(a-1/4,b-1/4,c+1/4)', 'I41', 'I41/a', 'I41/a:1', 'I41/a:2', 'I41/acd', 'I41/acd:1', 'I41/acd:2', 'I41/amd', 'I41/amd:1', 'I41/amd:2', 'I4122', 'I4132', 'I41cd', 'I41md', 'I422', 'I432', 'I4_1', 'I4_1/a', 'I4_1/acd', 'I4_1/amd', 'I4_122', 'I4_132', 'I4_1cd', 'I4_1md', 'I4cm', 'I4mm', 'Ia-3', 'Ia-3d', 'Ib11', 'Iba2', 'Iba2(a-1/4,b-1/4,c+1/4)', 'Iba2(b-1/4,c-1/4,a+1/4)', 'Ibam', 'Ibam(a+1/4,b-1/4,c+1/4)', 'Ibam(a,b,c+1/4)', 'Ibam(b+1/4,c-1/4,a+1/4)', 'Ibam(b,c,a+1/4)', 'Ibam(c+1/4,a-1/4,b+1/4)', 'Ibam(c,a,b+1/4)', 'Ibca', 'Ibm2', 'Ibmm', 'Ic11', 'Ic2a', 'Ic2m', 'Icab', 'Icma', 'Icmm', 'Im-3', 'Im-3(a-1/4,b-1/4,c-1/4)', 'Im-3m', 'Im-3m(a-1/4,b-1/4,c-1/4)', 'Im11', 'Im2a', 'Im2m', 'Ima2', 'Ima2(-a-1/4,c-1/4,b+1/4)', 'Ima2(a-1/4,b-1/4,c+1/4)', 'Ima2(b-1/4,-a-1/4,c+1/4)', 'Ima2(b-1/4,c-1/4,a+1/4)', 'Imam', 'Imcb', 'Imcm', 'Imm2', 'Imm2(a,b-1/4,c)', 'Imm2(a-1/4,b,c+1/4)', 'Imm2(b,c-1/4,a)', 'Imm2(b-1/4,c,a+1/4)', 'Imma', 'Immb', 'Immm', 'Immm(a+1/4,b-1/4,c+1/4)', 'Immm(a,b,c-1/4)', 'Immm(a,b-1/4,c)', 'Immm(a-1/4,b,c)', 'P-1', 'P-1(-a+b+c,a-b+c,a+b-c)', 'P-3', 'P-31c', 'P-31m', 'P-3c1', 'P-3m1', 'P-4', 'P-421c', 'P-421m', 'P-42_1c', 'P-42_1m', 'P-42c', 'P-42m', 'P-43m', 'P-43n', 'P-4b2', 'P-4c2', 'P-4m2', 'P-4n2', 'P-6', 'P-62c', 'P-62m', 'P-6c2', 'P-6m2', 'P1', 'P1(-a+b+c,a-b+c,a+b-c)', 'P1(-a+c,-b,a+c)', 'P1(-a,-b+c,b+c)', 'P1(b+c,a+c,a+b)', 'P112', 'P112/a', 'P112/b', 'P112/m', 'P112/n', 'P1121', 'P1121/a', 'P1121/b', 'P1121/m', 'P1121/n', 'P11a', 'P11b', 'P11m', 'P11n', 'P12/a1', 'P12/c1', 'P12/c1(2*a+c,b,c)', 'P12/c1(a,2*b,c)', 'P12/c1(b,c,2*a+c)', 'P12/c1(c,2*a+c,b)', 'P12/m1', 'P12/m1(2*a+c,b,c)', 'P12/m1(b,c,2*a+c)', 'P12/m1(c,2*a+c,b)', 'P12/n1', 'P121', 'P121(2*a+c,b,c)', 'P121(c,2*a+c,b)', 'P121/a1', 'P121/c1', 'P121/c1(2*a+c,b,c)', 'P121/c1(2*c,2*a+c,b)', 'P121/c1(b,c,2*a+c)', 'P121/c1(c,2*a+c,b)', 'P121/m1', 'P121/m1(b,c,2*a+c)', 'P121/m1(c,2*a+c,b)', 'P121/n1', 'P1211', 'P1211(a-1/4,b,c)', 'P1211(c,2*a+c,b)', 'P12_1/c1', 'P12_1/m1', 'P12_11', 'P1a1', 'P1c1', 'P1c1(2*a+c,b,c)', 'P1c1(b,c,2*a+c)', 'P1c1(c,2*a+c,b)', 'P1m1', 'P1m1(2*a+c,b,c)', 'P1m1(b,c,2*a+c)', 'P1m1(c,2*a+c,b)', 'P1n1', 'P2/b11', 'P2/c11', 'P2/m11', 'P2/n11', 'P21/b11', 'P21/c11', 'P21/m11', 'P21/n11', 'P211', 'P2111', 'P21212', 'P212121', 'P212121(originshiftx,y,z+1/4)', 'P2122', 'P21221', 'P213', 'P21ab', 'P21am', 'P21ca', 'P21cn', 'P21ma', 'P21mn', 'P21nb', 'P21nm', 'P2212', 'P22121', 'P222', 'P2221', 'P222_1', 'P23', 'P2_12_12', 'P2_12_12_1', 'P2_13', 'P2aa', 'P2an', 'P2cb', 'P2cm', 'P2mb', 'P2mm', 'P2na', 'P2nn', 'P3', 'P31', 'P3112', 'P312', 'P3121', 'P31c', 'P31m', 'P32', 'P321', 'P3212', 'P3221', 'P3_1', 'P3_112', 'P3_121', 'P3_2', 'P3_212', 'P3_221', 'P3c1', 'P3m1', 'P4', 'P4/m', 'P4/m(a+b,-a+b+1/2,c)', 'P4/m(a+b,-a+b,c)', 'P4/mbm', 'P4/mcc', 'P4/mcc(a+b,-a+b+1/2,c)', 'P4/mcc(a+b,-a+b,c)', 'P4/mcc(a+b,-a+b,c+1/4)', 'P4/mmm', 'P4/mmm(a+b,-a+b+1/2,c)', 'P4/mmm(a+b,-a+b,c)', 'P4/mnc', 'P4/n', 'P4/n:1', 'P4/n:2', 'P4/nbm', 'P4/nbm:1', 'P4/nbm:2', 'P4/ncc', 'P4/ncc:1', 'P4/ncc:2', 'P4/nmm', 'P4/nmm:1', 'P4/nmm:2', 'P4/nnc', 'P4/nnc:1', 'P4/nnc:2', 'P41', 'P41212', 'P4122', 'P4132', 'P42', 'P42/m', 'P42/m(a+b,-a+b+1/2,c)', 'P42/m(a+b,-a+b,c)', 'P42/m(a+b,-a+b,c-1/4)', 'P42/mbc', 'P42/mcm', 'P42/mcm(a+b,-a+b+1/2,c)', 'P42/mcm(a+b,-a+b,c)', 'P42/mcm(a+b,-a+b,c+1/4)', 'P42/mmc', 'P42/mmc(a+b,-a+b+1/2,c)', 'P42/mmc(a+b,-a+b,c)', 'P42/mmc(a+b,-a+b,c-1/4)', 'P42/mnm', 'P42/n', 'P42/n:1', 'P42/n:2', 'P42/nbc', 'P42/nbc:1', 'P42/nbc:2', 'P42/ncm', 'P42/ncm:1', 'P42/ncm:2', 'P42/nmc', 'P42/nmc:1', 'P42/nmc:2', 'P42/nnm', 'P42/nnm:1', 'P42/nnm:2', 'P4212', 'P422', 'P42212', 'P4222', 'P4232', 'P42_12', 'P42bc', 'P42cm', 'P42mc', 'P42nm', 'P43', 'P432', 'P43212', 'P4322', 'P4332', 'P4_1', 'P4_122', 'P4_12_12', 'P4_132', 'P4_2', 'P4_2/m', 'P4_2/mbc', 'P4_2/mcm', 'P4_2/mmc', 'P4_2/mnm', 'P4_2/n', 'P4_2/nbc', 'P4_2/ncm', 'P4_2/nmc', 'P4_2/nnm', 'P4_222', 'P4_22_12', 'P4_232', 'P4_2bc', 'P4_2cm', 'P4_2mc', 'P4_2nm', 'P4_3', 'P4_322', 'P4_32_12', 'P4_332', 'P4bm', 'P4bm(a,b,2*c)', 'P4cc', 'P4mm', 'P4nc', 'P6', 'P6/m', 'P6/m(2*a,2*b,2*c)', 'P6/m(2*a,2*b,c)', 'P6/mcc', 'P6/mcc(2*a,2*b,c)', 'P6/mmm', 'P6/mmm(2*a,2*b,2*c)', 'P6/mmm(2*a,2*b,c)', 'P61', 'P6122', 'P62', 'P622', 'P6222', 'P63', 'P63/m', 'P63/m(2*a,2*b,c)', 'P63/mcm', 'P63/mcm(2*a,2*b,c)', 'P63/mmc', 'P63/mmc(2*a,2*b,c)', 'P6322', 'P63cm', 'P63mc', 'P64', 'P6422', 'P65', 'P6522', 'P6_1', 'P6_122', 'P6_2', 'P6_222', 'P6_3', 'P6_3/m', 'P6_3/mcm', 'P6_3/mmc', 'P6_322', 'P6_3cm', 'P6_3mc', 'P6_4', 'P6_422', 'P6_5', 'P6_522', 'P6cc', 'P6mm', 'Pa-3', 'Pb11', 'Pb21a', 'Pb21m', 'Pb2b', 'Pb2n', 'Pba2', 'Pbaa', 'Pbab', 'Pbam', 'Pban', 'Pban:1', 'Pban:2', 'Pbc21', 'Pbca', 'Pbcb', 'Pbcm', 'Pbcn', 'Pbm2', 'Pbma', 'Pbmb', 'Pbmm', 'Pbmn', 'Pbn21', 'Pbna', 'Pbnb', 'Pbnm', 'Pbnn', 'Pc11', 'Pc21b', 'Pc21n', 'Pc2a', 'Pc2m', 'Pca21', 'Pca2_1', 'Pcaa', 'Pcab', 'Pcam', 'Pcan', 'Pcc2', 'Pcca', 'Pccb', 'Pccm', 'Pccn', 'Pcm21', 'Pcma', 'Pcmb', 'Pcmm', 'Pcmn', 'Pcn2', 'Pcna', 'Pcna:1', 'Pcna:2', 'Pcnb', 'Pcnm', 'Pcnn', 'Pm-3', 'Pm-3m', 'Pm-3n', 'Pm11', 'Pm21b', 'Pm21n', 'Pm2a', 'Pm2m', 'Pma2', 'Pmaa', 'Pmab', 'Pmam', 'Pman', 'Pmc21', 'Pmc21(2*a,b,c)', 'Pmc2_1', 'Pmca', 'Pmcb', 'Pmcm', 'Pmcn', 'Pmm2', 'Pmma', 'Pmma(2*b+1/4,c,a-1/3)', 'Pmma(2*b,c,a)', 'Pmmb', 'Pmmm', 'Pmmm(2*a,2*b,c)', 'Pmmn', 'Pmmn:1', 'Pmmn:2', 'Pmn21', 'Pmn2_1', 'Pmna', 'Pmnb', 'Pmnm', 'Pmnm:1', 'Pmnm:2', 'Pmnn', 'Pn-3', 'Pn-3:1', 'Pn-3:2', 'Pn-3m', 'Pn-3m:1', 'Pn-3m:2', 'Pn-3n', 'Pn-3n:1', 'Pn-3n:2', 'Pn11', 'Pn21a', 'Pn21m', 'Pn2b', 'Pn2n', 'Pna21', 'Pna2_1', 'Pnaa', 'Pnab', 'Pnam', 'Pnan', 'Pnc2', 'Pnca', 'Pncb', 'Pncb:1', 'Pncb:2', 'Pncm', 'Pncn', 'Pnm21', 'Pnma', 'Pnma(c,a-1/4,b)', 'Pnmb', 'Pnmm', 'Pnmm:1', 'Pnmm:2', 'Pnmn', 'Pnn2', 'Pnna', 'Pnnb', 'Pnnm', 'Pnnn', 'Pnnn:1', 'Pnnn:2', 'R-3', 'R-3:H', 'R-3:R', 'R-3c', 'R-3c:H', 'R-3c:R', 'R-3m', 'R-3m:H', 'R-3m:R', 'R12/c1', 'R3', 'R32', 'R32:H', 'R32:R', 'R3:H', 'R3:R', 'R3c', 'R3c:H', 'R3c:R', 'R3m', 'R3m:H', 'R3m:R'}[source]

                                                                                                  -SYMM_OPS = [{'hall': ' P 1', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z'], 'universal_h_m': 'P1'}, {'hall': '-P 1', 'hermann_mauguin': 'P-1', 'hermann_mauguin_u': 'P-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'P-1', 'symops': ['x,y,z', '-x,-y,-z'], 'universal_h_m': 'P-1'}, {'hall': ' P 2y', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,y,-z'], 'universal_h_m': 'P121'}, {'hall': ' P 2', 'hermann_mauguin': 'P112', 'hermann_mauguin_u': 'P112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,-y,z'], 'universal_h_m': 'P112'}, {'hall': ' P 2x', 'hermann_mauguin': 'P211', 'hermann_mauguin_u': 'P211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', 'x,-y,-z'], 'universal_h_m': 'P211'}, {'hall': ' P 2yb', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,y+1/2,-z'], 'universal_h_m': 'P1211'}, {'hall': ' P 2c', 'hermann_mauguin': 'P1121', 'hermann_mauguin_u': 'P112_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,-y,z+1/2'], 'universal_h_m': 'P1121'}, {'hall': ' P 2xa', 'hermann_mauguin': 'P2111', 'hermann_mauguin_u': 'P2_111', 'ncsym': ['x,y,z', 'x+1/2,-y,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', 'x+1/2,-y,-z'], 'universal_h_m': 'P2111'}, {'hall': ' C 2y', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'C121'}, {'hall': ' A 2y', 'hermann_mauguin': 'A121', 'hermann_mauguin_u': 'A121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'A2', 'symops': ['x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A121'}, {'hall': ' I 2y', 'hermann_mauguin': 'I121', 'hermann_mauguin_u': 'I121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I121'}, {'hall': ' A 2', 'hermann_mauguin': 'A112', 'hermann_mauguin_u': 'A112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'A2', 'symops': ['x,y,z', '-x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2'], 'universal_h_m': 'A112'}, {'hall': ' B 2', 'hermann_mauguin': 'B112', 'hermann_mauguin_u': 'B112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'B2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'B112'}, {'hall': ' I 2', 'hermann_mauguin': 'I112', 'hermann_mauguin_u': 'I112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I112'}, {'hall': ' B 2x', 'hermann_mauguin': 'B211', 'hermann_mauguin_u': 'B211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'B2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2'], 'universal_h_m': 'B211'}, {'hall': ' C 2x', 'hermann_mauguin': 'C211', 'hermann_mauguin_u': 'C211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z'], 'universal_h_m': 'C211'}, {'hall': ' I 2x', 'hermann_mauguin': 'I211', 'hermann_mauguin_u': 'I211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2'], 'universal_h_m': 'I211'}, {'hall': ' P -2y', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,-y,z'], 'universal_h_m': 'P1m1'}, {'hall': ' P -2', 'hermann_mauguin': 'P11m', 'hermann_mauguin_u': 'P11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,y,-z'], 'universal_h_m': 'P11m'}, {'hall': ' P -2x', 'hermann_mauguin': 'Pm11', 'hermann_mauguin_u': 'Pm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', '-x,y,z'], 'universal_h_m': 'Pm11'}, {'hall': ' P -2yc', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x,-y,z+1/2'], 'universal_h_m': 'P1c1'}, {'hall': ' P -2yac', 'hermann_mauguin': 'P1n1', 'hermann_mauguin_u': 'P1n1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P1n1'}, {'hall': ' P -2ya', 'hermann_mauguin': 'P1a1', 'hermann_mauguin_u': 'P1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pa', 'symops': ['x,y,z', 'x+1/2,-y,z'], 'universal_h_m': 'P1a1'}, {'hall': ' P -2a', 'hermann_mauguin': 'P11a', 'hermann_mauguin_u': 'P11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pa', 'symops': ['x,y,z', 'x+1/2,y,-z'], 'universal_h_m': 'P11a'}, {'hall': ' P -2ab', 'hermann_mauguin': 'P11n', 'hermann_mauguin_u': 'P11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P11n'}, {'hall': ' P -2b', 'hermann_mauguin': 'P11b', 'hermann_mauguin_u': 'P11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pb', 'symops': ['x,y,z', 'x,y+1/2,-z'], 'universal_h_m': 'P11b'}, {'hall': ' P -2xb', 'hermann_mauguin': 'Pb11', 'hermann_mauguin_u': 'Pb11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pb', 'symops': ['x,y,z', '-x,y+1/2,z'], 'universal_h_m': 'Pb11'}, {'hall': ' P -2xbc', 'hermann_mauguin': 'Pn11', 'hermann_mauguin_u': 'Pn11', 'ncsym': ['x,y,z', '-x,y+1/2,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Pn11'}, {'hall': ' P -2xc', 'hermann_mauguin': 'Pc11', 'hermann_mauguin_u': 'Pc11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', '-x,y,z+1/2'], 'universal_h_m': 'Pc11'}, {'hall': ' C -2y', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C1m1'}, {'hall': ' A -2y', 'hermann_mauguin': 'A1m1', 'hermann_mauguin_u': 'A1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Am', 'symops': ['x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A1m1'}, {'hall': ' I -2y', 'hermann_mauguin': 'I1m1', 'hermann_mauguin_u': 'I1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I1m1'}, {'hall': ' A -2', 'hermann_mauguin': 'A11m', 'hermann_mauguin_u': 'A11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Am', 'symops': ['x,y,z', 'x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'A11m'}, {'hall': ' B -2', 'hermann_mauguin': 'B11m', 'hermann_mauguin_u': 'B11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Bm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'B11m'}, {'hall': ' I -2', 'hermann_mauguin': 'I11m', 'hermann_mauguin_u': 'I11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I11m'}, {'hall': ' B -2x', 'hermann_mauguin': 'Bm11', 'hermann_mauguin_u': 'Bm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Bm', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Bm11'}, {'hall': ' C -2x', 'hermann_mauguin': 'Cm11', 'hermann_mauguin_u': 'Cm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Cm11'}, {'hall': ' I -2x', 'hermann_mauguin': 'Im11', 'hermann_mauguin_u': 'Im11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Im11'}, {'hall': ' C -2yc', 'hermann_mauguin': 'C1c1', 'hermann_mauguin_u': 'C1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C1c1'}, {'hall': ' A -2yab', 'hermann_mauguin': 'A1n1', 'hermann_mauguin_u': 'A1n1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'An', 'symops': ['x,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'A1n1'}, {'hall': ' I -2ya', 'hermann_mauguin': 'I1a1', 'hermann_mauguin_u': 'I1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ia', 'symops': ['x,y,z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'I1a1'}, {'hall': ' A -2ya', 'hermann_mauguin': 'A1a1', 'hermann_mauguin_u': 'A1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Aa', 'symops': ['x,y,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A1a1'}, {'hall': ' C -2yac', 'hermann_mauguin': 'C1n1', 'hermann_mauguin_u': 'C1n1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cn', 'symops': ['x,y,z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'C1n1'}, {'hall': ' I -2yc', 'hermann_mauguin': 'I1c1', 'hermann_mauguin_u': 'I1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ic', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'I1c1'}, {'hall': ' A -2a', 'hermann_mauguin': 'A11a', 'hermann_mauguin_u': 'A11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'A11a'}, {'hall': ' B -2ab', 'hermann_mauguin': 'B11n', 'hermann_mauguin_u': 'B11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1,y+1/2,-z+1/2'], 'universal_h_m': 'B11n'}, {'hall': ' I -2b', 'hermann_mauguin': 'I11b', 'hermann_mauguin_u': 'I11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ib', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2'], 'universal_h_m': 'I11b'}, {'hall': ' B -2b', 'hermann_mauguin': 'B11b', 'hermann_mauguin_u': 'B11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'B11b'}, {'hall': ' A -2ab', 'hermann_mauguin': 'A11n', 'hermann_mauguin_u': 'A11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'An', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2'], 'universal_h_m': 'A11n'}, {'hall': ' I -2a', 'hermann_mauguin': 'I11a', 'hermann_mauguin_u': 'I11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ia', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2'], 'universal_h_m': 'I11a'}, {'hall': ' B -2xb', 'hermann_mauguin': 'Bb11', 'hermann_mauguin_u': 'Bb11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bb', 'symops': ['x,y,z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Bb11'}, {'hall': ' C -2xac', 'hermann_mauguin': 'Cn11', 'hermann_mauguin_u': 'Cn11', 'ncsym': ['x,y,z', '-x+1/2,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cn', 'symops': ['x,y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1,y+1/2,z+1/2'], 'universal_h_m': 'Cn11'}, {'hall': ' I -2xc', 'hermann_mauguin': 'Ic11', 'hermann_mauguin_u': 'Ic11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ic', 'symops': ['x,y,z', '-x,y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1'], 'universal_h_m': 'Ic11'}, {'hall': ' C -2xc', 'hermann_mauguin': 'Cc11', 'hermann_mauguin_u': 'Cc11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Cc11'}, {'hall': ' B -2xab', 'hermann_mauguin': 'Bn11', 'hermann_mauguin_u': 'Bn11', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bn', 'symops': ['x,y,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1,y+1/2,z+1/2'], 'universal_h_m': 'Bn11'}, {'hall': ' I -2xb', 'hermann_mauguin': 'Ib11', 'hermann_mauguin_u': 'Ib11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ib', 'symops': ['x,y,z', '-x,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1,z+1/2'], 'universal_h_m': 'Ib11'}, {'hall': '-P 2y', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'universal_h_m': 'P12/m1'}, {'hall': '-P 2', 'hermann_mauguin': 'P112/m', 'hermann_mauguin_u': 'P112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'universal_h_m': 'P112/m'}, {'hall': '-P 2x', 'hermann_mauguin': 'P2/m11', 'hermann_mauguin_u': 'P2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'universal_h_m': 'P2/m11'}, {'hall': '-P 2yb', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z'], 'universal_h_m': 'P121/m1'}, {'hall': '-P 2c', 'hermann_mauguin': 'P1121/m', 'hermann_mauguin_u': 'P112_1/m', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z-1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z-1/2'], 'universal_h_m': 'P1121/m'}, {'hall': '-P 2xa', 'hermann_mauguin': 'P21/m11', 'hermann_mauguin_u': 'P2_1/m11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x-1/2,y,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x-1/2,y,z'], 'universal_h_m': 'P21/m11'}, {'hall': '-C 2y', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C12/m1'}, {'hall': '-A 2y', 'hermann_mauguin': 'A12/m1', 'hermann_mauguin_u': 'A12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'A2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A12/m1'}, {'hall': '-I 2y', 'hermann_mauguin': 'I12/m1', 'hermann_mauguin_u': 'I12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I12/m1'}, {'hall': '-A 2', 'hermann_mauguin': 'A112/m', 'hermann_mauguin_u': 'A112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'A2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'A112/m'}, {'hall': '-B 2', 'hermann_mauguin': 'B112/m', 'hermann_mauguin_u': 'B112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'B2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'B112/m'}, {'hall': '-I 2', 'hermann_mauguin': 'I112/m', 'hermann_mauguin_u': 'I112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I112/m'}, {'hall': '-B 2x', 'hermann_mauguin': 'B2/m11', 'hermann_mauguin_u': 'B2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'B2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'B2/m11'}, {'hall': '-C 2x', 'hermann_mauguin': 'C2/m11', 'hermann_mauguin_u': 'C2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C2/m11'}, {'hall': '-I 2x', 'hermann_mauguin': 'I2/m11', 'hermann_mauguin_u': 'I2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'I2/m11'}, {'hall': '-P 2yc', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'universal_h_m': 'P12/c1'}, {'hall': '-P 2yac', 'hermann_mauguin': 'P12/n1', 'hermann_mauguin_u': 'P12/n1', 'ncsym': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'P12/n1'}, {'hall': '-P 2ya', 'hermann_mauguin': 'P12/a1', 'hermann_mauguin_u': 'P12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'universal_h_m': 'P12/a1'}, {'hall': '-P 2a', 'hermann_mauguin': 'P112/a', 'hermann_mauguin_u': 'P112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'universal_h_m': 'P112/a'}, {'hall': '-P 2ab', 'hermann_mauguin': 'P112/n', 'hermann_mauguin_u': 'P112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'universal_h_m': 'P112/n'}, {'hall': '-P 2b', 'hermann_mauguin': 'P112/b', 'hermann_mauguin_u': 'P112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'universal_h_m': 'P112/b'}, {'hall': '-P 2xb', 'hermann_mauguin': 'P2/b11', 'hermann_mauguin_u': 'P2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'universal_h_m': 'P2/b11'}, {'hall': '-P 2xbc', 'hermann_mauguin': 'P2/n11', 'hermann_mauguin_u': 'P2/n11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,-y,-z', '-x,y-1/2,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,-y,-z', '-x,y-1/2,z-1/2'], 'universal_h_m': 'P2/n11'}, {'hall': '-P 2xc', 'hermann_mauguin': 'P2/c11', 'hermann_mauguin_u': 'P2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'universal_h_m': 'P2/c11'}, {'hall': '-P 2ybc', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'P121/c1'}, {'hall': '-P 2yn', 'hermann_mauguin': 'P121/n1', 'hermann_mauguin_u': 'P12_1/n1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,-y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'P121/n1'}, {'hall': '-P 2yab', 'hermann_mauguin': 'P121/a1', 'hermann_mauguin_u': 'P12_1/a1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/a', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'P121/a1'}, {'hall': '-P 2ac', 'hermann_mauguin': 'P1121/a', 'hermann_mauguin_u': 'P112_1/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/a', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2'], 'universal_h_m': 'P1121/a'}, {'hall': '-P 2n', 'hermann_mauguin': 'P1121/n', 'hermann_mauguin_u': 'P112_1/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2'], 'universal_h_m': 'P1121/n'}, {'hall': '-P 2bc', 'hermann_mauguin': 'P1121/b', 'hermann_mauguin_u': 'P112_1/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/b', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2'], 'universal_h_m': 'P1121/b'}, {'hall': '-P 2xab', 'hermann_mauguin': 'P21/b11', 'hermann_mauguin_u': 'P2_1/b11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/b', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'universal_h_m': 'P21/b11'}, {'hall': '-P 2xn', 'hermann_mauguin': 'P21/n11', 'hermann_mauguin_u': 'P2_1/n11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', '-x-1/2,y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', '-x-1/2,y-1/2,z-1/2'], 'universal_h_m': 'P21/n11'}, {'hall': '-P 2xac', 'hermann_mauguin': 'P21/c11', 'hermann_mauguin_u': 'P2_1/c11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'universal_h_m': 'P21/c11'}, {'hall': '-C 2yc', 'hermann_mauguin': 'C12/c1', 'hermann_mauguin_u': 'C12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'C12/c1'}, {'hall': '-A 2yab', 'hermann_mauguin': 'A12/n1', 'hermann_mauguin_u': 'A12/n1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/n', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'A12/n1'}, {'hall': '-I 2ya', 'hermann_mauguin': 'I12/a1', 'hermann_mauguin_u': 'I12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'I12/a1'}, {'hall': '-A 2ya', 'hermann_mauguin': 'A12/a1', 'hermann_mauguin_u': 'A12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A12/a1'}, {'hall': '-C 2yac', 'hermann_mauguin': 'C12/n1', 'hermann_mauguin_u': 'C12/n1', 'ncsym': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/n', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'C12/n1'}, {'hall': '-I 2yc', 'hermann_mauguin': 'I12/c1', 'hermann_mauguin_u': 'I12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'I12/c1'}, {'hall': '-A 2a', 'hermann_mauguin': 'A112/a', 'hermann_mauguin_u': 'A112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2'], 'universal_h_m': 'A112/a'}, {'hall': '-B 2ab', 'hermann_mauguin': 'B112/n', 'hermann_mauguin_u': 'B112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2'], 'universal_h_m': 'B112/n'}, {'hall': '-I 2b', 'hermann_mauguin': 'I112/b', 'hermann_mauguin_u': 'I112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'I112/b'}, {'hall': '-B 2b', 'hermann_mauguin': 'B112/b', 'hermann_mauguin_u': 'B112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2'], 'universal_h_m': 'B112/b'}, {'hall': '-A 2ab', 'hermann_mauguin': 'A112/n', 'hermann_mauguin_u': 'A112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2'], 'universal_h_m': 'A112/n'}, {'hall': '-I 2a', 'hermann_mauguin': 'I112/a', 'hermann_mauguin_u': 'I112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'I112/a'}, {'hall': '-B 2xb', 'hermann_mauguin': 'B2/b11', 'hermann_mauguin_u': 'B2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y-1/2,z+1/2'], 'universal_h_m': 'B2/b11'}, {'hall': '-C 2xac', 'hermann_mauguin': 'C2/n11', 'hermann_mauguin_u': 'C2/n11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/n', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2', 'x+1/2,y+1/2,z', 'x+1,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x,y+1/2,z-1/2'], 'universal_h_m': 'C2/n11'}, {'hall': '-I 2xc', 'hermann_mauguin': 'I2/c11', 'hermann_mauguin_u': 'I2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z'], 'universal_h_m': 'I2/c11'}, {'hall': '-C 2xc', 'hermann_mauguin': 'C2/c11', 'hermann_mauguin_u': 'C2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z-1/2'], 'universal_h_m': 'C2/c11'}, {'hall': '-B 2xab', 'hermann_mauguin': 'B2/n11', 'hermann_mauguin_u': 'B2/n11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/n', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z', 'x+1/2,y,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x,y-1/2,z+1/2'], 'universal_h_m': 'B2/n11'}, {'hall': '-I 2xb', 'hermann_mauguin': 'I2/b11', 'hermann_mauguin_u': 'I2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'I2/b11'}, {'hall': ' P 2 2', 'hermann_mauguin': 'P222', 'hermann_mauguin_u': 'P222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 16, 'point_group': '222', 'schoenflies': 'D2^1', 'short_h_m': 'P222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'universal_h_m': 'P222'}, {'hall': ' P 2c 2', 'hermann_mauguin': 'P2221', 'hermann_mauguin_u': 'P222_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P222_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'universal_h_m': 'P2221'}, {'hall': ' P 2a 2a', 'hermann_mauguin': 'P2122', 'hermann_mauguin_u': 'P2_122', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P2_122', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'universal_h_m': 'P2122'}, {'hall': ' P 2 2b', 'hermann_mauguin': 'P2212', 'hermann_mauguin_u': 'P22_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P22_12', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'universal_h_m': 'P2212'}, {'hall': ' P 2 2ab', 'hermann_mauguin': 'P21212', 'hermann_mauguin_u': 'P2_12_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P2_12_12', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'P21212'}, {'hall': ' P 2bc 2', 'hermann_mauguin': 'P22121', 'hermann_mauguin_u': 'P22_12_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P22_12_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'P22121'}, {'hall': ' P 2ac 2ac', 'hermann_mauguin': 'P21221', 'hermann_mauguin_u': 'P2_122_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P2_122_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z'], 'universal_h_m': 'P21221'}, {'hall': ' P 2ac 2ab', 'hermann_mauguin': 'P212121', 'hermann_mauguin_u': 'P2_12_12_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2'], 'number': 19, 'point_group': '222', 'schoenflies': 'D2^4', 'short_h_m': 'P2_12_12_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'P212121'}, {'hall': ' C 2c 2', 'hermann_mauguin': 'C2221', 'hermann_mauguin_u': 'C222_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'C222_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'C2221'}, {'hall': ' A 2a 2a', 'hermann_mauguin': 'A2122', 'hermann_mauguin_u': 'A2_122', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'A2_122', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A2122'}, {'hall': ' B 2 2b', 'hermann_mauguin': 'B2212', 'hermann_mauguin_u': 'B22_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'B22_12', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'B2212'}, {'hall': ' C 2 2', 'hermann_mauguin': 'C222', 'hermann_mauguin_u': 'C222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'C222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'C222'}, {'hall': ' A 2 2', 'hermann_mauguin': 'A222', 'hermann_mauguin_u': 'A222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'A222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A222'}, {'hall': ' B 2 2', 'hermann_mauguin': 'B222', 'hermann_mauguin_u': 'B222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'B222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'B222'}, {'hall': ' F 2 2', 'hermann_mauguin': 'F222', 'hermann_mauguin_u': 'F222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 22, 'point_group': '222', 'schoenflies': 'D2^7', 'short_h_m': 'F222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'F222'}, {'hall': ' I 2 2', 'hermann_mauguin': 'I222', 'hermann_mauguin_u': 'I222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 23, 'point_group': '222', 'schoenflies': 'D2^8', 'short_h_m': 'I222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I222'}, {'hall': ' I 2b 2c', 'hermann_mauguin': 'I212121', 'hermann_mauguin_u': 'I2_12_12_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2'], 'number': 24, 'point_group': '222', 'schoenflies': 'D2^9', 'short_h_m': 'I2_12_12_1', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1'], 'universal_h_m': 'I212121'}, {'hall': ' P 2 -2', 'hermann_mauguin': 'Pmm2', 'hermann_mauguin_u': 'Pmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'Pmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmm2'}, {'hall': ' P -2 2', 'hermann_mauguin': 'P2mm', 'hermann_mauguin_u': 'P2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'P2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'universal_h_m': 'P2mm'}, {'hall': ' P -2 -2', 'hermann_mauguin': 'Pm2m', 'hermann_mauguin_u': 'Pm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'Pm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'universal_h_m': 'Pm2m'}, {'hall': ' P 2c -2', 'hermann_mauguin': 'Pmc21', 'hermann_mauguin_u': 'Pmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pmc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'universal_h_m': 'Pmc21'}, {'hall': ' P 2c -2c', 'hermann_mauguin': 'Pcm21', 'hermann_mauguin_u': 'Pcm2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pcm2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pcm21'}, {'hall': ' P -2a 2a', 'hermann_mauguin': 'P21ma', 'hermann_mauguin_u': 'P2_1ma', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'P2_1ma', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'universal_h_m': 'P21ma'}, {'hall': ' P -2 2a', 'hermann_mauguin': 'P21am', 'hermann_mauguin_u': 'P2_1am', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'P2_1am', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'P21am'}, {'hall': ' P -2 -2b', 'hermann_mauguin': 'Pb21m', 'hermann_mauguin_u': 'Pb2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pb2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pb21m'}, {'hall': ' P -2b -2', 'hermann_mauguin': 'Pm21b', 'hermann_mauguin_u': 'Pm2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pm2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pm21b'}, {'hall': ' P 2 -2c', 'hermann_mauguin': 'Pcc2', 'hermann_mauguin_u': 'Pcc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'Pcc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Pcc2'}, {'hall': ' P -2a 2', 'hermann_mauguin': 'P2aa', 'hermann_mauguin_u': 'P2aa', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'P2aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'P2aa'}, {'hall': ' P -2b -2b', 'hermann_mauguin': 'Pb2b', 'hermann_mauguin_u': 'Pb2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'Pb2b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'universal_h_m': 'Pb2b'}, {'hall': ' P 2 -2a', 'hermann_mauguin': 'Pma2', 'hermann_mauguin_u': 'Pma2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pma2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'universal_h_m': 'Pma2'}, {'hall': ' P 2 -2b', 'hermann_mauguin': 'Pbm2', 'hermann_mauguin_u': 'Pbm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pbm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'Pbm2'}, {'hall': ' P -2b 2', 'hermann_mauguin': 'P2mb', 'hermann_mauguin_u': 'P2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'P2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'universal_h_m': 'P2mb'}, {'hall': ' P -2c 2', 'hermann_mauguin': 'P2cm', 'hermann_mauguin_u': 'P2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'P2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'P2cm'}, {'hall': ' P -2c -2c', 'hermann_mauguin': 'Pc2m', 'hermann_mauguin_u': 'Pc2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pc2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pc2m'}, {'hall': ' P -2a -2a', 'hermann_mauguin': 'Pm2a', 'hermann_mauguin_u': 'Pm2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pm2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'universal_h_m': 'Pm2a'}, {'hall': ' P 2c -2ac', 'hermann_mauguin': 'Pca21', 'hermann_mauguin_u': 'Pca2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pca2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'Pca21'}, {'hall': ' P 2c -2b', 'hermann_mauguin': 'Pbc21', 'hermann_mauguin_u': 'Pbc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pbc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pbc21'}, {'hall': ' P -2b 2a', 'hermann_mauguin': 'P21ab', 'hermann_mauguin_u': 'P2_1ab', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'P2_1ab', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P21ab'}, {'hall': ' P -2ac 2a', 'hermann_mauguin': 'P21ca', 'hermann_mauguin_u': 'P2_1ca', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z', 'x,-y,z+1/2'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'P2_1ca', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'P21ca'}, {'hall': ' P -2bc -2c', 'hermann_mauguin': 'Pc21b', 'hermann_mauguin_u': 'Pc2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pc2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pc21b'}, {'hall': ' P -2a -2ab', 'hermann_mauguin': 'Pb21a', 'hermann_mauguin_u': 'Pb2_1a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pb2_1a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pb21a'}, {'hall': ' P 2 -2bc', 'hermann_mauguin': 'Pnc2', 'hermann_mauguin_u': 'Pnc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pnc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pnc2'}, {'hall': ' P 2 -2ac', 'hermann_mauguin': 'Pcn2', 'hermann_mauguin_u': 'Pcn2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pcn2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pcn2'}, {'hall': ' P -2ac 2', 'hermann_mauguin': 'P2na', 'hermann_mauguin_u': 'P2na', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'P2na', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P2na'}, {'hall': ' P -2ab 2', 'hermann_mauguin': 'P2an', 'hermann_mauguin_u': 'P2an', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'P2an', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P2an'}, {'hall': ' P -2ab -2ab', 'hermann_mauguin': 'Pb2n', 'hermann_mauguin_u': 'Pb2n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pb2n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'universal_h_m': 'Pb2n'}, {'hall': ' P -2bc -2bc', 'hermann_mauguin': 'Pn2b', 'hermann_mauguin_u': 'Pn2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y,-z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pn2b', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pn2b'}, {'hall': ' P 2ac -2', 'hermann_mauguin': 'Pmn21', 'hermann_mauguin_u': 'Pmn2_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pmn2_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmn21'}, {'hall': ' P 2bc -2bc', 'hermann_mauguin': 'Pnm21', 'hermann_mauguin_u': 'Pnm2_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pnm2_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pnm21'}, {'hall': ' P -2ab 2ab', 'hermann_mauguin': 'P21mn', 'hermann_mauguin_u': 'P2_1mn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x,-y,z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'P2_1mn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x,-y,z'], 'universal_h_m': 'P21mn'}, {'hall': ' P -2 2ac', 'hermann_mauguin': 'P21nm', 'hermann_mauguin_u': 'P2_1nm', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'P2_1nm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P21nm'}, {'hall': ' P -2 -2bc', 'hermann_mauguin': 'Pn21m', 'hermann_mauguin_u': 'Pn2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pn2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Pn21m'}, {'hall': ' P -2ab -2', 'hermann_mauguin': 'Pm21n', 'hermann_mauguin_u': 'Pm2_1n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pm2_1n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Pm21n'}, {'hall': ' P 2 -2ab', 'hermann_mauguin': 'Pba2', 'hermann_mauguin_u': 'Pba2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'Pba2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pba2'}, {'hall': ' P -2bc 2', 'hermann_mauguin': 'P2cb', 'hermann_mauguin_u': 'P2cb', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', 'x,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'P2cb', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', 'x,-y,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P2cb'}, {'hall': ' P -2ac -2ac', 'hermann_mauguin': 'Pc2a', 'hermann_mauguin_u': 'Pc2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'Pc2a', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pc2a'}, {'hall': ' P 2c -2n', 'hermann_mauguin': 'Pna21', 'hermann_mauguin_u': 'Pna2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pna2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pna21'}, {'hall': ' P 2c -2ab', 'hermann_mauguin': 'Pbn21', 'hermann_mauguin_u': 'Pbn2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pbn2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pbn21'}, {'hall': ' P -2bc 2a', 'hermann_mauguin': 'P21nb', 'hermann_mauguin_u': 'P2_1nb', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'P2_1nb', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P21nb'}, {'hall': ' P -2n 2a', 'hermann_mauguin': 'P21cn', 'hermann_mauguin_u': 'P2_1cn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'P2_1cn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P21cn'}, {'hall': ' P -2n -2ac', 'hermann_mauguin': 'Pc21n', 'hermann_mauguin_u': 'Pc2_1n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pc2_1n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pc21n'}, {'hall': ' P -2ac -2n', 'hermann_mauguin': 'Pn21a', 'hermann_mauguin_u': 'Pn2_1a', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pn2_1a', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pn21a'}, {'hall': ' P 2 -2n', 'hermann_mauguin': 'Pnn2', 'hermann_mauguin_u': 'Pnn2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'Pnn2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pnn2'}, {'hall': ' P -2n 2', 'hermann_mauguin': 'P2nn', 'hermann_mauguin_u': 'P2nn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'P2nn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P2nn'}, {'hall': ' P -2n -2n', 'hermann_mauguin': 'Pn2n', 'hermann_mauguin_u': 'Pn2n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y,-z'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'Pn2n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pn2n'}, {'hall': ' C 2 -2', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmm2'}, {'hall': ' A -2 2', 'hermann_mauguin': 'A2mm', 'hermann_mauguin_u': 'A2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'A2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A2mm'}, {'hall': ' B -2 -2', 'hermann_mauguin': 'Bm2m', 'hermann_mauguin_u': 'Bm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Bm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'Bm2m'}, {'hall': ' C 2c -2', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Cmc21'}, {'hall': ' C 2c -2c', 'hermann_mauguin': 'Ccm21', 'hermann_mauguin_u': 'Ccm2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Ccm2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccm21'}, {'hall': ' A -2a 2a', 'hermann_mauguin': 'A21ma', 'hermann_mauguin_u': 'A2_1ma', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'A2_1ma', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A21ma'}, {'hall': ' A -2 2a', 'hermann_mauguin': 'A21am', 'hermann_mauguin_u': 'A2_1am', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'A2_1am', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A21am'}, {'hall': ' B -2 -2b', 'hermann_mauguin': 'Bb21m', 'hermann_mauguin_u': 'Bb2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Bb2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Bb21m'}, {'hall': ' B -2b -2', 'hermann_mauguin': 'Bm21b', 'hermann_mauguin_u': 'Bm2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Bm2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Bm21b'}, {'hall': ' C 2 -2c', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ccc2'}, {'hall': ' A -2a 2', 'hermann_mauguin': 'A2aa', 'hermann_mauguin_u': 'A2aa', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'A2aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A2aa'}, {'hall': ' B -2b -2b', 'hermann_mauguin': 'Bb2b', 'hermann_mauguin_u': 'Bb2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Bb2b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'Bb2b'}, {'hall': ' A 2 -2', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Amm2'}, {'hall': ' B 2 -2', 'hermann_mauguin': 'Bmm2', 'hermann_mauguin_u': 'Bmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Bmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bmm2'}, {'hall': ' B -2 2', 'hermann_mauguin': 'B2mm', 'hermann_mauguin_u': 'B2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'B2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'B2mm'}, {'hall': ' C -2 2', 'hermann_mauguin': 'C2mm', 'hermann_mauguin_u': 'C2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'C2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C2mm'}, {'hall': ' C -2 -2', 'hermann_mauguin': 'Cm2m', 'hermann_mauguin_u': 'Cm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Cm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cm2m'}, {'hall': ' A -2 -2', 'hermann_mauguin': 'Am2m', 'hermann_mauguin_u': 'Am2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Am2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Am2m'}, {'hall': ' A 2 -2b', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1,z+1/2', 'x,-y+1,z+1/2'], 'universal_h_m': 'Aem2'}, {'hall': ' B 2 -2a', 'hermann_mauguin': 'Bme2', 'hermann_mauguin_u': 'Bme2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Bme2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1,y,z+1/2', 'x+1,-y,z+1/2'], 'universal_h_m': 'Bme2'}, {'hall': ' B -2a 2', 'hermann_mauguin': 'B2em', 'hermann_mauguin_u': 'B2em', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'B2em', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', 'x+1,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1,-y,z+1/2'], 'universal_h_m': 'B2em'}, {'hall': ' C -2a 2', 'hermann_mauguin': 'C2me', 'hermann_mauguin_u': 'C2me', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'C2me', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1,-y+1/2,z'], 'universal_h_m': 'C2me'}, {'hall': ' C -2a -2a', 'hermann_mauguin': 'Cm2e', 'hermann_mauguin_u': 'Cm2e', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Cm2e', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z', '-x+1,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cm2e'}, {'hall': ' A -2b -2b', 'hermann_mauguin': 'Ae2m', 'hermann_mauguin_u': 'Ae2m', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Ae2m', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1,-z+1/2', '-x,y+1,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Ae2m'}, {'hall': ' A 2 -2a', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ama2'}, {'hall': ' B 2 -2b', 'hermann_mauguin': 'Bbm2', 'hermann_mauguin_u': 'Bbm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Bbm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Bbm2'}, {'hall': ' B -2b 2', 'hermann_mauguin': 'B2mb', 'hermann_mauguin_u': 'B2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'B2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'B2mb'}, {'hall': ' C -2c 2', 'hermann_mauguin': 'C2cm', 'hermann_mauguin_u': 'C2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'C2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C2cm'}, {'hall': ' C -2c -2c', 'hermann_mauguin': 'Cc2m', 'hermann_mauguin_u': 'Cc2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Cc2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cc2m'}, {'hall': ' A -2a -2a', 'hermann_mauguin': 'Am2a', 'hermann_mauguin_u': 'Am2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Am2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Am2a'}, {'hall': ' A 2 -2ab', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Aea2'}, {'hall': ' B 2 -2ab', 'hermann_mauguin': 'Bbe2', 'hermann_mauguin_u': 'Bbe2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Bbe2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Bbe2'}, {'hall': ' B -2ab 2', 'hermann_mauguin': 'B2eb', 'hermann_mauguin_u': 'B2eb', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'B2eb', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'B2eb'}, {'hall': ' C -2ac 2', 'hermann_mauguin': 'C2eb', 'hermann_mauguin_u': 'C2eb', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'C2eb', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'C2eb'}, {'hall': ' C -2ac -2ac', 'hermann_mauguin': 'Cc2e', 'hermann_mauguin_u': 'Cc2e', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Cc2e', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cc2e'}, {'hall': ' A -2ab -2ab', 'hermann_mauguin': 'Ae2a', 'hermann_mauguin_u': 'Ae2a', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Ae2a', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Ae2a'}, {'hall': ' F 2 -2', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmm2'}, {'hall': ' F -2 2', 'hermann_mauguin': 'F2mm', 'hermann_mauguin_u': 'F2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'F2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'F2mm'}, {'hall': ' F -2 -2', 'hermann_mauguin': 'Fm2m', 'hermann_mauguin_u': 'Fm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Fm2m'}, {'hall': ' F 2 -2d', 'hermann_mauguin': 'Fdd2', 'hermann_mauguin_u': 'Fdd2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/4,y+1/4,z+1/4', 'x+3/4,-y+3/4,z+1/4'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'Fdd2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/4,y+1/4,z+1/4', 'x+3/4,-y+3/4,z+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/4,y+3/4,z+3/4', 'x+3/4,-y+5/4,z+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+3/4,y+1/4,z+3/4', 'x+5/4,-y+3/4,z+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+3/4,y+3/4,z+1/4', 'x+5/4,-y+5/4,z+1/4'], 'universal_h_m': 'Fdd2'}, {'hall': ' F -2d 2', 'hermann_mauguin': 'F2dd', 'hermann_mauguin_u': 'F2dd', 'ncsym': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', 'x,-y,-z', 'x+1/4,-y+1/4,z+1/4'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'F2dd', 'symops': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', 'x,-y,-z', 'x+1/4,-y+1/4,z+1/4', 'x,y+1/2,z+1/2', 'x+1/4,y+3/4,-z+3/4', 'x,-y+1/2,-z+1/2', 'x+1/4,-y+3/4,z+3/4', 'x+1/2,y,z+1/2', 'x+3/4,y+1/4,-z+3/4', 'x+1/2,-y,-z+1/2', 'x+3/4,-y+1/4,z+3/4', 'x+1/2,y+1/2,z', 'x+3/4,y+3/4,-z+1/4', 'x+1/2,-y+1/2,-z', 'x+3/4,-y+3/4,z+1/4'], 'universal_h_m': 'F2dd'}, {'hall': ' F -2d -2d', 'hermann_mauguin': 'Fd2d', 'hermann_mauguin_u': 'Fd2d', 'ncsym': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', '-x+1/2,y+1/2,-z'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'Fd2d', 'symops': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', '-x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', '-x+1/2,y+1,-z+1/2', 'x+1/2,y,z+1/2', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', '-x+1,y+1/2,-z+1/2', 'x+1/2,y+1/2,z', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', '-x+1,y+1,-z'], 'universal_h_m': 'Fd2d'}, {'hall': ' I 2 -2', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Imm2'}, {'hall': ' I -2 2', 'hermann_mauguin': 'I2mm', 'hermann_mauguin_u': 'I2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'I2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I2mm'}, {'hall': ' I -2 -2', 'hermann_mauguin': 'Im2m', 'hermann_mauguin_u': 'Im2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Im2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Im2m'}, {'hall': ' I 2 -2c', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'Iba2'}, {'hall': ' I -2a 2', 'hermann_mauguin': 'I2cb', 'hermann_mauguin_u': 'I2cb', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'I2cb', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'I2cb'}, {'hall': ' I -2b -2b', 'hermann_mauguin': 'Ic2a', 'hermann_mauguin_u': 'Ic2a', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Ic2a', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Ic2a'}, {'hall': ' I 2 -2a', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Ima2'}, {'hall': ' I 2 -2b', 'hermann_mauguin': 'Ibm2', 'hermann_mauguin_u': 'Ibm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ibm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Ibm2'}, {'hall': ' I -2b 2', 'hermann_mauguin': 'I2mb', 'hermann_mauguin_u': 'I2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'I2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'I2mb'}, {'hall': ' I -2c 2', 'hermann_mauguin': 'I2cm', 'hermann_mauguin_u': 'I2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'I2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'I2cm'}, {'hall': ' I -2c -2c', 'hermann_mauguin': 'Ic2m', 'hermann_mauguin_u': 'Ic2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ic2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1', '-x+1/2,y+1/2,z+1', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Ic2m'}, {'hall': ' I -2a -2a', 'hermann_mauguin': 'Im2a', 'hermann_mauguin_u': 'Im2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Im2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Im2a'}, {'hall': '-P 2 2', 'hermann_mauguin': 'Pmmm', 'hermann_mauguin_u': 'Pmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 47, 'point_group': 'mmm', 'schoenflies': 'D2h^1', 'short_h_m': 'Pmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmmm'}, {'hall': ' P 2 2 -1n', 'hermann_mauguin': 'Pnnn', 'hermann_mauguin_u': 'Pnnn', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 48, 'point_group': 'mmm', 'schoenflies': 'D2h^2', 'short_h_m': 'Pnnn', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pnnn:1'}, {'hall': '-P 2ab 2bc', 'hermann_mauguin': 'Pnnn', 'hermann_mauguin_u': 'Pnnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 48, 'point_group': 'mmm', 'schoenflies': 'D2h^2', 'short_h_m': 'Pnnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pnnn:2'}, {'hall': '-P 2 2c', 'hermann_mauguin': 'Pccm', 'hermann_mauguin_u': 'Pccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pccm'}, {'hall': '-P 2a 2', 'hermann_mauguin': 'Pmaa', 'hermann_mauguin_u': 'Pmaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pmaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pmaa'}, {'hall': '-P 2b 2b', 'hermann_mauguin': 'Pbmb', 'hermann_mauguin_u': 'Pbmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pbmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'universal_h_m': 'Pbmb'}, {'hall': ' P 2 2 -1ab', 'hermann_mauguin': 'Pban', 'hermann_mauguin_u': 'Pban', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pban', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pban:1'}, {'hall': '-P 2ab 2b', 'hermann_mauguin': 'Pban', 'hermann_mauguin_u': 'Pban', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pban', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pban:2'}, {'hall': ' P 2 2 -1bc', 'hermann_mauguin': 'Pncb', 'hermann_mauguin_u': 'Pncb', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pncb', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pncb:1'}, {'hall': '-P 2b 2bc', 'hermann_mauguin': 'Pncb', 'hermann_mauguin_u': 'Pncb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z-1/2', 'x,-y,z-1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pncb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pncb:2'}, {'hall': ' P 2 2 -1ac', 'hermann_mauguin': 'Pcna', 'hermann_mauguin_u': 'Pcna', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pcna', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pcna:1'}, {'hall': '-P 2a 2c', 'hermann_mauguin': 'Pcna', 'hermann_mauguin_u': 'Pcna', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pcna', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pcna:2'}, {'hall': '-P 2a 2a', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'universal_h_m': 'Pmma'}, {'hall': '-P 2b 2', 'hermann_mauguin': 'Pmmb', 'hermann_mauguin_u': 'Pmmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pmmb'}, {'hall': '-P 2 2b', 'hermann_mauguin': 'Pbmm', 'hermann_mauguin_u': 'Pbmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pbmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pbmm'}, {'hall': '-P 2c 2c', 'hermann_mauguin': 'Pcmm', 'hermann_mauguin_u': 'Pcmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pcmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pcmm'}, {'hall': '-P 2c 2', 'hermann_mauguin': 'Pmcm', 'hermann_mauguin_u': 'Pmcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pmcm'}, {'hall': '-P 2 2a', 'hermann_mauguin': 'Pmam', 'hermann_mauguin_u': 'Pmam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pmam'}, {'hall': '-P 2a 2bc', 'hermann_mauguin': 'Pnna', 'hermann_mauguin_u': 'Pnna', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnna', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pnna'}, {'hall': '-P 2b 2n', 'hermann_mauguin': 'Pnnb', 'hermann_mauguin_u': 'Pnnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnnb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pnnb'}, {'hall': '-P 2n 2b', 'hermann_mauguin': 'Pbnn', 'hermann_mauguin_u': 'Pbnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pbnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pbnn'}, {'hall': '-P 2ab 2c', 'hermann_mauguin': 'Pcnn', 'hermann_mauguin_u': 'Pcnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pcnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pcnn'}, {'hall': '-P 2ab 2n', 'hermann_mauguin': 'Pncn', 'hermann_mauguin_u': 'Pncn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pncn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pncn'}, {'hall': '-P 2n 2bc', 'hermann_mauguin': 'Pnan', 'hermann_mauguin_u': 'Pnan', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y,z'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnan', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pnan'}, {'hall': '-P 2ac 2', 'hermann_mauguin': 'Pmna', 'hermann_mauguin_u': 'Pmna', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pmna', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pmna'}, {'hall': '-P 2bc 2bc', 'hermann_mauguin': 'Pnmb', 'hermann_mauguin_u': 'Pnmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pnmb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pnmb'}, {'hall': '-P 2ab 2ab', 'hermann_mauguin': 'Pbmn', 'hermann_mauguin_u': 'Pbmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pbmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'universal_h_m': 'Pbmn'}, {'hall': '-P 2 2ac', 'hermann_mauguin': 'Pcnm', 'hermann_mauguin_u': 'Pcnm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pcnm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pcnm'}, {'hall': '-P 2 2bc', 'hermann_mauguin': 'Pncm', 'hermann_mauguin_u': 'Pncm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pncm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pncm'}, {'hall': '-P 2ab 2', 'hermann_mauguin': 'Pman', 'hermann_mauguin_u': 'Pman', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pman', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pman'}, {'hall': '-P 2a 2ac', 'hermann_mauguin': 'Pcca', 'hermann_mauguin_u': 'Pcca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pcca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pcca'}, {'hall': '-P 2b 2c', 'hermann_mauguin': 'Pccb', 'hermann_mauguin_u': 'Pccb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pccb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pccb'}, {'hall': '-P 2a 2b', 'hermann_mauguin': 'Pbaa', 'hermann_mauguin_u': 'Pbaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pbaa'}, {'hall': '-P 2ac 2c', 'hermann_mauguin': 'Pcaa', 'hermann_mauguin_u': 'Pcaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pcaa', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pcaa'}, {'hall': '-P 2bc 2b', 'hermann_mauguin': 'Pbcb', 'hermann_mauguin_u': 'Pbcb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z', 'x,-y,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbcb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pbcb'}, {'hall': '-P 2b 2ab', 'hermann_mauguin': 'Pbab', 'hermann_mauguin_u': 'Pbab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pbab'}, {'hall': '-P 2 2ab', 'hermann_mauguin': 'Pbam', 'hermann_mauguin_u': 'Pbam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pbam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pbam'}, {'hall': '-P 2bc 2', 'hermann_mauguin': 'Pmcb', 'hermann_mauguin_u': 'Pmcb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z', 'x,-y-1/2,z-1/2'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pmcb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pmcb'}, {'hall': '-P 2ac 2ac', 'hermann_mauguin': 'Pcma', 'hermann_mauguin_u': 'Pcma', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pcma', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pcma'}, {'hall': '-P 2ab 2ac', 'hermann_mauguin': 'Pccn', 'hermann_mauguin_u': 'Pccn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pccn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pccn'}, {'hall': '-P 2ac 2bc', 'hermann_mauguin': 'Pnaa', 'hermann_mauguin_u': 'Pnaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pnaa', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pnaa'}, {'hall': '-P 2bc 2ab', 'hermann_mauguin': 'Pbnb', 'hermann_mauguin_u': 'Pbnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y,z-1/2'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pbnb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pbnb'}, {'hall': '-P 2c 2b', 'hermann_mauguin': 'Pbcm', 'hermann_mauguin_u': 'Pbcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z', 'x,-y-1/2,z-1/2'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pbcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pbcm'}, {'hall': '-P 2c 2ac', 'hermann_mauguin': 'Pcam', 'hermann_mauguin_u': 'Pcam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pcam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pcam'}, {'hall': '-P 2ac 2a', 'hermann_mauguin': 'Pmca', 'hermann_mauguin_u': 'Pmca', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z', 'x,-y,z-1/2'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pmca', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pmca'}, {'hall': '-P 2b 2a', 'hermann_mauguin': 'Pmab', 'hermann_mauguin_u': 'Pmab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z', 'x-1/2,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pmab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pmab'}, {'hall': '-P 2a 2ab', 'hermann_mauguin': 'Pbma', 'hermann_mauguin_u': 'Pbma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z', 'x,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pbma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pbma'}, {'hall': '-P 2bc 2c', 'hermann_mauguin': 'Pcmb', 'hermann_mauguin_u': 'Pcmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z-1/2', 'x,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pcmb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pcmb'}, {'hall': '-P 2 2n', 'hermann_mauguin': 'Pnnm', 'hermann_mauguin_u': 'Pnnm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pnnm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pnnm'}, {'hall': '-P 2n 2', 'hermann_mauguin': 'Pmnn', 'hermann_mauguin_u': 'Pmnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pmnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pmnn'}, {'hall': '-P 2n 2n', 'hermann_mauguin': 'Pnmn', 'hermann_mauguin_u': 'Pnmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y,z'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pnmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pnmn'}, {'hall': ' P 2 2ab -1ab', 'hermann_mauguin': 'Pmmn', 'hermann_mauguin_u': 'Pmmn', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmmn', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmmn:1'}, {'hall': '-P 2ab 2a', 'hermann_mauguin': 'Pmmn', 'hermann_mauguin_u': 'Pmmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z', 'x,-y-1/2,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pmmn:2'}, {'hall': ' P 2bc 2 -1bc', 'hermann_mauguin': 'Pnmm', 'hermann_mauguin_u': 'Pnmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pnmm', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pnmm:1'}, {'hall': '-P 2c 2bc', 'hermann_mauguin': 'Pnmm', 'hermann_mauguin_u': 'Pnmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y-1/2,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pnmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pnmm:2'}, {'hall': ' P 2ac 2ac -1ac', 'hermann_mauguin': 'Pmnm', 'hermann_mauguin_u': 'Pmnm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmnm', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmnm:1'}, {'hall': '-P 2c 2a', 'hermann_mauguin': 'Pmnm', 'hermann_mauguin_u': 'Pmnm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y,z-1/2'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmnm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pmnm:2'}, {'hall': '-P 2n 2ab', 'hermann_mauguin': 'Pbcn', 'hermann_mauguin_u': 'Pbcn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pbcn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pbcn'}, {'hall': '-P 2n 2c', 'hermann_mauguin': 'Pcan', 'hermann_mauguin_u': 'Pcan', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pcan', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pcan'}, {'hall': '-P 2a 2n', 'hermann_mauguin': 'Pnca', 'hermann_mauguin_u': 'Pnca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pnca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pnca'}, {'hall': '-P 2bc 2n', 'hermann_mauguin': 'Pnab', 'hermann_mauguin_u': 'Pnab', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pnab', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pnab'}, {'hall': '-P 2ac 2b', 'hermann_mauguin': 'Pbna', 'hermann_mauguin_u': 'Pbna', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pbna', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pbna'}, {'hall': '-P 2b 2ac', 'hermann_mauguin': 'Pcnb', 'hermann_mauguin_u': 'Pcnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pcnb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pcnb'}, {'hall': '-P 2ac 2ab', 'hermann_mauguin': 'Pbca', 'hermann_mauguin_u': 'Pbca', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2'], 'number': 61, 'point_group': 'mmm', 'schoenflies': 'D2h^15', 'short_h_m': 'Pbca', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pbca'}, {'hall': '-P 2bc 2ac', 'hermann_mauguin': 'Pcab', 'hermann_mauguin_u': 'Pcab', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 61, 'point_group': 'mmm', 'schoenflies': 'D2h^15', 'short_h_m': 'Pcab', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pcab'}, {'hall': '-P 2ac 2n', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pnma'}, {'hall': '-P 2bc 2a', 'hermann_mauguin': 'Pmnb', 'hermann_mauguin_u': 'Pmnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pmnb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pmnb'}, {'hall': '-P 2c 2ab', 'hermann_mauguin': 'Pbnm', 'hermann_mauguin_u': 'Pbnm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pbnm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pbnm'}, {'hall': '-P 2n 2ac', 'hermann_mauguin': 'Pcmn', 'hermann_mauguin_u': 'Pcmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pcmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pcmn'}, {'hall': '-P 2n 2a', 'hermann_mauguin': 'Pmcn', 'hermann_mauguin_u': 'Pmcn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z', 'x,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pmcn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pmcn'}, {'hall': '-P 2c 2n', 'hermann_mauguin': 'Pnam', 'hermann_mauguin_u': 'Pnam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pnam'}, {'hall': '-C 2c 2', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Cmcm'}, {'hall': '-C 2c 2c', 'hermann_mauguin': 'Ccmm', 'hermann_mauguin_u': 'Ccmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Ccmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', '-x+1/2,y+1/2,z-1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccmm'}, {'hall': '-A 2a 2a', 'hermann_mauguin': 'Amma', 'hermann_mauguin_u': 'Amma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Amma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x-1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Amma'}, {'hall': '-A 2 2a', 'hermann_mauguin': 'Amam', 'hermann_mauguin_u': 'Amam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Amam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x-1/2,y+1/2,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Amam'}, {'hall': '-B 2 2b', 'hermann_mauguin': 'Bbmm', 'hermann_mauguin_u': 'Bbmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Bbmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'Bbmm'}, {'hall': '-B 2b 2', 'hermann_mauguin': 'Bmmb', 'hermann_mauguin_u': 'Bmmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Bmmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'Bmmb'}, {'hall': '-C 2ac 2', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z-1/2', '-x+1/2,y+1/2,z', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'Cmce'}, {'hall': '-C 2ac 2ac', 'hermann_mauguin': 'Ccme', 'hermann_mauguin_u': 'Ccme', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Ccme', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z-1/2', '-x,y+1/2,z-1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccme'}, {'hall': '-A 2ab 2ab', 'hermann_mauguin': 'Aema', 'hermann_mauguin_u': 'Aema', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Aema', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-x-1/2,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Aema'}, {'hall': '-A 2 2ab', 'hermann_mauguin': 'Aeam', 'hermann_mauguin_u': 'Aeam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Aeam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x-1/2,y,z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'Aeam'}, {'hall': '-B 2 2ab', 'hermann_mauguin': 'Bbem', 'hermann_mauguin_u': 'Bbem', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Bbem', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y-1/2,z+1/2', 'x,-y-1/2,z+1/2'], 'universal_h_m': 'Bbem'}, {'hall': '-B 2ab 2', 'hermann_mauguin': 'Bmeb', 'hermann_mauguin_u': 'Bmeb', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Bmeb', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y-1/2,z+1/2'], 'universal_h_m': 'Bmeb'}, {'hall': '-C 2 2', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmmm'}, {'hall': '-A 2 2', 'hermann_mauguin': 'Ammm', 'hermann_mauguin_u': 'Ammm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Ammm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Ammm'}, {'hall': '-B 2 2', 'hermann_mauguin': 'Bmmm', 'hermann_mauguin_u': 'Bmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Bmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bmmm'}, {'hall': '-C 2 2c', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z-1/2', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Cccm'}, {'hall': '-A 2a 2', 'hermann_mauguin': 'Amaa', 'hermann_mauguin_u': 'Amaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Amaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Amaa'}, {'hall': '-B 2b 2b', 'hermann_mauguin': 'Bbmb', 'hermann_mauguin_u': 'Bbmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Bbmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bbmb'}, {'hall': '-C 2a 2', 'hermann_mauguin': 'Cmma', 'hermann_mauguin_u': 'Cmma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Cmma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'Cmma'}, {'hall': '-C 2a 2a', 'hermann_mauguin': 'Cmmb', 'hermann_mauguin_u': 'Cmmb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Cmmb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmmb'}, {'hall': '-A 2b 2b', 'hermann_mauguin': 'Abmm', 'hermann_mauguin_u': 'Abmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Abmm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1,z+1/2', 'x,-y+1,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Abmm'}, {'hall': '-A 2 2b', 'hermann_mauguin': 'Acmm', 'hermann_mauguin_u': 'Acmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Acmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1,-z+1/2', '-x,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Acmm'}, {'hall': '-B 2 2a', 'hermann_mauguin': 'Bmcm', 'hermann_mauguin_u': 'Bmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Bmcm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1,-y,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bmcm'}, {'hall': '-B 2a 2', 'hermann_mauguin': 'Bmam', 'hermann_mauguin_u': 'Bmam', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Bmam', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bmam'}, {'hall': ' C 2 2 -1ac', 'hermann_mauguin': 'Ccce', 'hermann_mauguin_u': 'Ccce', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Ccce', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1,-y+1/2,-z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Ccce:1'}, {'hall': '-C 2a 2ac', 'hermann_mauguin': 'Ccca', 'hermann_mauguin_u': 'Ccca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Ccca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z-1/2', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Ccca:2'}, {'hall': '-C 2a 2c', 'hermann_mauguin': 'Cccb', 'hermann_mauguin_u': 'Cccb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Cccb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z-1/2', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'Cccb:2'}, {'hall': ' A 2 2 -1ab', 'hermann_mauguin': 'Aeaa', 'hermann_mauguin_u': 'Aeaa', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Aeaa', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x+1/2,-y+1,-z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Aeaa:1'}, {'hall': '-A 2a 2b', 'hermann_mauguin': 'Abaa', 'hermann_mauguin_u': 'Abaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Abaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x,y,z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'Abaa:2'}, {'hall': '-A 2ab 2b', 'hermann_mauguin': 'Acaa', 'hermann_mauguin_u': 'Acaa', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Acaa', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x,-y+1,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-x,y,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Acaa:2'}, {'hall': ' B 2 2 -1ab', 'hermann_mauguin': 'Bbeb', 'hermann_mauguin_u': 'Bbeb', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbeb', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1,-y+1/2,-z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Bbeb:1'}, {'hall': '-B 2ab 2b', 'hermann_mauguin': 'Bbcb', 'hermann_mauguin_u': 'Bbcb', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbcb', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bbcb:2'}, {'hall': '-B 2b 2ab', 'hermann_mauguin': 'Bbab', 'hermann_mauguin_u': 'Bbab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x,y-1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bbab:2'}, {'hall': '-F 2 2', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmmm'}, {'hall': ' F 2 2 -1d', 'hermann_mauguin': 'Fddd', 'hermann_mauguin_u': 'Fddd', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4'], 'number': 70, 'point_group': 'mmm', 'schoenflies': 'D2h^24', 'short_h_m': 'Fddd', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x+1/4,-y+3/4,-z+3/4', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', 'x+1/4,-y+3/4,z+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+3/4,-y+1/4,-z+3/4', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', 'x+3/4,-y+1/4,z+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+3/4,-y+3/4,-z+1/4', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', 'x+3/4,-y+3/4,z+1/4'], 'universal_h_m': 'Fddd:1'}, {'hall': '-F 2uv 2vw', 'hermann_mauguin': 'Fddd', 'hermann_mauguin_u': 'Fddd', 'ncsym': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4'], 'number': 70, 'point_group': 'mmm', 'schoenflies': 'D2h^24', 'short_h_m': 'Fddd', 'symops': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', 'x,y+1/2,z+1/2', '-x+1/4,-y+3/4,z+1/2', 'x,-y+3/4,-z+3/4', '-x+1/4,y+1/2,-z+3/4', '-x,-y+1/2,-z+1/2', 'x-1/4,y+1/4,-z+1/2', '-x,y+1/4,z+1/4', 'x-1/4,-y+1/2,z+1/4', 'x+1/2,y,z+1/2', '-x+3/4,-y+1/4,z+1/2', 'x+1/2,-y+1/4,-z+3/4', '-x+3/4,y,-z+3/4', '-x+1/2,-y,-z+1/2', 'x+1/4,y-1/4,-z+1/2', '-x+1/2,y-1/4,z+1/4', 'x+1/4,-y,z+1/4', 'x+1/2,y+1/2,z', '-x+3/4,-y+3/4,z', 'x+1/2,-y+3/4,-z+1/4', '-x+3/4,y+1/2,-z+1/4', '-x+1/2,-y+1/2,-z', 'x+1/4,y+1/4,-z', '-x+1/2,y+1/4,z-1/4', 'x+1/4,-y+1/2,z-1/4'], 'universal_h_m': 'Fddd:2'}, {'hall': '-I 2 2', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm'}, {'hall': '-I 2 2c', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ibam'}, {'hall': '-I 2a 2', 'hermann_mauguin': 'Imcb', 'hermann_mauguin_u': 'Imcb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Imcb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Imcb'}, {'hall': '-I 2b 2b', 'hermann_mauguin': 'Icma', 'hermann_mauguin_u': 'Icma', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Icma', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Icma'}, {'hall': '-I 2b 2c', 'hermann_mauguin': 'Ibca', 'hermann_mauguin_u': 'Ibca', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 73, 'point_group': 'mmm', 'schoenflies': 'D2h^27', 'short_h_m': 'Ibca', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Ibca'}, {'hall': '-I 2a 2b', 'hermann_mauguin': 'Icab', 'hermann_mauguin_u': 'Icab', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 73, 'point_group': 'mmm', 'schoenflies': 'D2h^27', 'short_h_m': 'Icab', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Icab'}, {'hall': '-I 2b 2', 'hermann_mauguin': 'Imma', 'hermann_mauguin_u': 'Imma', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imma', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Imma'}, {'hall': '-I 2a 2a', 'hermann_mauguin': 'Immb', 'hermann_mauguin_u': 'Immb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Immb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immb'}, {'hall': '-I 2c 2c', 'hermann_mauguin': 'Ibmm', 'hermann_mauguin_u': 'Ibmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Ibmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ibmm'}, {'hall': '-I 2 2b', 'hermann_mauguin': 'Icmm', 'hermann_mauguin_u': 'Icmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Icmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Icmm'}, {'hall': '-I 2 2a', 'hermann_mauguin': 'Imcm', 'hermann_mauguin_u': 'Imcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imcm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Imcm'}, {'hall': '-I 2c 2', 'hermann_mauguin': 'Imam', 'hermann_mauguin_u': 'Imam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Imam'}, {'hall': ' P 4', 'hermann_mauguin': 'P4', 'hermann_mauguin_u': 'P4', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'number': 75, 'point_group': '4', 'schoenflies': 'C4^1', 'short_h_m': 'P4', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'universal_h_m': 'P4'}, {'hall': ' P 4w', 'hermann_mauguin': 'P41', 'hermann_mauguin_u': 'P4_1', 'ncsym': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4'], 'number': 76, 'point_group': '4', 'schoenflies': 'C4^2', 'short_h_m': 'P4_1', 'symops': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4'], 'universal_h_m': 'P41'}, {'hall': ' P 4c', 'hermann_mauguin': 'P42', 'hermann_mauguin_u': 'P4_2', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2'], 'number': 77, 'point_group': '4', 'schoenflies': 'C4^3', 'short_h_m': 'P4_2', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2'], 'universal_h_m': 'P42'}, {'hall': ' P 4cw', 'hermann_mauguin': 'P43', 'hermann_mauguin_u': 'P4_3', 'ncsym': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4'], 'number': 78, 'point_group': '4', 'schoenflies': 'C4^4', 'short_h_m': 'P4_3', 'symops': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4'], 'universal_h_m': 'P43'}, {'hall': ' I 4', 'hermann_mauguin': 'I4', 'hermann_mauguin_u': 'I4', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'number': 79, 'point_group': '4', 'schoenflies': 'C4^5', 'short_h_m': 'I4', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2'], 'universal_h_m': 'I4'}, {'hall': ' I 4bw', 'hermann_mauguin': 'I41', 'hermann_mauguin_u': 'I4_1', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4'], 'number': 80, 'point_group': '4', 'schoenflies': 'C4^6', 'short_h_m': 'I4_1', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4'], 'universal_h_m': 'I41'}, {'hall': ' P -4', 'hermann_mauguin': 'P-4', 'hermann_mauguin_u': 'P-4', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'number': 81, 'point_group': '-4', 'schoenflies': 'S4^1', 'short_h_m': 'P-4', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'universal_h_m': 'P-4'}, {'hall': ' I -4', 'hermann_mauguin': 'I-4', 'hermann_mauguin_u': 'I-4', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'number': 82, 'point_group': '-4', 'schoenflies': 'S4^2', 'short_h_m': 'I-4', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'I-4'}, {'hall': '-P 4', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'universal_h_m': 'P4/m'}, {'hall': '-P 4c', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2'], 'universal_h_m': 'P42/m'}, {'hall': ' P 4ab -1ab', 'hermann_mauguin': 'P4/n', 'hermann_mauguin_u': 'P4/n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'number': 85, 'point_group': '4/m', 'schoenflies': 'C4h^3', 'short_h_m': 'P4/n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'P4/n:1'}, {'hall': '-P 4a', 'hermann_mauguin': 'P4/n', 'hermann_mauguin_u': 'P4/n', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z'], 'number': 85, 'point_group': '4/m', 'schoenflies': 'C4h^3', 'short_h_m': 'P4/n', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z'], 'universal_h_m': 'P4/n:2'}, {'hall': ' P 4n -1n', 'hermann_mauguin': 'P42/n', 'hermann_mauguin_u': 'P4_2/n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 86, 'point_group': '4/m', 'schoenflies': 'C4h^4', 'short_h_m': 'P4_2/n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'universal_h_m': 'P42/n:1'}, {'hall': '-P 4bc', 'hermann_mauguin': 'P42/n', 'hermann_mauguin_u': 'P4_2/n', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2'], 'number': 86, 'point_group': '4/m', 'schoenflies': 'C4h^4', 'short_h_m': 'P4_2/n', 'symops': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2'], 'universal_h_m': 'P42/n:2'}, {'hall': '-I 4', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'I4/m'}, {'hall': ' I 4bw -1bw', 'hermann_mauguin': 'I41/a', 'hermann_mauguin_u': 'I4_1/a', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2'], 'number': 88, 'point_group': '4/m', 'schoenflies': 'C4h^6', 'short_h_m': 'I4_1/a', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z'], 'universal_h_m': 'I41/a:1'}, {'hall': '-I 4ad', 'hermann_mauguin': 'I41/a', 'hermann_mauguin_u': 'I4_1/a', 'ncsym': ['x,y,z', '-y+3/4,x+1/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+3/4', '-x,-y,-z', 'y-3/4,-x-1/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-3/4,x-3/4,-z-3/4'], 'number': 88, 'point_group': '4/m', 'schoenflies': 'C4h^6', 'short_h_m': 'I4_1/a', 'symops': ['x,y,z', '-y+3/4,x+1/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+3/4', '-x,-y,-z', 'y-3/4,-x-1/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-3/4,x-3/4,-z-3/4', 'x+1/2,y+1/2,z+1/2', '-y+5/4,x+3/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+5/4,-x+5/4,z+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y-1/4,-x+1/4,-z+1/4', 'x,y+1/2,-z', '-y-1/4,x-1/4,-z-1/4'], 'universal_h_m': 'I41/a:2'}, {'hall': ' P 4 2', 'hermann_mauguin': 'P422', 'hermann_mauguin_u': 'P422', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'number': 89, 'point_group': '422', 'schoenflies': 'D4^1', 'short_h_m': 'P422', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'universal_h_m': 'P422'}, {'hall': ' P 4ab 2ab', 'hermann_mauguin': 'P4212', 'hermann_mauguin_u': 'P42_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z'], 'number': 90, 'point_group': '422', 'schoenflies': 'D4^2', 'short_h_m': 'P42_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z'], 'universal_h_m': 'P4212'}, {'hall': ' P 4w 2c', 'hermann_mauguin': 'P4122', 'hermann_mauguin_u': 'P4_122', 'ncsym': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4', 'x,-y,-z+1/2', 'y,x,-z+3/4', '-x,y,-z', '-y,-x,-z+1/4'], 'number': 91, 'point_group': '422', 'schoenflies': 'D4^3', 'short_h_m': 'P4_122', 'symops': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4', 'x,-y,-z+1/2', 'y,x,-z+3/4', '-x,y,-z', '-y,-x,-z+1/4'], 'universal_h_m': 'P4122'}, {'hall': ' P 4abw 2nw', 'hermann_mauguin': 'P41212', 'hermann_mauguin_u': 'P4_12_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+3/4', 'x+1/2,-y+1/2,-z+3/4', 'y,x,-z', '-x+1/2,y+1/2,-z+1/4', '-y,-x,-z+1/2'], 'number': 92, 'point_group': '422', 'schoenflies': 'D4^4', 'short_h_m': 'P4_12_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+3/4', 'x+1/2,-y+1/2,-z+3/4', 'y,x,-z', '-x+1/2,y+1/2,-z+1/4', '-y,-x,-z+1/2'], 'universal_h_m': 'P41212'}, {'hall': ' P 4c 2', 'hermann_mauguin': 'P4222', 'hermann_mauguin_u': 'P4_222', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2'], 'number': 93, 'point_group': '422', 'schoenflies': 'D4^5', 'short_h_m': 'P4_222', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2'], 'universal_h_m': 'P4222'}, {'hall': ' P 4n 2n', 'hermann_mauguin': 'P42212', 'hermann_mauguin_u': 'P4_22_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z'], 'number': 94, 'point_group': '422', 'schoenflies': 'D4^6', 'short_h_m': 'P4_22_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z'], 'universal_h_m': 'P42212'}, {'hall': ' P 4cw 2c', 'hermann_mauguin': 'P4322', 'hermann_mauguin_u': 'P4_322', 'ncsym': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4', 'x,-y,-z+1/2', 'y,x,-z+1/4', '-x,y,-z', '-y,-x,-z+3/4'], 'number': 95, 'point_group': '422', 'schoenflies': 'D4^7', 'short_h_m': 'P4_322', 'symops': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4', 'x,-y,-z+1/2', 'y,x,-z+1/4', '-x,y,-z', '-y,-x,-z+3/4'], 'universal_h_m': 'P4322'}, {'hall': ' P 4nw 2abw', 'hermann_mauguin': 'P43212', 'hermann_mauguin_u': 'P4_32_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+3/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+1/4', 'x+1/2,-y+1/2,-z+1/4', 'y,x,-z', '-x+1/2,y+1/2,-z+3/4', '-y,-x,-z+1/2'], 'number': 96, 'point_group': '422', 'schoenflies': 'D4^8', 'short_h_m': 'P4_32_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+3/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+1/4', 'x+1/2,-y+1/2,-z+1/4', 'y,x,-z', '-x+1/2,y+1/2,-z+3/4', '-y,-x,-z+1/2'], 'universal_h_m': 'P43212'}, {'hall': ' I 4 2', 'hermann_mauguin': 'I422', 'hermann_mauguin_u': 'I422', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'number': 97, 'point_group': '422', 'schoenflies': 'D4^9', 'short_h_m': 'I422', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I422'}, {'hall': ' I 4bw 2bw', 'hermann_mauguin': 'I4122', 'hermann_mauguin_u': 'I4_122', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z'], 'number': 98, 'point_group': '422', 'schoenflies': 'D4^10', 'short_h_m': 'I4_122', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1/2,-y+1,-z+3/4', 'y+1,x+1,-z+1', '-x+1,y+1/2,-z+5/4', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I4122'}, {'hall': ' P 4 -2', 'hermann_mauguin': 'P4mm', 'hermann_mauguin_u': 'P4mm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 99, 'point_group': '4mm', 'schoenflies': 'C4v^1', 'short_h_m': 'P4mm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'universal_h_m': 'P4mm'}, {'hall': ' P 4 -2ab', 'hermann_mauguin': 'P4bm', 'hermann_mauguin_u': 'P4bm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 100, 'point_group': '4mm', 'schoenflies': 'C4v^2', 'short_h_m': 'P4bm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4bm'}, {'hall': ' P 4c -2c', 'hermann_mauguin': 'P42cm', 'hermann_mauguin_u': 'P4_2cm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 101, 'point_group': '4mm', 'schoenflies': 'C4v^3', 'short_h_m': 'P4_2cm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'universal_h_m': 'P42cm'}, {'hall': ' P 4n -2n', 'hermann_mauguin': 'P42nm', 'hermann_mauguin_u': 'P4_2nm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 102, 'point_group': '4mm', 'schoenflies': 'C4v^4', 'short_h_m': 'P4_2nm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'universal_h_m': 'P42nm'}, {'hall': ' P 4 -2c', 'hermann_mauguin': 'P4cc', 'hermann_mauguin_u': 'P4cc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 103, 'point_group': '4mm', 'schoenflies': 'C4v^5', 'short_h_m': 'P4cc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'P4cc'}, {'hall': ' P 4 -2n', 'hermann_mauguin': 'P4nc', 'hermann_mauguin_u': 'P4nc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 104, 'point_group': '4mm', 'schoenflies': 'C4v^6', 'short_h_m': 'P4nc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4nc'}, {'hall': ' P 4c -2', 'hermann_mauguin': 'P42mc', 'hermann_mauguin_u': 'P4_2mc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 105, 'point_group': '4mm', 'schoenflies': 'C4v^7', 'short_h_m': 'P4_2mc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'universal_h_m': 'P42mc'}, {'hall': ' P 4c -2ab', 'hermann_mauguin': 'P42bc', 'hermann_mauguin_u': 'P4_2bc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z+1/2'], 'number': 106, 'point_group': '4mm', 'schoenflies': 'C4v^8', 'short_h_m': 'P4_2bc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P42bc'}, {'hall': ' I 4 -2', 'hermann_mauguin': 'I4mm', 'hermann_mauguin_u': 'I4mm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 107, 'point_group': '4mm', 'schoenflies': 'C4v^9', 'short_h_m': 'I4mm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4mm'}, {'hall': ' I 4 -2c', 'hermann_mauguin': 'I4cm', 'hermann_mauguin_u': 'I4cm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 108, 'point_group': '4mm', 'schoenflies': 'C4v^10', 'short_h_m': 'I4cm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1', '-y+1/2,-x+1/2,z+1', 'x+1/2,-y+1/2,z+1', 'y+1/2,x+1/2,z+1'], 'universal_h_m': 'I4cm'}, {'hall': ' I 4bw -2', 'hermann_mauguin': 'I41md', 'hermann_mauguin_u': 'I4_1md', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z', '-y,-x+1/2,z+1/4', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+3/4'], 'number': 109, 'point_group': '4mm', 'schoenflies': 'C4v^11', 'short_h_m': 'I4_1md', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z', '-y,-x+1/2,z+1/4', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+3/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1,z+3/4', 'x+1,-y+1,z+1', 'y+1,x+1/2,z+5/4'], 'universal_h_m': 'I41md'}, {'hall': ' I 4bw -2c', 'hermann_mauguin': 'I41cd', 'hermann_mauguin_u': 'I4_1cd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z+1/2', '-y,-x+1/2,z+3/4', 'x+1/2,-y+1/2,z', 'y+1/2,x,z+1/4'], 'number': 110, 'point_group': '4mm', 'schoenflies': 'C4v^12', 'short_h_m': 'I4_1cd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z+1/2', '-y,-x+1/2,z+3/4', 'x+1/2,-y+1/2,z', 'y+1/2,x,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,y+1/2,z+1', '-y+1/2,-x+1,z+5/4', 'x+1,-y+1,z+1/2', 'y+1,x+1/2,z+3/4'], 'universal_h_m': 'I41cd'}, {'hall': ' P -4 2', 'hermann_mauguin': 'P-42m', 'hermann_mauguin_u': 'P-42m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'number': 111, 'point_group': '-42m', 'schoenflies': 'D2d^1', 'short_h_m': 'P-42m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'universal_h_m': 'P-42m'}, {'hall': ' P -4 2c', 'hermann_mauguin': 'P-42c', 'hermann_mauguin_u': 'P-42c', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z+1/2', '-y,-x,z+1/2', '-x,y,-z+1/2', 'y,x,z+1/2'], 'number': 112, 'point_group': '-42m', 'schoenflies': 'D2d^2', 'short_h_m': 'P-42c', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z+1/2', '-y,-x,z+1/2', '-x,y,-z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'P-42c'}, {'hall': ' P -4 2ab', 'hermann_mauguin': 'P-421m', 'hermann_mauguin_u': 'P-42_1m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z'], 'number': 113, 'point_group': '-42m', 'schoenflies': 'D2d^3', 'short_h_m': 'P-42_1m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P-421m'}, {'hall': ' P -4 2n', 'hermann_mauguin': 'P-421c', 'hermann_mauguin_u': 'P-42_1c', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 114, 'point_group': '-42m', 'schoenflies': 'D2d^4', 'short_h_m': 'P-42_1c', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P-421c'}, {'hall': ' P -4 -2', 'hermann_mauguin': 'P-4m2', 'hermann_mauguin_u': 'P-4m2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'number': 115, 'point_group': '-42m', 'schoenflies': 'D2d^5', 'short_h_m': 'P-4m2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'universal_h_m': 'P-4m2'}, {'hall': ' P -4 -2c', 'hermann_mauguin': 'P-4c2', 'hermann_mauguin_u': 'P-4c2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'number': 116, 'point_group': '-42m', 'schoenflies': 'D2d^6', 'short_h_m': 'P-4c2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'universal_h_m': 'P-4c2'}, {'hall': ' P -4 -2ab', 'hermann_mauguin': 'P-4b2', 'hermann_mauguin_u': 'P-4b2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z', 'y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,z', '-y+1/2,-x+1/2,-z'], 'number': 117, 'point_group': '-42m', 'schoenflies': 'D2d^7', 'short_h_m': 'P-4b2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z', 'y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,z', '-y+1/2,-x+1/2,-z'], 'universal_h_m': 'P-4b2'}, {'hall': ' P -4 -2n', 'hermann_mauguin': 'P-4n2', 'hermann_mauguin_u': 'P-4n2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'number': 118, 'point_group': '-42m', 'schoenflies': 'D2d^8', 'short_h_m': 'P-4n2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'P-4n2'}, {'hall': ' I -4 -2', 'hermann_mauguin': 'I-4m2', 'hermann_mauguin_u': 'I-4m2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'number': 119, 'point_group': '-42m', 'schoenflies': 'D2d^9', 'short_h_m': 'I-4m2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I-4m2'}, {'hall': ' I -4 -2c', 'hermann_mauguin': 'I-4c2', 'hermann_mauguin_u': 'I-4c2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'number': 120, 'point_group': '-42m', 'schoenflies': 'D2d^10', 'short_h_m': 'I-4c2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1', 'y+1/2,x+1/2,-z+1', 'x+1/2,-y+1/2,z+1', '-y+1/2,-x+1/2,-z+1'], 'universal_h_m': 'I-4c2'}, {'hall': ' I -4 2', 'hermann_mauguin': 'I-42m', 'hermann_mauguin_u': 'I-42m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'number': 121, 'point_group': '-42m', 'schoenflies': 'D2d^11', 'short_h_m': 'I-42m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I-42m'}, {'hall': ' I -4 2bw', 'hermann_mauguin': 'I-42d', 'hermann_mauguin_u': 'I-42d', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y+1/2,-z+1/4', '-y+1/2,-x,z+3/4', '-x,y+1/2,-z+1/4', 'y+1/2,x,z+3/4'], 'number': 122, 'point_group': '-42m', 'schoenflies': 'D2d^12', 'short_h_m': 'I-42d', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y+1/2,-z+1/4', '-y+1/2,-x,z+3/4', '-x,y+1/2,-z+1/4', 'y+1/2,x,z+3/4', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1,-z+3/4', '-y+1,-x+1/2,z+5/4', '-x+1/2,y+1,-z+3/4', 'y+1,x+1/2,z+5/4'], 'universal_h_m': 'I-42d'}, {'hall': '-P 4 2', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'universal_h_m': 'P4/mmm'}, {'hall': '-P 4 2c', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'universal_h_m': 'P4/mcc'}, {'hall': ' P 4 2 -1ab', 'hermann_mauguin': 'P4/nbm', 'hermann_mauguin_u': 'P4/nbm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 125, 'point_group': '4/mmm', 'schoenflies': 'D4h^3', 'short_h_m': 'P4/nbm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4/nbm:1'}, {'hall': '-P 4a 2b', 'hermann_mauguin': 'P4/nbm', 'hermann_mauguin_u': 'P4/nbm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z', '-y,-x,z', 'x-1/2,-y,z', 'y-1/2,x-1/2,z'], 'number': 125, 'point_group': '4/mmm', 'schoenflies': 'D4h^3', 'short_h_m': 'P4/nbm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z', '-y,-x,z', 'x-1/2,-y,z', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P4/nbm:2'}, {'hall': ' P 4 2 -1n', 'hermann_mauguin': 'P4/nnc', 'hermann_mauguin_u': 'P4/nnc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 126, 'point_group': '4/mmm', 'schoenflies': 'D4h^4', 'short_h_m': 'P4/nnc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4/nnc:1'}, {'hall': '-P 4a 2bc', 'hermann_mauguin': 'P4/nnc', 'hermann_mauguin_u': 'P4/nnc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'number': 126, 'point_group': '4/mmm', 'schoenflies': 'D4h^4', 'short_h_m': 'P4/nnc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P4/nnc:2'}, {'hall': '-P 4 2ab', 'hermann_mauguin': 'P4/mbm', 'hermann_mauguin_u': 'P4/mbm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z'], 'number': 127, 'point_group': '4/mmm', 'schoenflies': 'D4h^5', 'short_h_m': 'P4/mbm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P4/mbm'}, {'hall': '-P 4 2n', 'hermann_mauguin': 'P4/mnc', 'hermann_mauguin_u': 'P4/mnc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'number': 128, 'point_group': '4/mmm', 'schoenflies': 'D4h^6', 'short_h_m': 'P4/mnc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P4/mnc'}, {'hall': ' P 4ab 2ab -1ab', 'hermann_mauguin': 'P4/nmm', 'hermann_mauguin_u': 'P4/nmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'number': 129, 'point_group': '4/mmm', 'schoenflies': 'D4h^7', 'short_h_m': 'P4/nmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4/nmm:1'}, {'hall': '-P 4a 2a', 'hermann_mauguin': 'P4/nmm', 'hermann_mauguin_u': 'P4/nmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z', 'y,x,z'], 'number': 129, 'point_group': '4/mmm', 'schoenflies': 'D4h^7', 'short_h_m': 'P4/nmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z', 'y,x,z'], 'universal_h_m': 'P4/nmm:2'}, {'hall': ' P 4ab 2n -1ab', 'hermann_mauguin': 'P4/ncc', 'hermann_mauguin_u': 'P4/ncc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z-1/2', '-y+1/2,-x+1/2,z-1/2', 'x,-y,z-1/2', 'y+1/2,x+1/2,z-1/2'], 'number': 130, 'point_group': '4/mmm', 'schoenflies': 'D4h^8', 'short_h_m': 'P4/ncc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z-1/2', '-y+1/2,-x+1/2,z-1/2', 'x,-y,z-1/2', 'y+1/2,x+1/2,z-1/2'], 'universal_h_m': 'P4/ncc:1'}, {'hall': '-P 4a 2ac', 'hermann_mauguin': 'P4/ncc', 'hermann_mauguin_u': 'P4/ncc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z-1/2', 'y,x,z-1/2'], 'number': 130, 'point_group': '4/mmm', 'schoenflies': 'D4h^8', 'short_h_m': 'P4/ncc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z-1/2', 'y,x,z-1/2'], 'universal_h_m': 'P4/ncc:2'}, {'hall': '-P 4c 2', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z', '-y,-x,z-1/2', 'x,-y,z', 'y,x,z-1/2'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z', '-y,-x,z-1/2', 'x,-y,z', 'y,x,z-1/2'], 'universal_h_m': 'P42/mmc'}, {'hall': '-P 4c 2c', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z-1/2', '-y,-x,z', 'x,-y,z-1/2', 'y,x,z'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z-1/2', '-y,-x,z', 'x,-y,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/mcm'}, {'hall': ' P 4n 2c -1n', 'hermann_mauguin': 'P42/nbc', 'hermann_mauguin_u': 'P4_2/nbc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 133, 'point_group': '4/mmm', 'schoenflies': 'D4h^11', 'short_h_m': 'P4_2/nbc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'universal_h_m': 'P42/nbc:1'}, {'hall': '-P 4ac 2b', 'hermann_mauguin': 'P42/nbc', 'hermann_mauguin_u': 'P4_2/nbc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z', '-y,-x,z-1/2', 'x-1/2,-y,z', 'y-1/2,x-1/2,z-1/2'], 'number': 133, 'point_group': '4/mmm', 'schoenflies': 'D4h^11', 'short_h_m': 'P4_2/nbc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z', '-y,-x,z-1/2', 'x-1/2,-y,z', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P42/nbc:2'}, {'hall': ' P 4n 2 -1n', 'hermann_mauguin': 'P42/nnm', 'hermann_mauguin_u': 'P4_2/nnm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 134, 'point_group': '4/mmm', 'schoenflies': 'D4h^12', 'short_h_m': 'P4_2/nnm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'universal_h_m': 'P42/nnm:1'}, {'hall': '-P 4ac 2bc', 'hermann_mauguin': 'P42/nnm', 'hermann_mauguin_u': 'P4_2/nnm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z'], 'number': 134, 'point_group': '4/mmm', 'schoenflies': 'D4h^12', 'short_h_m': 'P4_2/nnm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P42/nnm:2'}, {'hall': '-P 4c 2ab', 'hermann_mauguin': 'P42/mbc', 'hermann_mauguin_u': 'P4_2/mbc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z-1/2'], 'number': 135, 'point_group': '4/mmm', 'schoenflies': 'D4h^13', 'short_h_m': 'P4_2/mbc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P42/mbc'}, {'hall': '-P 4n 2n', 'hermann_mauguin': 'P42/mnm', 'hermann_mauguin_u': 'P4_2/mnm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y-1/2,z-1/2', 'y,x,z'], 'number': 136, 'point_group': '4/mmm', 'schoenflies': 'D4h^14', 'short_h_m': 'P4_2/mnm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y-1/2,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/mnm'}, {'hall': ' P 4n 2n -1n', 'hermann_mauguin': 'P42/nmc', 'hermann_mauguin_u': 'P4_2/nmc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 137, 'point_group': '4/mmm', 'schoenflies': 'D4h^15', 'short_h_m': 'P4_2/nmc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P42/nmc:1'}, {'hall': '-P 4ac 2a', 'hermann_mauguin': 'P42/nmc', 'hermann_mauguin_u': 'P4_2/nmc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z', 'y,x,z-1/2'], 'number': 137, 'point_group': '4/mmm', 'schoenflies': 'D4h^15', 'short_h_m': 'P4_2/nmc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z', 'y,x,z-1/2'], 'universal_h_m': 'P42/nmc:2'}, {'hall': ' P 4n 2ab -1n', 'hermann_mauguin': 'P42/ncm', 'hermann_mauguin_u': 'P4_2/ncm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 138, 'point_group': '4/mmm', 'schoenflies': 'D4h^16', 'short_h_m': 'P4_2/ncm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y,z+1/2', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P42/ncm:1'}, {'hall': '-P 4ac 2ac', 'hermann_mauguin': 'P42/ncm', 'hermann_mauguin_u': 'P4_2/ncm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z-1/2', 'y,x,z'], 'number': 138, 'point_group': '4/mmm', 'schoenflies': 'D4h^16', 'short_h_m': 'P4_2/ncm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/ncm:2'}, {'hall': '-I 4 2', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4/mmm'}, {'hall': '-I 4 2c', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', 'y+1/2,x+1/2,-z+1', '-x+1/2,y+1/2,-z+1', '-y+1/2,-x+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm'}, {'hall': ' I 4bw 2bw -1bw', 'hermann_mauguin': 'I41/amd', 'hermann_mauguin_u': 'I4_1/amd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x,y,z', '-y-1/2,-x,z-1/4', 'x-1/2,-y+1/2,z-1/2', 'y,x+1/2,z+1/4'], 'number': 141, 'point_group': '4/mmm', 'schoenflies': 'D4h^19', 'short_h_m': 'I4_1/amd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x,y,z', '-y-1/2,-x,z-1/4', 'x-1/2,-y+1/2,z-1/2', 'y,x+1/2,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1/2,-y+1,-z+3/4', 'y+1,x+1,-z+1', '-x+1,y+1/2,-z+5/4', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/4', 'x,-y+1,z', 'y+1/2,x+1,z+3/4'], 'universal_h_m': 'I41/amd:1'}, {'hall': '-I 4bd 2', 'hermann_mauguin': 'I41/amd', 'hermann_mauguin_u': 'I4_1/amd', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+3/4,-z+1/4', '-x+1/2,y,-z+1/2', '-y+1/4,-x+1/4,-z+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z', '-y-1/4,-x-3/4,z-1/4', 'x-1/2,-y,z-1/2', 'y-1/4,x-1/4,z-3/4'], 'number': 141, 'point_group': '4/mmm', 'schoenflies': 'D4h^19', 'short_h_m': 'I4_1/amd', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+3/4,-z+1/4', '-x+1/2,y,-z+1/2', '-y+1/4,-x+1/4,-z+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z', '-y-1/4,-x-3/4,z-1/4', 'x-1/2,-y,z-1/2', 'y-1/4,x-1/4,z-3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1/2', 'y+3/4,x+5/4,-z+3/4', '-x+1,y+1/2,-z+1', '-y+3/4,-x+3/4,-z+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z+1/2', '-y+1/4,-x-1/4,z+1/4', 'x,-y+1/2,z', 'y+1/4,x+1/4,z-1/4'], 'universal_h_m': 'I41/amd:2'}, {'hall': ' I 4bw 2aw -1bw', 'hermann_mauguin': 'I41/acd', 'hermann_mauguin_u': 'I4_1/acd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,-y,-z+1/4', 'y,x,-z+1/2', '-x,y+1/2,-z+3/4', '-y+1/2,-x+1/2,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x-1/2,y+1/2,z', '-y,-x+1/2,z-1/4', 'x,-y,z-1/2', 'y-1/2,x,z+1/4'], 'number': 142, 'point_group': '4/mmm', 'schoenflies': 'D4h^20', 'short_h_m': 'I4_1/acd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,-y,-z+1/4', 'y,x,-z+1/2', '-x,y+1/2,-z+3/4', '-y+1/2,-x+1/2,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x-1/2,y+1/2,z', '-y,-x+1/2,z-1/4', 'x,-y,z-1/2', 'y-1/2,x,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1,-y+1/2,-z+3/4', 'y+1/2,x+1/2,-z+1', '-x+1/2,y+1,-z+5/4', '-y+1,-x+1,-z+1/2', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z', '-x,y+1,z+1/2', '-y+1/2,-x+1,z+1/4', 'x+1/2,-y+1/2,z', 'y,x+1/2,z+3/4'], 'universal_h_m': 'I41/acd:1'}, {'hall': '-I 4bd 2c', 'hermann_mauguin': 'I41/acd', 'hermann_mauguin_u': 'I4_1/acd', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4'], 'number': 142, 'point_group': '4/mmm', 'schoenflies': 'D4h^20', 'short_h_m': 'I4_1/acd', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z', '-y+1/4,-x-1/4,z-1/4', 'x,-y+1/2,z+1/2', 'y+1/4,x+1/4,z+1/4'], 'universal_h_m': 'I41/acd:2'}, {'hall': ' P 3', 'hermann_mauguin': 'P3', 'hermann_mauguin_u': 'P3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'number': 143, 'point_group': '3', 'schoenflies': 'C3^1', 'short_h_m': 'P3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'universal_h_m': 'P3'}, {'hall': ' P 31', 'hermann_mauguin': 'P31', 'hermann_mauguin_u': 'P3_1', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3'], 'number': 144, 'point_group': '3', 'schoenflies': 'C3^2', 'short_h_m': 'P3_1', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3'], 'universal_h_m': 'P31'}, {'hall': ' P 32', 'hermann_mauguin': 'P32', 'hermann_mauguin_u': 'P3_2', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3'], 'number': 145, 'point_group': '3', 'schoenflies': 'C3^3', 'short_h_m': 'P3_2', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3'], 'universal_h_m': 'P32'}, {'hall': ' R 3', 'hermann_mauguin': 'R3', 'hermann_mauguin_u': 'R3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'number': 146, 'point_group': '3', 'schoenflies': 'C3^4', 'short_h_m': 'R3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3'], 'universal_h_m': 'R3:H'}, {'hall': ' P 3*', 'hermann_mauguin': 'R3', 'hermann_mauguin_u': 'R3', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x'], 'number': 146, 'point_group': '3', 'schoenflies': 'C3^4', 'short_h_m': 'R3', 'symops': ['x,y,z', 'z,x,y', 'y,z,x'], 'universal_h_m': 'R3:R'}, {'hall': '-P 3', 'hermann_mauguin': 'P-3', 'hermann_mauguin_u': 'P-3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'number': 147, 'point_group': '-3', 'schoenflies': 'C3i^1', 'short_h_m': 'P-3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'universal_h_m': 'P-3'}, {'hall': '-R 3', 'hermann_mauguin': 'R-3', 'hermann_mauguin_u': 'R-3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'number': 148, 'point_group': '-3', 'schoenflies': 'C3i^2', 'short_h_m': 'R-3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3'], 'universal_h_m': 'R-3:H'}, {'hall': '-P 3*', 'hermann_mauguin': 'R-3', 'hermann_mauguin_u': 'R-3', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x'], 'number': 148, 'point_group': '-3', 'schoenflies': 'C3i^2', 'short_h_m': 'R-3', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x'], 'universal_h_m': 'R-3:R'}, {'hall': ' P 3 2', 'hermann_mauguin': 'P312', 'hermann_mauguin_u': 'P312', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z'], 'number': 149, 'point_group': '32', 'schoenflies': 'D3^1', 'short_h_m': 'P312', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z'], 'universal_h_m': 'P312'}, {'hall': ' P 3 2"', 'hermann_mauguin': 'P321', 'hermann_mauguin_u': 'P321', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'number': 150, 'point_group': '32', 'schoenflies': 'D3^2', 'short_h_m': 'P321', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'universal_h_m': 'P321'}, {'hall': ' P 31 2 (0 0 4)', 'hermann_mauguin': 'P3112', 'hermann_mauguin_u': 'P3_112', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', '-y,-x,-z+2/3', 'x,x-y,-z', '-x+y,y,-z+1/3'], 'number': 151, 'point_group': '32', 'schoenflies': 'D3^3', 'short_h_m': 'P3_112', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', '-y,-x,-z+2/3', 'x,x-y,-z', '-x+y,y,-z+1/3'], 'universal_h_m': 'P3112'}, {'hall': ' P 31 2"', 'hermann_mauguin': 'P3121', 'hermann_mauguin_u': 'P3_121', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', 'y,x,-z', '-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3'], 'number': 152, 'point_group': '32', 'schoenflies': 'D3^4', 'short_h_m': 'P3_121', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', 'y,x,-z', '-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3'], 'universal_h_m': 'P3121'}, {'hall': ' P 32 2 (0 0 2)', 'hermann_mauguin': 'P3212', 'hermann_mauguin_u': 'P3_212', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', '-y,-x,-z+1/3', 'x,x-y,-z', '-x+y,y,-z+2/3'], 'number': 153, 'point_group': '32', 'schoenflies': 'D3^5', 'short_h_m': 'P3_212', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', '-y,-x,-z+1/3', 'x,x-y,-z', '-x+y,y,-z+2/3'], 'universal_h_m': 'P3212'}, {'hall': ' P 32 2"', 'hermann_mauguin': 'P3221', 'hermann_mauguin_u': 'P3_221', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', 'y,x,-z', '-x,-x+y,-z+2/3', 'x-y,-y,-z+1/3'], 'number': 154, 'point_group': '32', 'schoenflies': 'D3^6', 'short_h_m': 'P3_221', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', 'y,x,-z', '-x,-x+y,-z+2/3', 'x-y,-y,-z+1/3'], 'universal_h_m': 'P3221'}, {'hall': ' R 3 2"', 'hermann_mauguin': 'R32', 'hermann_mauguin_u': 'R32', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'number': 155, 'point_group': '32', 'schoenflies': 'D3^7', 'short_h_m': 'R32', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+1/3', '-x+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,-y+1/3,-z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+2/3', '-x+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,-y+2/3,-z+2/3'], 'universal_h_m': 'R32:H'}, {'hall': ' P 3* 2', 'hermann_mauguin': 'R32', 'hermann_mauguin_u': 'R32', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y'], 'number': 155, 'point_group': '32', 'schoenflies': 'D3^7', 'short_h_m': 'R32', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y'], 'universal_h_m': 'R32:R'}, {'hall': ' P 3 -2"', 'hermann_mauguin': 'P3m1', 'hermann_mauguin_u': 'P3m1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 156, 'point_group': '3m', 'schoenflies': 'C3v^1', 'short_h_m': 'P3m1', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'universal_h_m': 'P3m1'}, {'hall': ' P 3 -2', 'hermann_mauguin': 'P31m', 'hermann_mauguin_u': 'P31m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'number': 157, 'point_group': '3m', 'schoenflies': 'C3v^2', 'short_h_m': 'P31m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'universal_h_m': 'P31m'}, {'hall': ' P 3 -2"c', 'hermann_mauguin': 'P3c1', 'hermann_mauguin_u': 'P3c1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'number': 158, 'point_group': '3m', 'schoenflies': 'C3v^3', 'short_h_m': 'P3c1', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'universal_h_m': 'P3c1'}, {'hall': ' P 3 -2c', 'hermann_mauguin': 'P31c', 'hermann_mauguin_u': 'P31c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z+1/2', '-x,-x+y,z+1/2', 'x-y,-y,z+1/2'], 'number': 159, 'point_group': '3m', 'schoenflies': 'C3v^4', 'short_h_m': 'P31c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z+1/2', '-x,-x+y,z+1/2', 'x-y,-y,z+1/2'], 'universal_h_m': 'P31c'}, {'hall': ' R 3 -2"', 'hermann_mauguin': 'R3m', 'hermann_mauguin_u': 'R3m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 160, 'point_group': '3m', 'schoenflies': 'C3v^5', 'short_h_m': 'R3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-y+2/3,-x+1/3,z+1/3', 'x+2/3,x-y+1/3,z+1/3', '-x+y+2/3,y+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-y+1/3,-x+2/3,z+2/3', 'x+1/3,x-y+2/3,z+2/3', '-x+y+1/3,y+2/3,z+2/3'], 'universal_h_m': 'R3m:H'}, {'hall': ' P 3* -2', 'hermann_mauguin': 'R3m', 'hermann_mauguin_u': 'R3m', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', 'y,x,z', 'z,y,x', 'x,z,y'], 'number': 160, 'point_group': '3m', 'schoenflies': 'C3v^5', 'short_h_m': 'R3m', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', 'y,x,z', 'z,y,x', 'x,z,y'], 'universal_h_m': 'R3m:R'}, {'hall': ' R 3 -2"c', 'hermann_mauguin': 'R3c', 'hermann_mauguin_u': 'R3c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'number': 161, 'point_group': '3m', 'schoenflies': 'C3v^6', 'short_h_m': 'R3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-y+2/3,-x+1/3,z+5/6', 'x+2/3,x-y+1/3,z+5/6', '-x+y+2/3,y+1/3,z+5/6', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-y+1/3,-x+2/3,z+7/6', 'x+1/3,x-y+2/3,z+7/6', '-x+y+1/3,y+2/3,z+7/6'], 'universal_h_m': 'R3c:H'}, {'hall': ' P 3* -2n', 'hermann_mauguin': 'R3c', 'hermann_mauguin_u': 'R3c', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', 'y+1/2,x+1/2,z+1/2', 'z+1/2,y+1/2,x+1/2', 'x+1/2,z+1/2,y+1/2'], 'number': 161, 'point_group': '3m', 'schoenflies': 'C3v^6', 'short_h_m': 'R3c', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', 'y+1/2,x+1/2,z+1/2', 'z+1/2,y+1/2,x+1/2', 'x+1/2,z+1/2,y+1/2'], 'universal_h_m': 'R3c:R'}, {'hall': '-P 3 2', 'hermann_mauguin': 'P-31m', 'hermann_mauguin_u': 'P-31m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'number': 162, 'point_group': '-3m', 'schoenflies': 'D3d^1', 'short_h_m': 'P-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'universal_h_m': 'P-31m'}, {'hall': '-P 3 2c', 'hermann_mauguin': 'P-31c', 'hermann_mauguin_u': 'P-31c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z+1/2', 'x,x-y,-z+1/2', '-x+y,y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z-1/2', '-x,-x+y,z-1/2', 'x-y,-y,z-1/2'], 'number': 163, 'point_group': '-3m', 'schoenflies': 'D3d^2', 'short_h_m': 'P-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z+1/2', 'x,x-y,-z+1/2', '-x+y,y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z-1/2', '-x,-x+y,z-1/2', 'x-y,-y,z-1/2'], 'universal_h_m': 'P-31c'}, {'hall': '-P 3 2"', 'hermann_mauguin': 'P-3m1', 'hermann_mauguin_u': 'P-3m1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 164, 'point_group': '-3m', 'schoenflies': 'D3d^3', 'short_h_m': 'P-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'universal_h_m': 'P-3m1'}, {'hall': '-P 3 2"c', 'hermann_mauguin': 'P-3c1', 'hermann_mauguin_u': 'P-3c1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'number': 165, 'point_group': '-3m', 'schoenflies': 'D3d^4', 'short_h_m': 'P-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'universal_h_m': 'P-3c1'}, {'hall': '-R 3 2"', 'hermann_mauguin': 'R-3m', 'hermann_mauguin_u': 'R-3m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 166, 'point_group': '-3m', 'schoenflies': 'D3d^5', 'short_h_m': 'R-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+1/3', '-x+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,-y+1/3,-z+1/3', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', '-y+2/3,-x+1/3,z+1/3', 'x+2/3,x-y+1/3,z+1/3', '-x+y+2/3,y+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+2/3', '-x+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,-y+2/3,-z+2/3', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3', '-y+1/3,-x+2/3,z+2/3', 'x+1/3,x-y+2/3,z+2/3', '-x+y+1/3,y+2/3,z+2/3'], 'universal_h_m': 'R-3m:H'}, {'hall': '-P 3* 2', 'hermann_mauguin': 'R-3m', 'hermann_mauguin_u': 'R-3m', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,x,z', 'z,y,x', 'x,z,y'], 'number': 166, 'point_group': '-3m', 'schoenflies': 'D3d^5', 'short_h_m': 'R-3m', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,x,z', 'z,y,x', 'x,z,y'], 'universal_h_m': 'R-3m:R'}, {'hall': '-R 3 2"c', 'hermann_mauguin': 'R-3c', 'hermann_mauguin_u': 'R-3c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'number': 167, 'point_group': '-3m', 'schoenflies': 'D3d^6', 'short_h_m': 'R-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+5/6', '-x+2/3,-x+y+1/3,-z+5/6', 'x-y+2/3,-y+1/3,-z+5/6', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', '-y+2/3,-x+1/3,z-1/6', 'x+2/3,x-y+1/3,z-1/6', '-x+y+2/3,y+1/3,z-1/6', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+7/6', '-x+1/3,-x+y+2/3,-z+7/6', 'x-y+1/3,-y+2/3,-z+7/6', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3', '-y+1/3,-x+2/3,z+1/6', 'x+1/3,x-y+2/3,z+1/6', '-x+y+1/3,y+2/3,z+1/6'], 'universal_h_m': 'R-3c:H'}, {'hall': '-P 3* 2n', 'hermann_mauguin': 'R-3c', 'hermann_mauguin_u': 'R-3c', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y+1/2,-x+1/2,-z+1/2', '-z+1/2,-y+1/2,-x+1/2', '-x+1/2,-z+1/2,-y+1/2', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y-1/2,x-1/2,z-1/2', 'z-1/2,y-1/2,x-1/2', 'x-1/2,z-1/2,y-1/2'], 'number': 167, 'point_group': '-3m', 'schoenflies': 'D3d^6', 'short_h_m': 'R-3c', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y+1/2,-x+1/2,-z+1/2', '-z+1/2,-y+1/2,-x+1/2', '-x+1/2,-z+1/2,-y+1/2', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y-1/2,x-1/2,z-1/2', 'z-1/2,y-1/2,x-1/2', 'x-1/2,z-1/2,y-1/2'], 'universal_h_m': 'R-3c:R'}, {'hall': ' P 6', 'hermann_mauguin': 'P6', 'hermann_mauguin_u': 'P6', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z'], 'number': 168, 'point_group': '6', 'schoenflies': 'C6^1', 'short_h_m': 'P6', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z'], 'universal_h_m': 'P6'}, {'hall': ' P 61', 'hermann_mauguin': 'P61', 'hermann_mauguin_u': 'P6_1', 'ncsym': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6'], 'number': 169, 'point_group': '6', 'schoenflies': 'C6^2', 'short_h_m': 'P6_1', 'symops': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6'], 'universal_h_m': 'P61'}, {'hall': ' P 65', 'hermann_mauguin': 'P65', 'hermann_mauguin_u': 'P6_5', 'ncsym': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6'], 'number': 170, 'point_group': '6', 'schoenflies': 'C6^3', 'short_h_m': 'P6_5', 'symops': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6'], 'universal_h_m': 'P65'}, {'hall': ' P 62', 'hermann_mauguin': 'P62', 'hermann_mauguin_u': 'P6_2', 'ncsym': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3'], 'number': 171, 'point_group': '6', 'schoenflies': 'C6^4', 'short_h_m': 'P6_2', 'symops': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3'], 'universal_h_m': 'P62'}, {'hall': ' P 64', 'hermann_mauguin': 'P64', 'hermann_mauguin_u': 'P6_4', 'ncsym': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3'], 'number': 172, 'point_group': '6', 'schoenflies': 'C6^5', 'short_h_m': 'P6_4', 'symops': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3'], 'universal_h_m': 'P64'}, {'hall': ' P 6c', 'hermann_mauguin': 'P63', 'hermann_mauguin_u': 'P6_3', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2'], 'number': 173, 'point_group': '6', 'schoenflies': 'C6^6', 'short_h_m': 'P6_3', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2'], 'universal_h_m': 'P63'}, {'hall': ' P -6', 'hermann_mauguin': 'P-6', 'hermann_mauguin_u': 'P-6', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z'], 'number': 174, 'point_group': '-6', 'schoenflies': 'C3h^1', 'short_h_m': 'P-6', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z'], 'universal_h_m': 'P-6'}, {'hall': '-P 6', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'universal_h_m': 'P6/m'}, {'hall': '-P 6c', 'hermann_mauguin': 'P63/m', 'hermann_mauguin_u': 'P6_3/m', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2'], 'number': 176, 'point_group': '6/m', 'schoenflies': 'C6h^2', 'short_h_m': 'P6_3/m', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2'], 'universal_h_m': 'P63/m'}, {'hall': ' P 6 2', 'hermann_mauguin': 'P622', 'hermann_mauguin_u': 'P622', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z'], 'number': 177, 'point_group': '622', 'schoenflies': 'D6^1', 'short_h_m': 'P622', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z'], 'universal_h_m': 'P622'}, {'hall': ' P 61 2 (0 0 5)', 'hermann_mauguin': 'P6122', 'hermann_mauguin_u': 'P6_122', 'ncsym': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6', '-y,-x,-z+5/6', 'x-y,-y,-z', 'x,x-y,-z+1/6', 'y,x,-z+1/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+2/3'], 'number': 178, 'point_group': '622', 'schoenflies': 'D6^2', 'short_h_m': 'P6_122', 'symops': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6', '-y,-x,-z+5/6', 'x-y,-y,-z', 'x,x-y,-z+1/6', 'y,x,-z+1/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+2/3'], 'universal_h_m': 'P6122'}, {'hall': ' P 65 2 (0 0 1)', 'hermann_mauguin': 'P6522', 'hermann_mauguin_u': 'P6_522', 'ncsym': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6', '-y,-x,-z+1/6', 'x-y,-y,-z', 'x,x-y,-z+5/6', 'y,x,-z+2/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/3'], 'number': 179, 'point_group': '622', 'schoenflies': 'D6^3', 'short_h_m': 'P6_522', 'symops': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6', '-y,-x,-z+1/6', 'x-y,-y,-z', 'x,x-y,-z+5/6', 'y,x,-z+2/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/3'], 'universal_h_m': 'P6522'}, {'hall': ' P 62 2 (0 0 4)', 'hermann_mauguin': 'P6222', 'hermann_mauguin_u': 'P6_222', 'ncsym': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3', '-y,-x,-z+2/3', 'x-y,-y,-z', 'x,x-y,-z+1/3', 'y,x,-z+2/3', '-x+y,y,-z', '-x,-x+y,-z+1/3'], 'number': 180, 'point_group': '622', 'schoenflies': 'D6^4', 'short_h_m': 'P6_222', 'symops': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3', '-y,-x,-z+2/3', 'x-y,-y,-z', 'x,x-y,-z+1/3', 'y,x,-z+2/3', '-x+y,y,-z', '-x,-x+y,-z+1/3'], 'universal_h_m': 'P6222'}, {'hall': ' P 64 2 (0 0 2)', 'hermann_mauguin': 'P6422', 'hermann_mauguin_u': 'P6_422', 'ncsym': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3', '-y,-x,-z+1/3', 'x-y,-y,-z', 'x,x-y,-z+2/3', 'y,x,-z+1/3', '-x+y,y,-z', '-x,-x+y,-z+2/3'], 'number': 181, 'point_group': '622', 'schoenflies': 'D6^5', 'short_h_m': 'P6_422', 'symops': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3', '-y,-x,-z+1/3', 'x-y,-y,-z', 'x,x-y,-z+2/3', 'y,x,-z+1/3', '-x+y,y,-z', '-x,-x+y,-z+2/3'], 'universal_h_m': 'P6422'}, {'hall': ' P 6c 2c', 'hermann_mauguin': 'P6322', 'hermann_mauguin_u': 'P6_322', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z'], 'number': 182, 'point_group': '622', 'schoenflies': 'D6^6', 'short_h_m': 'P6_322', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z'], 'universal_h_m': 'P6322'}, {'hall': ' P 6 -2', 'hermann_mauguin': 'P6mm', 'hermann_mauguin_u': 'P6mm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 183, 'point_group': '6mm', 'schoenflies': 'C6v^1', 'short_h_m': 'P6mm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'universal_h_m': 'P6mm'}, {'hall': ' P 6 -2c', 'hermann_mauguin': 'P6cc', 'hermann_mauguin_u': 'P6cc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'number': 184, 'point_group': '6mm', 'schoenflies': 'C6v^2', 'short_h_m': 'P6cc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'universal_h_m': 'P6cc'}, {'hall': ' P 6c -2', 'hermann_mauguin': 'P63cm', 'hermann_mauguin_u': 'P6_3cm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'number': 185, 'point_group': '6mm', 'schoenflies': 'C6v^3', 'short_h_m': 'P6_3cm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'universal_h_m': 'P63cm'}, {'hall': ' P 6c -2c', 'hermann_mauguin': 'P63mc', 'hermann_mauguin_u': 'P6_3mc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'number': 186, 'point_group': '6mm', 'schoenflies': 'C6v^4', 'short_h_m': 'P6_3mc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'universal_h_m': 'P63mc'}, {'hall': ' P -6 2', 'hermann_mauguin': 'P-6m2', 'hermann_mauguin_u': 'P-6m2', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', '-y,-x,-z', '-x+y,y,z', 'x,x-y,-z', '-y,-x,z', '-x+y,y,-z', 'x,x-y,z'], 'number': 187, 'point_group': '-6m2', 'schoenflies': 'D3h^1', 'short_h_m': 'P-6m2', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', '-y,-x,-z', '-x+y,y,z', 'x,x-y,-z', '-y,-x,z', '-x+y,y,-z', 'x,x-y,z'], 'universal_h_m': 'P-6m2'}, {'hall': ' P -6c 2', 'hermann_mauguin': 'P-6c2', 'hermann_mauguin_u': 'P-6c2', 'ncsym': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', '-y,-x,-z', '-x+y,y,z+1/2', 'x,x-y,-z', '-y,-x,z+1/2', '-x+y,y,-z', 'x,x-y,z+1/2'], 'number': 188, 'point_group': '-6m2', 'schoenflies': 'D3h^2', 'short_h_m': 'P-6c2', 'symops': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', '-y,-x,-z', '-x+y,y,z+1/2', 'x,x-y,-z', '-y,-x,z+1/2', '-x+y,y,-z', 'x,x-y,z+1/2'], 'universal_h_m': 'P-6c2'}, {'hall': ' P -6 -2', 'hermann_mauguin': 'P-62m', 'hermann_mauguin_u': 'P-62m', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', 'y,x,z', 'x-y,-y,-z', '-x,-x+y,z', 'y,x,-z', 'x-y,-y,z', '-x,-x+y,-z'], 'number': 189, 'point_group': '-6m2', 'schoenflies': 'D3h^3', 'short_h_m': 'P-62m', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', 'y,x,z', 'x-y,-y,-z', '-x,-x+y,z', 'y,x,-z', 'x-y,-y,z', '-x,-x+y,-z'], 'universal_h_m': 'P-62m'}, {'hall': ' P -6c -2c', 'hermann_mauguin': 'P-62c', 'hermann_mauguin_u': 'P-62c', 'ncsym': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', 'y,x,z+1/2', 'x-y,-y,-z', '-x,-x+y,z+1/2', 'y,x,-z', 'x-y,-y,z+1/2', '-x,-x+y,-z'], 'number': 190, 'point_group': '-6m2', 'schoenflies': 'D3h^4', 'short_h_m': 'P-62c', 'symops': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', 'y,x,z+1/2', 'x-y,-y,-z', '-x,-x+y,z+1/2', 'y,x,-z', 'x-y,-y,z+1/2', '-x,-x+y,-z'], 'universal_h_m': 'P-62c'}, {'hall': '-P 6 2', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'universal_h_m': 'P6/mmm'}, {'hall': '-P 6 2c', 'hermann_mauguin': 'P6/mcc', 'hermann_mauguin_u': 'P6/mcc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z-1/2', '-x+y,y,z-1/2', '-x,-x+y,z-1/2', '-y,-x,z-1/2', 'x-y,-y,z-1/2', 'x,x-y,z-1/2'], 'number': 192, 'point_group': '6/mmm', 'schoenflies': 'D6h^2', 'short_h_m': 'P6/mcc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z-1/2', '-x+y,y,z-1/2', '-x,-x+y,z-1/2', '-y,-x,z-1/2', 'x-y,-y,z-1/2', 'x,x-y,z-1/2'], 'universal_h_m': 'P6/mcc'}, {'hall': '-P 6c 2', 'hermann_mauguin': 'P63/mcm', 'hermann_mauguin_u': 'P6_3/mcm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z', '-x+y,y,z-1/2', '-x,-x+y,z', '-y,-x,z-1/2', 'x-y,-y,z', 'x,x-y,z-1/2'], 'number': 193, 'point_group': '6/mmm', 'schoenflies': 'D6h^3', 'short_h_m': 'P6_3/mcm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z', '-x+y,y,z-1/2', '-x,-x+y,z', '-y,-x,z-1/2', 'x-y,-y,z', 'x,x-y,z-1/2'], 'universal_h_m': 'P63/mcm'}, {'hall': '-P 6c 2c', 'hermann_mauguin': 'P63/mmc', 'hermann_mauguin_u': 'P6_3/mmc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z-1/2', '-x+y,y,z', '-x,-x+y,z-1/2', '-y,-x,z', 'x-y,-y,z-1/2', 'x,x-y,z'], 'number': 194, 'point_group': '6/mmm', 'schoenflies': 'D6h^4', 'short_h_m': 'P6_3/mmc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z-1/2', '-x+y,y,z', '-x,-x+y,z-1/2', '-y,-x,z', 'x-y,-y,z-1/2', 'x,x-y,z'], 'universal_h_m': 'P63/mmc'}, {'hall': ' P 2 2 3', 'hermann_mauguin': 'P23', 'hermann_mauguin_u': 'P23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 195, 'point_group': '23', 'schoenflies': 'T^1', 'short_h_m': 'P23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'universal_h_m': 'P23'}, {'hall': ' F 2 2 3', 'hermann_mauguin': 'F23', 'hermann_mauguin_u': 'F23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 196, 'point_group': '23', 'schoenflies': 'T^2', 'short_h_m': 'F23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x'], 'universal_h_m': 'F23'}, {'hall': ' I 2 2 3', 'hermann_mauguin': 'I23', 'hermann_mauguin_u': 'I23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 197, 'point_group': '23', 'schoenflies': 'T^3', 'short_h_m': 'I23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2'], 'universal_h_m': 'I23'}, {'hall': ' P 2ac 2ab 3', 'hermann_mauguin': 'P213', 'hermann_mauguin_u': 'P2_13', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'number': 198, 'point_group': '23', 'schoenflies': 'T^4', 'short_h_m': 'P2_13', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'universal_h_m': 'P213'}, {'hall': ' I 2b 2c 3', 'hermann_mauguin': 'I213', 'hermann_mauguin_u': 'I2_13', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'number': 199, 'point_group': '23', 'schoenflies': 'T^5', 'short_h_m': 'I2_13', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'z+1/2,-x+1/2,-y+1', '-z+1/2,x+1,-y+1', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-y+1/2,z+1,-x+1', '-y+1,-z+1/2,x+1'], 'universal_h_m': 'I213'}, {'hall': '-P 2 2 3', 'hermann_mauguin': 'Pm-3', 'hermann_mauguin_u': 'Pm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 200, 'point_group': 'm-3', 'schoenflies': 'Th^1', 'short_h_m': 'Pm-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'universal_h_m': 'Pm-3'}, {'hall': ' P 2 2 3 -1n', 'hermann_mauguin': 'Pn-3', 'hermann_mauguin_u': 'Pn-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'number': 201, 'point_group': 'm-3', 'schoenflies': 'Th^2', 'short_h_m': 'Pn-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Pn-3:1'}, {'hall': '-P 2ab 2bc 3', 'hermann_mauguin': 'Pn-3', 'hermann_mauguin_u': 'Pn-3', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2', '-z,-x,-y', 'z-1/2,x-1/2,-y', '-z,x-1/2,y-1/2', 'z-1/2,-x,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', 'y-1/2,-z,x-1/2', 'y-1/2,z-1/2,-x'], 'number': 201, 'point_group': 'm-3', 'schoenflies': 'Th^2', 'short_h_m': 'Pn-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2', '-z,-x,-y', 'z-1/2,x-1/2,-y', '-z,x-1/2,y-1/2', 'z-1/2,-x,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', 'y-1/2,-z,x-1/2', 'y-1/2,z-1/2,-x'], 'universal_h_m': 'Pn-3:2'}, {'hall': '-F 2 2 3', 'hermann_mauguin': 'Fm-3', 'hermann_mauguin_u': 'Fm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 202, 'point_group': 'm-3', 'schoenflies': 'Th^3', 'short_h_m': 'Fm-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', '-z,-x+1/2,-y+1/2', 'z,x+1/2,-y+1/2', '-z,x+1/2,y+1/2', 'z,-x+1/2,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z+1/2,x+1/2', 'y,-z+1/2,x+1/2', 'y,z+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', '-z+1/2,-x,-y+1/2', 'z+1/2,x,-y+1/2', '-z+1/2,x,y+1/2', 'z+1/2,-x,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z,-x+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', '-z+1/2,-x+1/2,-y', 'z+1/2,x+1/2,-y', '-z+1/2,x+1/2,y', 'z+1/2,-x+1/2,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,x', 'y+1/2,-z+1/2,x', 'y+1/2,z+1/2,-x'], 'universal_h_m': 'Fm-3'}, {'hall': ' F 2 2 3 -1d', 'hermann_mauguin': 'Fd-3', 'hermann_mauguin_u': 'Fd-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', '-z+1/4,-x+1/4,-y+1/4', 'z+1/4,x+1/4,-y+1/4', '-z+1/4,x+1/4,y+1/4', 'z+1/4,-x+1/4,y+1/4', '-y+1/4,-z+1/4,-x+1/4', '-y+1/4,z+1/4,x+1/4', 'y+1/4,-z+1/4,x+1/4', 'y+1/4,z+1/4,-x+1/4'], 'number': 203, 'point_group': 'm-3', 'schoenflies': 'Th^4', 'short_h_m': 'Fd-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', '-z+1/4,-x+1/4,-y+1/4', 'z+1/4,x+1/4,-y+1/4', '-z+1/4,x+1/4,y+1/4', 'z+1/4,-x+1/4,y+1/4', '-y+1/4,-z+1/4,-x+1/4', '-y+1/4,z+1/4,x+1/4', 'y+1/4,-z+1/4,x+1/4', 'y+1/4,z+1/4,-x+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', '-x+1/4,-y+3/4,-z+3/4', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', 'x+1/4,-y+3/4,z+3/4', '-z+1/4,-x+3/4,-y+3/4', 'z+1/4,x+3/4,-y+3/4', '-z+1/4,x+3/4,y+3/4', 'z+1/4,-x+3/4,y+3/4', '-y+1/4,-z+3/4,-x+3/4', '-y+1/4,z+3/4,x+3/4', 'y+1/4,-z+3/4,x+3/4', 'y+1/4,z+3/4,-x+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', '-x+3/4,-y+1/4,-z+3/4', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', 'x+3/4,-y+1/4,z+3/4', '-z+3/4,-x+1/4,-y+3/4', 'z+3/4,x+1/4,-y+3/4', '-z+3/4,x+1/4,y+3/4', 'z+3/4,-x+1/4,y+3/4', '-y+3/4,-z+1/4,-x+3/4', '-y+3/4,z+1/4,x+3/4', 'y+3/4,-z+1/4,x+3/4', 'y+3/4,z+1/4,-x+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x', '-x+3/4,-y+3/4,-z+1/4', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', 'x+3/4,-y+3/4,z+1/4', '-z+3/4,-x+3/4,-y+1/4', 'z+3/4,x+3/4,-y+1/4', '-z+3/4,x+3/4,y+1/4', 'z+3/4,-x+3/4,y+1/4', '-y+3/4,-z+3/4,-x+1/4', '-y+3/4,z+3/4,x+1/4', 'y+3/4,-z+3/4,x+1/4', 'y+3/4,z+3/4,-x+1/4'], 'universal_h_m': 'Fd-3:1'}, {'hall': '-F 2uv 2vw 3', 'hermann_mauguin': 'Fd-3', 'hermann_mauguin_u': 'Fd-3', 'ncsym': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', 'z,x,y', '-z+1/4,-x+1/4,y', 'z,-x+1/4,-y+1/4', '-z+1/4,x,-y+1/4', 'y,z,x', 'y,-z+1/4,-x+1/4', '-y+1/4,z,-x+1/4', '-y+1/4,-z+1/4,x', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', '-z,-x,-y', 'z-1/4,x-1/4,-y', '-z,x-1/4,y-1/4', 'z-1/4,-x,y-1/4', '-y,-z,-x', '-y,z-1/4,x-1/4', 'y-1/4,-z,x-1/4', 'y-1/4,z-1/4,-x'], 'number': 203, 'point_group': 'm-3', 'schoenflies': 'Th^4', 'short_h_m': 'Fd-3', 'symops': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', 'z,x,y', '-z+1/4,-x+1/4,y', 'z,-x+1/4,-y+1/4', '-z+1/4,x,-y+1/4', 'y,z,x', 'y,-z+1/4,-x+1/4', '-y+1/4,z,-x+1/4', '-y+1/4,-z+1/4,x', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', '-z,-x,-y', 'z-1/4,x-1/4,-y', '-z,x-1/4,y-1/4', 'z-1/4,-x,y-1/4', '-y,-z,-x', '-y,z-1/4,x-1/4', 'y-1/4,-z,x-1/4', 'y-1/4,z-1/4,-x', 'x,y+1/2,z+1/2', '-x+1/4,-y+3/4,z+1/2', 'x,-y+3/4,-z+3/4', '-x+1/4,y+1/2,-z+3/4', 'z,x+1/2,y+1/2', '-z+1/4,-x+3/4,y+1/2', 'z,-x+3/4,-y+3/4', '-z+1/4,x+1/2,-y+3/4', 'y,z+1/2,x+1/2', 'y,-z+3/4,-x+3/4', '-y+1/4,z+1/2,-x+3/4', '-y+1/4,-z+3/4,x+1/2', '-x,-y+1/2,-z+1/2', 'x-1/4,y+1/4,-z+1/2', '-x,y+1/4,z+1/4', 'x-1/4,-y+1/2,z+1/4', '-z,-x+1/2,-y+1/2', 'z-1/4,x+1/4,-y+1/2', '-z,x+1/4,y+1/4', 'z-1/4,-x+1/2,y+1/4', '-y,-z+1/2,-x+1/2', '-y,z+1/4,x+1/4', 'y-1/4,-z+1/2,x+1/4', 'y-1/4,z+1/4,-x+1/2', 'x+1/2,y,z+1/2', '-x+3/4,-y+1/4,z+1/2', 'x+1/2,-y+1/4,-z+3/4', '-x+3/4,y,-z+3/4', 'z+1/2,x,y+1/2', '-z+3/4,-x+1/4,y+1/2', 'z+1/2,-x+1/4,-y+3/4', '-z+3/4,x,-y+3/4', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/4,-x+3/4', '-y+3/4,z,-x+3/4', '-y+3/4,-z+1/4,x+1/2', '-x+1/2,-y,-z+1/2', 'x+1/4,y-1/4,-z+1/2', '-x+1/2,y-1/4,z+1/4', 'x+1/4,-y,z+1/4', '-z+1/2,-x,-y+1/2', 'z+1/4,x-1/4,-y+1/2', '-z+1/2,x-1/4,y+1/4', 'z+1/4,-x,y+1/4', '-y+1/2,-z,-x+1/2', '-y+1/2,z-1/4,x+1/4', 'y+1/4,-z,x+1/4', 'y+1/4,z-1/4,-x+1/2', 'x+1/2,y+1/2,z', '-x+3/4,-y+3/4,z', 'x+1/2,-y+3/4,-z+1/4', '-x+3/4,y+1/2,-z+1/4', 'z+1/2,x+1/2,y', '-z+3/4,-x+3/4,y', 'z+1/2,-x+3/4,-y+1/4', '-z+3/4,x+1/2,-y+1/4', 'y+1/2,z+1/2,x', 'y+1/2,-z+3/4,-x+1/4', '-y+3/4,z+1/2,-x+1/4', '-y+3/4,-z+3/4,x', '-x+1/2,-y+1/2,-z', 'x+1/4,y+1/4,-z', '-x+1/2,y+1/4,z-1/4', 'x+1/4,-y+1/2,z-1/4', '-z+1/2,-x+1/2,-y', 'z+1/4,x+1/4,-y', '-z+1/2,x+1/4,y-1/4', 'z+1/4,-x+1/2,y-1/4', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/4,x-1/4', 'y+1/4,-z+1/2,x-1/4', 'y+1/4,z+1/4,-x'], 'universal_h_m': 'Fd-3:2'}, {'hall': '-I 2 2 3', 'hermann_mauguin': 'Im-3', 'hermann_mauguin_u': 'Im-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 204, 'point_group': 'm-3', 'schoenflies': 'Th^5', 'short_h_m': 'Im-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Im-3'}, {'hall': '-P 2ac 2ab 3', 'hermann_mauguin': 'Pa-3', 'hermann_mauguin_u': 'Pa-3', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z-1/2,x,-y-1/2', '-z-1/2,x-1/2,y', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y-1/2,z-1/2,x', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'number': 205, 'point_group': 'm-3', 'schoenflies': 'Th^6', 'short_h_m': 'Pa-3', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z-1/2,x,-y-1/2', '-z-1/2,x-1/2,y', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y-1/2,z-1/2,x', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'universal_h_m': 'Pa-3'}, {'hall': '-I 2b 2c 3', 'hermann_mauguin': 'Ia-3', 'hermann_mauguin_u': 'Ia-3', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z,x-1/2,-y', '-z,x,y-1/2', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y,z,x-1/2', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'number': 206, 'point_group': 'm-3', 'schoenflies': 'Th^7', 'short_h_m': 'Ia-3', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z,x-1/2,-y', '-z,x,y-1/2', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y,z,x-1/2', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'z+1/2,-x+1/2,-y+1', '-z+1/2,x+1,-y+1', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-y+1/2,z+1,-x+1', '-y+1,-z+1/2,x+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x,-y+1/2', '-z+1/2,x+1/2,y', 'z+1/2,-x,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x', 'y+1/2,-z,x', 'y,z+1/2,-x'], 'universal_h_m': 'Ia-3'}, {'hall': ' P 4 2 3', 'hermann_mauguin': 'P432', 'hermann_mauguin_u': 'P432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 207, 'point_group': '432', 'schoenflies': 'O^1', 'short_h_m': 'P432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'universal_h_m': 'P432'}, {'hall': ' P 4n 2 3', 'hermann_mauguin': 'P4232', 'hermann_mauguin_u': 'P4_232', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'number': 208, 'point_group': '432', 'schoenflies': 'O^2', 'short_h_m': 'P4_232', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'universal_h_m': 'P4232'}, {'hall': ' F 4 2 3', 'hermann_mauguin': 'F432', 'hermann_mauguin_u': 'F432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 209, 'point_group': '432', 'schoenflies': 'O^3', 'short_h_m': 'F432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x+1/2,-y+1/2', 'x,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x,-z+1/2', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1/2,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,-y', 'x+1/2,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x'], 'universal_h_m': 'F432'}, {'hall': ' F 4d 2 3', 'hermann_mauguin': 'F4132', 'hermann_mauguin_u': 'F4_132', 'ncsym': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4'], 'number': 210, 'point_group': '432', 'schoenflies': 'O^4', 'short_h_m': 'F4_132', 'symops': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4', 'x,y+1/2,z+1/2', '-y+1/4,x+3/4,z+3/4', '-x,-y+1,z+1', 'y+3/4,-x+3/4,z+5/4', 'x,-y+1/2,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x,y+1,-z+1', '-y+3/4,-x+3/4,-z+5/4', 'z,x+1/2,y+1/2', '-x+1/4,z+3/4,y+3/4', '-z,-x+1,y+1', 'x+3/4,-z+3/4,y+5/4', 'z,-x+1/2,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z,x+1,-y+1', '-x+3/4,-z+3/4,-y+5/4', 'y,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', 'z+1/4,y+5/4,-x+5/4', '-y+1/2,z+1,-x+1/2', '-z+1/4,-y+3/4,-x+3/4', '-y,-z+1/2,x+1/2', 'z+1/4,-y+5/4,x+5/4', '-z+3/4,y+5/4,x+3/4', 'x+1/2,y,z+1/2', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y+1/2,z+1', 'y+5/4,-x+1/4,z+5/4', 'x+1/2,-y,-z+1/2', 'y+3/4,x+1/4,-z+3/4', '-x+1/2,y+1/2,-z+1', '-y+5/4,-x+1/4,-z+5/4', 'z+1/2,x,y+1/2', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x+1/2,y+1', 'x+5/4,-z+1/4,y+5/4', 'z+1/2,-x,-y+1/2', 'x+3/4,z+1/4,-y+3/4', '-z+1/2,x+1/2,-y+1', '-x+5/4,-z+1/4,-y+5/4', 'y+1/2,z,x+1/2', 'y+1,-z,-x+1', 'z+3/4,y+3/4,-x+5/4', '-y+1,z+1/2,-x+1/2', '-z+3/4,-y+1/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+5/4', '-z+5/4,y+3/4,x+3/4', 'x+1/2,y+1/2,z', '-y+3/4,x+3/4,z+1/4', '-x+1/2,-y+1,z+1/2', 'y+5/4,-x+3/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+3/4,-z+1/4', '-x+1/2,y+1,-z+1/2', '-y+5/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y', '-x+3/4,z+3/4,y+1/4', '-z+1/2,-x+1,y+1/2', 'x+5/4,-z+3/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+3/4,-y+1/4', '-z+1/2,x+1,-y+1/2', '-x+5/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x', 'y+1,-z+1/2,-x+1/2', 'z+3/4,y+5/4,-x+3/4', '-y+1,z+1,-x', '-z+3/4,-y+3/4,-x+1/4', '-y+1/2,-z+1/2,x', 'z+3/4,-y+5/4,x+3/4', '-z+5/4,y+5/4,x+1/4'], 'universal_h_m': 'F4132'}, {'hall': ' I 4 2 3', 'hermann_mauguin': 'I432', 'hermann_mauguin_u': 'I432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 211, 'point_group': '432', 'schoenflies': 'O^5', 'short_h_m': 'I432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'universal_h_m': 'I432'}, {'hall': ' P 4acd 2ab 3', 'hermann_mauguin': 'P4332', 'hermann_mauguin_u': 'P4_332', 'ncsym': ['x,y,z', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+1/4', 'x+1/2,-y+1/2,-z', 'y+1/4,x+3/4,-z+3/4', '-x,y+1/2,-z+1/2', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x,y+1/2', 'x+3/4,-z+3/4,y+1/4', 'z+1/2,-x+1/2,-y', 'x+1/4,z+3/4,-y+3/4', '-z,x+1/2,-y+1/2', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+1/4,y+3/4,-x+3/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'number': 212, 'point_group': '432', 'schoenflies': 'O^6', 'short_h_m': 'P4_332', 'symops': ['x,y,z', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+1/4', 'x+1/2,-y+1/2,-z', 'y+1/4,x+3/4,-z+3/4', '-x,y+1/2,-z+1/2', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x,y+1/2', 'x+3/4,-z+3/4,y+1/4', 'z+1/2,-x+1/2,-y', 'x+1/4,z+3/4,-y+3/4', '-z,x+1/2,-y+1/2', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+1/4,y+3/4,-x+3/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'universal_h_m': 'P4332'}, {'hall': ' P 4bd 2ab 3', 'hermann_mauguin': 'P4132', 'hermann_mauguin_u': 'P4_132', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+3/4,-y+3/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+1/4,-y+1/4,x+3/4', '-z+1/4,y+3/4,x+1/4'], 'number': 213, 'point_group': '432', 'schoenflies': 'O^7', 'short_h_m': 'P4_132', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+3/4,-y+3/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+1/4,-y+1/4,x+3/4', '-z+1/4,y+3/4,x+1/4'], 'universal_h_m': 'P4132'}, {'hall': ' I 4bd 2c 3', 'hermann_mauguin': 'I4132', 'hermann_mauguin_u': 'I4_132', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'number': 214, 'point_group': '432', 'schoenflies': 'O^8', 'short_h_m': 'I4_132', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y+1/2', '-x+3/4,z+5/4,y+3/4', '-z+1,-x+1/2,y+1', 'x+3/4,-z+3/4,y+5/4', 'z+1/2,-x+1/2,-y+1', 'x+3/4,z+5/4,-y+5/4', '-z+1,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x+1/2', 'y+1,-z+1,-x+1/2', 'z+5/4,y+3/4,-x+3/4', '-y+1/2,z+1,-x+1', '-z+3/4,-y+3/4,-x+3/4', '-y+1,-z+1/2,x+1', 'z+5/4,-y+5/4,x+3/4', '-z+5/4,y+3/4,x+5/4'], 'universal_h_m': 'I4132'}, {'hall': ' P -4 2 3', 'hermann_mauguin': 'P-43m', 'hermann_mauguin_u': 'P-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 215, 'point_group': '-43m', 'schoenflies': 'Td^1', 'short_h_m': 'P-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'P-43m'}, {'hall': ' F -4 2 3', 'hermann_mauguin': 'F-43m', 'hermann_mauguin_u': 'F-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 216, 'point_group': '-43m', 'schoenflies': 'Td^2', 'short_h_m': 'F-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x', 'x,y+1/2,z+1/2', 'y,-x+1/2,-z+1/2', '-x,-y+1/2,z+1/2', '-y,x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', '-y,-x+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'y,x+1/2,z+1/2', 'z,x+1/2,y+1/2', 'x,-z+1/2,-y+1/2', '-z,-x+1/2,y+1/2', '-x,z+1/2,-y+1/2', 'z,-x+1/2,-y+1/2', '-x,-z+1/2,y+1/2', '-z,x+1/2,-y+1/2', 'x,z+1/2,y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-z,-y+1/2,x+1/2', '-y,z+1/2,-x+1/2', 'z,y+1/2,x+1/2', '-y,-z+1/2,x+1/2', '-z,y+1/2,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', 'y+1/2,-x,-z+1/2', '-x+1/2,-y,z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,-y,-z+1/2', '-y+1/2,-x,z+1/2', '-x+1/2,y,-z+1/2', 'y+1/2,x,z+1/2', 'z+1/2,x,y+1/2', 'x+1/2,-z,-y+1/2', '-z+1/2,-x,y+1/2', '-x+1/2,z,-y+1/2', 'z+1/2,-x,-y+1/2', '-x+1/2,-z,y+1/2', '-z+1/2,x,-y+1/2', 'x+1/2,z,y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-z+1/2,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x+1/2', '-y+1/2,-z,x+1/2', '-z+1/2,y,-x+1/2', 'z+1/2,-y,-x+1/2', 'x+1/2,y+1/2,z', 'y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,z', '-y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z', 'z+1/2,x+1/2,y', 'x+1/2,-z+1/2,-y', '-z+1/2,-x+1/2,y', '-x+1/2,z+1/2,-y', 'z+1/2,-x+1/2,-y', '-x+1/2,-z+1/2,y', '-z+1/2,x+1/2,-y', 'x+1/2,z+1/2,y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-z+1/2,-y+1/2,x', '-y+1/2,z+1/2,-x', 'z+1/2,y+1/2,x', '-y+1/2,-z+1/2,x', '-z+1/2,y+1/2,-x', 'z+1/2,-y+1/2,-x'], 'universal_h_m': 'F-43m'}, {'hall': ' I -4 2 3', 'hermann_mauguin': 'I-43m', 'hermann_mauguin_u': 'I-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 217, 'point_group': '-43m', 'schoenflies': 'Td^3', 'short_h_m': 'I-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', 'z+1/2,x+1/2,y+1/2', 'x+1/2,-z+1/2,-y+1/2', '-z+1/2,-x+1/2,y+1/2', '-x+1/2,z+1/2,-y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-x+1/2,-z+1/2,y+1/2', '-z+1/2,x+1/2,-y+1/2', 'x+1/2,z+1/2,y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-z+1/2,-y+1/2,x+1/2', '-y+1/2,z+1/2,-x+1/2', 'z+1/2,y+1/2,x+1/2', '-y+1/2,-z+1/2,x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'I-43m'}, {'hall': ' P -4n 2 3', 'hermann_mauguin': 'P-43n', 'hermann_mauguin_u': 'P-43n', 'ncsym': ['x,y,z', 'y+1/2,-x+1/2,-z+1/2', '-x,-y,z', '-y+1/2,x+1/2,-z+1/2', 'x,-y,-z', '-y+1/2,-x+1/2,z+1/2', '-x,y,-z', 'y+1/2,x+1/2,z+1/2', 'z,x,y', 'x+1/2,-z+1/2,-y+1/2', '-z,-x,y', '-x+1/2,z+1/2,-y+1/2', 'z,-x,-y', '-x+1/2,-z+1/2,y+1/2', '-z,x,-y', 'x+1/2,z+1/2,y+1/2', 'y,z,x', 'y,-z,-x', '-z+1/2,-y+1/2,x+1/2', '-y,z,-x', 'z+1/2,y+1/2,x+1/2', '-y,-z,x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 218, 'point_group': '-43m', 'schoenflies': 'Td^4', 'short_h_m': 'P-43n', 'symops': ['x,y,z', 'y+1/2,-x+1/2,-z+1/2', '-x,-y,z', '-y+1/2,x+1/2,-z+1/2', 'x,-y,-z', '-y+1/2,-x+1/2,z+1/2', '-x,y,-z', 'y+1/2,x+1/2,z+1/2', 'z,x,y', 'x+1/2,-z+1/2,-y+1/2', '-z,-x,y', '-x+1/2,z+1/2,-y+1/2', 'z,-x,-y', '-x+1/2,-z+1/2,y+1/2', '-z,x,-y', 'x+1/2,z+1/2,y+1/2', 'y,z,x', 'y,-z,-x', '-z+1/2,-y+1/2,x+1/2', '-y,z,-x', 'z+1/2,y+1/2,x+1/2', '-y,-z,x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'P-43n'}, {'hall': ' F -4a 2 3', 'hermann_mauguin': 'F-43c', 'hermann_mauguin_u': 'F-43c', 'ncsym': ['x,y,z', 'y+1/2,-x,-z', '-x+1/2,-y+1/2,z', '-y,x+1/2,-z', 'x,-y,-z', '-y+1/2,-x,z', '-x+1/2,y+1/2,-z', 'y,x+1/2,z', 'z,x,y', 'x+1/2,-z,-y', '-z+1/2,-x+1/2,y', '-x,z+1/2,-y', 'z,-x,-y', '-x+1/2,-z,y', '-z+1/2,x+1/2,-y', 'x,z+1/2,y', 'y,z,x', 'y,-z+1/2,-x+1/2', '-z,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x', '-y,-z,x', '-z,y,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 219, 'point_group': '-43m', 'schoenflies': 'Td^5', 'short_h_m': 'F-43c', 'symops': ['x,y,z', 'y+1/2,-x,-z', '-x+1/2,-y+1/2,z', '-y,x+1/2,-z', 'x,-y,-z', '-y+1/2,-x,z', '-x+1/2,y+1/2,-z', 'y,x+1/2,z', 'z,x,y', 'x+1/2,-z,-y', '-z+1/2,-x+1/2,y', '-x,z+1/2,-y', 'z,-x,-y', '-x+1/2,-z,y', '-z+1/2,x+1/2,-y', 'x,z+1/2,y', 'y,z,x', 'y,-z+1/2,-x+1/2', '-z,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x', '-y,-z,x', '-z,y,-x+1/2', 'z+1/2,-y+1/2,-x+1/2', 'x,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1,z+1/2', '-y,x+1,-z+1/2', 'x,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1,-z+1/2', 'y,x+1,z+1/2', 'z,x+1/2,y+1/2', 'x+1/2,-z+1/2,-y+1/2', '-z+1/2,-x+1,y+1/2', '-x,z+1,-y+1/2', 'z,-x+1/2,-y+1/2', '-x+1/2,-z+1/2,y+1/2', '-z+1/2,x+1,-y+1/2', 'x,z+1,y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1,-x+1', '-z,-y+1/2,x+1', '-y+1/2,z+1/2,-x+1', 'z+1/2,y+1/2,x+1/2', '-y,-z+1/2,x+1/2', '-z,y+1/2,-x+1', 'z+1/2,-y+1,-x+1', 'x+1/2,y,z+1/2', 'y+1,-x,-z+1/2', '-x+1,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', '-y+1,-x,z+1/2', '-x+1,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', 'z+1/2,x,y+1/2', 'x+1,-z,-y+1/2', '-z+1,-x+1/2,y+1/2', '-x+1/2,z+1/2,-y+1/2', 'z+1/2,-x,-y+1/2', '-x+1,-z,y+1/2', '-z+1,x+1/2,-y+1/2', 'x+1/2,z+1/2,y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x+1', '-z+1/2,-y,x+1', '-y+1,z,-x+1', 'z+1,y,x+1/2', '-y+1/2,-z,x+1/2', '-z+1/2,y,-x+1', 'z+1,-y+1/2,-x+1', 'x+1/2,y+1/2,z', 'y+1,-x+1/2,-z', '-x+1,-y+1,z', '-y+1/2,x+1,-z', 'x+1/2,-y+1/2,-z', '-y+1,-x+1/2,z', '-x+1,y+1,-z', 'y+1/2,x+1,z', 'z+1/2,x+1/2,y', 'x+1,-z+1/2,-y', '-z+1,-x+1,y', '-x+1/2,z+1,-y', 'z+1/2,-x+1/2,-y', '-x+1,-z+1/2,y', '-z+1,x+1,-y', 'x+1/2,z+1,y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1,-x+1/2', '-z+1/2,-y+1/2,x+1/2', '-y+1,z+1/2,-x+1/2', 'z+1,y+1/2,x', '-y+1/2,-z+1/2,x', '-z+1/2,y+1/2,-x+1/2', 'z+1,-y+1,-x+1/2'], 'universal_h_m': 'F-43c'}, {'hall': ' I -4bd 2c 3', 'hermann_mauguin': 'I-43d', 'hermann_mauguin_u': 'I-43d', 'ncsym': ['x,y,z', 'y+1/4,-x+3/4,-z+1/4', '-x,-y+1/2,z', '-y+3/4,x+3/4,-z+1/4', 'x,-y,-z+1/2', '-y+1/4,-x+3/4,z+3/4', '-x,y+1/2,-z+1/2', 'y+3/4,x+3/4,z+3/4', 'z,x,y', 'x+1/4,-z+3/4,-y+1/4', '-z,-x+1/2,y', '-x+3/4,z+3/4,-y+1/4', 'z,-x,-y+1/2', '-x+1/4,-z+3/4,y+3/4', '-z,x+1/2,-y+1/2', 'x+3/4,z+3/4,y+3/4', 'y,z,x', 'y,-z,-x+1/2', '-z+1/4,-y+3/4,x+3/4', '-y,z+1/2,-x+1/2', 'z+1/4,y+1/4,x+1/4', '-y+1/2,-z,x+1/2', '-z+1/4,y+1/4,-x+3/4', 'z+3/4,-y+1/4,-x+3/4'], 'number': 220, 'point_group': '-43m', 'schoenflies': 'Td^6', 'short_h_m': 'I-43d', 'symops': ['x,y,z', 'y+1/4,-x+3/4,-z+1/4', '-x,-y+1/2,z', '-y+3/4,x+3/4,-z+1/4', 'x,-y,-z+1/2', '-y+1/4,-x+3/4,z+3/4', '-x,y+1/2,-z+1/2', 'y+3/4,x+3/4,z+3/4', 'z,x,y', 'x+1/4,-z+3/4,-y+1/4', '-z,-x+1/2,y', '-x+3/4,z+3/4,-y+1/4', 'z,-x,-y+1/2', '-x+1/4,-z+3/4,y+3/4', '-z,x+1/2,-y+1/2', 'x+3/4,z+3/4,y+3/4', 'y,z,x', 'y,-z,-x+1/2', '-z+1/4,-y+3/4,x+3/4', '-y,z+1/2,-x+1/2', 'z+1/4,y+1/4,x+1/4', '-y+1/2,-z,x+1/2', '-z+1/4,y+1/4,-x+3/4', 'z+3/4,-y+1/4,-x+3/4', 'x+1/2,y+1/2,z+1/2', 'y+3/4,-x+5/4,-z+3/4', '-x+1/2,-y+1,z+1/2', '-y+5/4,x+5/4,-z+3/4', 'x+1/2,-y+1/2,-z+1', '-y+3/4,-x+5/4,z+5/4', '-x+1/2,y+1,-z+1', 'y+5/4,x+5/4,z+5/4', 'z+1/2,x+1/2,y+1/2', 'x+3/4,-z+5/4,-y+3/4', '-z+1/2,-x+1,y+1/2', '-x+5/4,z+5/4,-y+3/4', 'z+1/2,-x+1/2,-y+1', '-x+3/4,-z+5/4,y+5/4', '-z+1/2,x+1,-y+1', 'x+5/4,z+5/4,y+5/4', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-z+3/4,-y+5/4,x+5/4', '-y+1/2,z+1,-x+1', 'z+3/4,y+3/4,x+3/4', '-y+1,-z+1/2,x+1', '-z+3/4,y+3/4,-x+5/4', 'z+5/4,-y+3/4,-x+5/4'], 'universal_h_m': 'I-43d'}, {'hall': '-P 4 2 3', 'hermann_mauguin': 'Pm-3m', 'hermann_mauguin_u': 'Pm-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 221, 'point_group': 'm-3m', 'schoenflies': 'Oh^1', 'short_h_m': 'Pm-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'Pm-3m'}, {'hall': ' P 4 2 3 -1n', 'hermann_mauguin': 'Pn-3n', 'hermann_mauguin_u': 'Pn-3n', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 222, 'point_group': 'm-3m', 'schoenflies': 'Oh^2', 'short_h_m': 'Pn-3n', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'Pn-3n:1'}, {'hall': '-P 4a 2bc 3', 'hermann_mauguin': 'Pn-3n', 'hermann_mauguin_u': 'Pn-3n', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x-1/2,y-1/2', '-x,-z,y-1/2', 'z-1/2,-x,y-1/2', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y-1/2,x-1/2', 'y-1/2,z-1/2,-x', '-z,y-1/2,-x', 'z-1/2,-y,-x'], 'number': 222, 'point_group': 'm-3m', 'schoenflies': 'Oh^2', 'short_h_m': 'Pn-3n', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x-1/2,y-1/2', '-x,-z,y-1/2', 'z-1/2,-x,y-1/2', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y-1/2,x-1/2', 'y-1/2,z-1/2,-x', '-z,y-1/2,-x', 'z-1/2,-y,-x'], 'universal_h_m': 'Pn-3n:2'}, {'hall': '-P 4n 2 3', 'hermann_mauguin': 'Pm-3n', 'hermann_mauguin_u': 'Pm-3n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y,z', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z-1/2,-y-1/2', 'z,x,-y', '-x-1/2,z-1/2,-y-1/2', '-z,x,y', '-x-1/2,-z-1/2,y-1/2', 'z,-x,y', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z,x', '-z-1/2,-y-1/2,x-1/2', 'y,-z,x', 'z-1/2,y-1/2,x-1/2', 'y,z,-x', '-z-1/2,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'number': 223, 'point_group': 'm-3m', 'schoenflies': 'Oh^3', 'short_h_m': 'Pm-3n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y,z', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z-1/2,-y-1/2', 'z,x,-y', '-x-1/2,z-1/2,-y-1/2', '-z,x,y', '-x-1/2,-z-1/2,y-1/2', 'z,-x,y', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z,x', '-z-1/2,-y-1/2,x-1/2', 'y,-z,x', 'z-1/2,y-1/2,x-1/2', 'y,z,-x', '-z-1/2,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'universal_h_m': 'Pm-3n'}, {'hall': ' P 4n 2 3 -1n', 'hermann_mauguin': 'Pn-3m', 'hermann_mauguin_u': 'Pn-3m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'number': 224, 'point_group': 'm-3m', 'schoenflies': 'Oh^4', 'short_h_m': 'Pn-3m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'Pn-3m:1'}, {'hall': '-P 4bc 2bc 3', 'hermann_mauguin': 'Pn-3m', 'hermann_mauguin_u': 'Pn-3m', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z+1/2', '-y,-x,-z', 'z,x,y', '-x,z+1/2,y+1/2', '-z+1/2,-x+1/2,y', 'x+1/2,-z,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y', '-z+1/2,x,-y+1/2', '-x,-z,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x', '-y+1/2,z,-x+1/2', '-z,-y,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2', '-x,y-1/2,z-1/2', '-y-1/2,-x-1/2,z', 'x-1/2,-y,z-1/2', 'y,x,z', '-z,-x,-y', 'x,-z-1/2,-y-1/2', 'z-1/2,x-1/2,-y', '-x-1/2,z,-y-1/2', '-z,x-1/2,y-1/2', '-x-1/2,-z-1/2,y', 'z-1/2,-x,y-1/2', 'x,z,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z-1/2,-y-1/2,x', 'y-1/2,-z,x-1/2', 'z,y,x', 'y-1/2,z-1/2,-x', '-z-1/2,y,-x-1/2', 'z,-y-1/2,-x-1/2'], 'number': 224, 'point_group': 'm-3m', 'schoenflies': 'Oh^4', 'short_h_m': 'Pn-3m', 'symops': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z+1/2', '-y,-x,-z', 'z,x,y', '-x,z+1/2,y+1/2', '-z+1/2,-x+1/2,y', 'x+1/2,-z,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y', '-z+1/2,x,-y+1/2', '-x,-z,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x', '-y+1/2,z,-x+1/2', '-z,-y,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2', '-x,y-1/2,z-1/2', '-y-1/2,-x-1/2,z', 'x-1/2,-y,z-1/2', 'y,x,z', '-z,-x,-y', 'x,-z-1/2,-y-1/2', 'z-1/2,x-1/2,-y', '-x-1/2,z,-y-1/2', '-z,x-1/2,y-1/2', '-x-1/2,-z-1/2,y', 'z-1/2,-x,y-1/2', 'x,z,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z-1/2,-y-1/2,x', 'y-1/2,-z,x-1/2', 'z,y,x', 'y-1/2,z-1/2,-x', '-z-1/2,y,-x-1/2', 'z,-y-1/2,-x-1/2'], 'universal_h_m': 'Pn-3m:2'}, {'hall': '-F 4 2 3', 'hermann_mauguin': 'Fm-3m', 'hermann_mauguin_u': 'Fm-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 225, 'point_group': 'm-3m', 'schoenflies': 'Oh^5', 'short_h_m': 'Fm-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x+1/2,-y+1/2', 'x,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'y,x+1/2,z+1/2', '-z,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x+1/2,-y+1/2', '-x,z+1/2,-y+1/2', '-z,x+1/2,y+1/2', '-x,-z+1/2,y+1/2', 'z,-x+1/2,y+1/2', 'x,z+1/2,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z+1/2,x+1/2', '-z,-y+1/2,x+1/2', 'y,-z+1/2,x+1/2', 'z,y+1/2,x+1/2', 'y,z+1/2,-x+1/2', '-z,y+1/2,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x,-z+1/2', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1/2,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x,z+1/2', '-z+1/2,-x,-y+1/2', 'x+1/2,-z,-y+1/2', 'z+1/2,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y+1/2', '-x+1/2,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z,x+1/2', '-z+1/2,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y,x+1/2', 'y+1/2,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z+1/2,-y,-x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,-y', 'x+1/2,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', '-z+1/2,-x+1/2,-y', 'x+1/2,-z+1/2,-y', 'z+1/2,x+1/2,-y', '-x+1/2,z+1/2,-y', '-z+1/2,x+1/2,y', '-x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,y', 'x+1/2,z+1/2,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,x', '-z+1/2,-y+1/2,x', 'y+1/2,-z+1/2,x', 'z+1/2,y+1/2,x', 'y+1/2,z+1/2,-x', '-z+1/2,y+1/2,-x', 'z+1/2,-y+1/2,-x'], 'universal_h_m': 'Fm-3m'}, {'hall': '-F 4a 2 3', 'hermann_mauguin': 'Fm-3c', 'hermann_mauguin_u': 'Fm-3c', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-y,-x+1/2,-z', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x,-y', 'x+1/2,z,-y', '-z+1/2,x+1/2,-y', '-x,-z+1/2,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x', '-y,-z,x', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y,z', '-y-1/2,-x,z', 'x-1/2,-y-1/2,z', 'y,x-1/2,z', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x,y', '-x-1/2,-z,y', 'z-1/2,-x-1/2,y', 'x,z-1/2,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y,x', 'y,z,-x', '-z,y,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'number': 226, 'point_group': 'm-3m', 'schoenflies': 'Oh^6', 'short_h_m': 'Fm-3c', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-y,-x+1/2,-z', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x,-y', 'x+1/2,z,-y', '-z+1/2,x+1/2,-y', '-x,-z+1/2,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x', '-y,-z,x', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y,z', '-y-1/2,-x,z', 'x-1/2,-y-1/2,z', 'y,x-1/2,z', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x,y', '-x-1/2,-z,y', 'z-1/2,-x-1/2,y', 'x,z-1/2,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y,x', 'y,z,-x', '-z,y,-x-1/2', 'z-1/2,-y-1/2,-x-1/2', 'x,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'y,-x+1,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1,-z+1/2', '-y,-x+1,-z+1/2', 'z,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'x,-z+1,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1,-y+1/2', '-x,-z+1,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1,-x+1', 'z,y+1/2,-x+1', '-y+1/2,z+1/2,-x+1', '-z+1/2,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1', '-z+1/2,y+1,x+1', '-x,-y+1/2,-z+1/2', 'y-1/2,-x+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-y,x,-z+1/2', '-x,y+1/2,z+1/2', '-y-1/2,-x+1/2,z+1/2', 'x-1/2,-y,z+1/2', 'y,x,z+1/2', '-z,-x+1/2,-y+1/2', 'x-1/2,-z+1/2,-y+1/2', 'z-1/2,x,-y+1/2', '-x,z,-y+1/2', '-z,x+1/2,y+1/2', '-x-1/2,-z+1/2,y+1/2', 'z-1/2,-x,y+1/2', 'x,z,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z,x', '-z,-y+1/2,x', 'y-1/2,-z+1/2,x', 'z-1/2,y+1/2,x+1/2', 'y,z+1/2,-x+1/2', '-z,y+1/2,-x', 'z-1/2,-y,-x', 'x+1/2,y,z+1/2', '-y+1,x,z+1/2', '-x+1,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1,x,-z+1/2', '-x+1,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x,y+1/2', '-x+1,z,y+1/2', '-z+1,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1,z,-y+1/2', '-z+1,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x+1', 'z+1/2,y,-x+1', '-y+1,z,-x+1', '-z+1,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1', '-z+1,y+1/2,x+1', '-x+1/2,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y-1/2,-z+1/2', '-y+1/2,x-1/2,-z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y-1/2,z+1/2', 'y+1/2,x-1/2,z+1/2', '-z+1/2,-x,-y+1/2', 'x,-z,-y+1/2', 'z,x-1/2,-y+1/2', '-x+1/2,z-1/2,-y+1/2', '-z+1/2,x,y+1/2', '-x,-z,y+1/2', 'z,-x-1/2,y+1/2', 'x+1/2,z-1/2,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z-1/2,x', '-z+1/2,-y,x', 'y,-z,x', 'z,y,x+1/2', 'y+1/2,z,-x+1/2', '-z+1/2,y,-x', 'z,-y-1/2,-x', 'x+1/2,y+1/2,z', '-y+1,x+1/2,z', '-x+1,-y+1,z', 'y+1/2,-x+1,z', 'x+1/2,-y+1/2,-z', 'y+1,x+1/2,-z', '-x+1,y+1,-z', '-y+1/2,-x+1,-z', 'z+1/2,x+1/2,y', '-x+1,z+1/2,y', '-z+1,-x+1,y', 'x+1/2,-z+1,y', 'z+1/2,-x+1/2,-y', 'x+1,z+1/2,-y', '-z+1,x+1,-y', '-x+1/2,-z+1,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1,z+1/2,-x+1/2', '-z+1,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x+1/2', '-z+1,y+1,x+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z', 'y+1/2,x,z', '-z+1/2,-x+1/2,-y', 'x,-z+1/2,-y', 'z,x,-y', '-x+1/2,z,-y', '-z+1/2,x+1/2,y', '-x,-z+1/2,y', 'z,-x,y', 'x+1/2,z,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z,x-1/2', '-z+1/2,-y+1/2,x-1/2', 'y,-z+1/2,x-1/2', 'z,y+1/2,x', 'y+1/2,z+1/2,-x', '-z+1/2,y+1/2,-x-1/2', 'z,-y,-x-1/2'], 'universal_h_m': 'Fm-3c'}, {'hall': ' F 4d 2 3 -1d', 'hermann_mauguin': 'Fd-3m', 'hermann_mauguin_u': 'Fd-3m', 'ncsym': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4', '-x+1/4,-y+1/4,-z+1/4', 'y,-x,-z', 'x+1/4,y-1/4,-z-1/4', '-y-1/2,x,-z-1/2', '-x+1/4,y+1/4,z+1/4', '-y,-x,z', 'x+1/4,-y-1/4,z-1/4', 'y-1/2,x,z-1/2', '-z+1/4,-x+1/4,-y+1/4', 'x,-z,-y', 'z+1/4,x-1/4,-y-1/4', '-x-1/2,z,-y-1/2', '-z+1/4,x+1/4,y+1/4', '-x,-z,y', 'z+1/4,-x-1/4,y-1/4', 'x-1/2,z,y-1/2', '-y+1/4,-z+1/4,-x+1/4', '-y-1/4,z+1/4,x-1/4', '-z,-y-1/2,x-1/2', 'y-1/4,-z-1/4,x+1/4', 'z,y,x', 'y+1/4,z+1/4,-x+1/4', '-z,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x'], 'number': 227, 'point_group': 'm-3m', 'schoenflies': 'Oh^7', 'short_h_m': 'Fd-3m', 'symops': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 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'-x,y-1/4,z-1/4', '-y-1/4,-x-1/4,z-1/2', 'x-1/4,-y-1/2,z-3/4', 'y,x-1/2,z', '-z,-x,-y', 'x-1/2,-z-1/4,-y-1/4', 'z-1/4,x-3/4,-y-1/2', '-x-3/4,z-1/2,-y-3/4', '-z,x-1/4,y-1/4', '-x-1/4,-z-1/4,y-1/2', 'z-1/4,-x-1/2,y-3/4', 'x,z-1/2,y', '-y,-z,-x', '-y-1/2,z-1/4,x-3/4', '-z-1/4,-y-3/4,x', 'y-3/4,-z-1/2,x-1/4', 'z-1/2,y-1/2,x-1/2', 'y-1/4,z-1/4,-x', '-z-1/4,y,-x-3/4', 'z,-y-3/4,-x-1/4'], 'number': 228, 'point_group': 'm-3m', 'schoenflies': 'Oh^8', 'short_h_m': 'Fd-3c', 'symops': ['x,y,z', '-y+1/2,x+1/4,z+1/4', '-x+1/4,-y+3/4,z+1/2', 'y+3/4,-x+1/2,z+3/4', 'x,-y+1/4,-z+1/4', 'y+1/4,x+1/4,-z+1/2', '-x+1/4,y+1/2,-z+3/4', '-y,-x+1/2,-z', 'z,x,y', '-x+1/2,z+1/4,y+1/4', '-z+1/4,-x+3/4,y+1/2', 'x+3/4,-z+1/2,y+3/4', 'z,-x+1/4,-y+1/4', 'x+1/4,z+1/4,-y+1/2', '-z+1/4,x+1/2,-y+3/4', '-x,-z+1/2,-y', 'y,z,x', 'y+1/2,-z+1/4,-x+3/4', 'z+1/4,y+3/4,-x', '-y+3/4,z+1/2,-x+1/4', '-z+1/2,-y+1/2,-x+1/2', '-y+1/4,-z+1/4,x', 'z+1/4,-y,x+3/4', '-z,y+3/4,x+1/4', '-x,-y,-z', 'y-1/2,-x-1/4,-z-1/4', 'x-1/4,y-3/4,-z-1/2', 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'-y-1/4,-x+1/4,z', 'x-1/4,-y,z-1/4', 'y,x,z+1/2', '-z,-x+1/2,-y+1/2', 'x-1/2,-z+1/4,-y+1/4', 'z-1/4,x-1/4,-y', '-x-3/4,z,-y-1/4', '-z,x+1/4,y+1/4', '-x-1/4,-z+1/4,y', 'z-1/4,-x,y-1/4', 'x,z,y+1/2', '-y,-z+1/2,-x+1/2', '-y-1/2,z+1/4,x-1/4', '-z-1/4,-y-1/4,x+1/2', 'y-3/4,-z,x+1/4', 'z-1/2,y,x', 'y-1/4,z+1/4,-x+1/2', '-z-1/4,y+1/2,-x-1/4', 'z,-y-1/4,-x+1/4', 'x+1/2,y,z+1/2', '-y+1,x+1/4,z+3/4', '-x+3/4,-y+3/4,z+1', 'y+5/4,-x+1/2,z+5/4', 'x+1/2,-y+1/4,-z+3/4', 'y+3/4,x+1/4,-z+1', '-x+3/4,y+1/2,-z+5/4', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x,y+1/2', '-x+1,z+1/4,y+3/4', '-z+3/4,-x+3/4,y+1', 'x+5/4,-z+1/2,y+5/4', 'z+1/2,-x+1/4,-y+3/4', 'x+3/4,z+1/4,-y+1', '-z+3/4,x+1/2,-y+5/4', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z,x+1/2', 'y+1,-z+1/4,-x+5/4', 'z+3/4,y+3/4,-x+1/2', '-y+5/4,z+1/2,-x+3/4', '-z+1,-y+1/2,-x+1', '-y+3/4,-z+1/4,x+1/2', 'z+3/4,-y,x+5/4', '-z+1/2,y+3/4,x+3/4', '-x+1/2,-y,-z+1/2', 'y,-x-1/4,-z+1/4', 'x+1/4,y-3/4,-z', '-y-1/4,x-1/2,-z-1/4', '-x+1/2,y-1/4,z+1/4', '-y+1/4,-x-1/4,z', 'x+1/4,-y-1/2,z-1/4', 'y+1/2,x-1/2,z+1/2', '-z+1/2,-x,-y+1/2', 'x,-z-1/4,-y+1/4', 'z+1/4,x-3/4,-y', '-x-1/4,z-1/2,-y-1/4', '-z+1/2,x-1/4,y+1/4', '-x+1/4,-z-1/4,y', 'z+1/4,-x-1/2,y-1/4', 'x+1/2,z-1/2,y+1/2', '-y+1/2,-z,-x+1/2', '-y,z-1/4,x-1/4', '-z+1/4,-y-3/4,x+1/2', 'y-1/4,-z-1/2,x+1/4', 'z,y-1/2,x', 'y+1/4,z-1/4,-x+1/2', '-z+1/4,y,-x-1/4', 'z+1/2,-y-3/4,-x+1/4', 'x+1/2,y+1/2,z', '-y+1,x+3/4,z+1/4', '-x+3/4,-y+5/4,z+1/2', 'y+5/4,-x+1,z+3/4', 'x+1/2,-y+3/4,-z+1/4', 'y+3/4,x+3/4,-z+1/2', '-x+3/4,y+1,-z+3/4', '-y+1/2,-x+1,-z', 'z+1/2,x+1/2,y', '-x+1,z+3/4,y+1/4', '-z+3/4,-x+5/4,y+1/2', 'x+5/4,-z+1,y+3/4', 'z+1/2,-x+3/4,-y+1/4', 'x+3/4,z+3/4,-y+1/2', '-z+3/4,x+1,-y+3/4', '-x+1/2,-z+1,-y', 'y+1/2,z+1/2,x', 'y+1,-z+3/4,-x+3/4', 'z+3/4,y+5/4,-x', '-y+5/4,z+1,-x+1/4', '-z+1,-y+1,-x+1/2', '-y+3/4,-z+3/4,x', 'z+3/4,-y+1/2,x+3/4', '-z+1/2,y+5/4,x+1/4', '-x+1/2,-y+1/2,-z', 'y,-x+1/4,-z-1/4', 'x+1/4,y-1/4,-z-1/2', '-y-1/4,x,-z-3/4', '-x+1/2,y+1/4,z-1/4', '-y+1/4,-x+1/4,z-1/2', 'x+1/4,-y,z-3/4', 'y+1/2,x,z', '-z+1/2,-x+1/2,-y', 'x,-z+1/4,-y-1/4', 'z+1/4,x-1/4,-y-1/2', '-x-1/4,z,-y-3/4', '-z+1/2,x+1/4,y-1/4', '-x+1/4,-z+1/4,y-1/2', 'z+1/4,-x,y-3/4', 'x+1/2,z,y', '-y+1/2,-z+1/2,-x', '-y,z+1/4,x-3/4', '-z+1/4,-y-1/4,x', 'y-1/4,-z,x-1/4', 'z,y,x-1/2', 'y+1/4,z+1/4,-x', '-z+1/4,y+1/2,-x-3/4', 'z+1/2,-y-1/4,-x-1/4'], 'universal_h_m': 'Fd-3c:2'}, {'hall': '-I 4 2 3', 'hermann_mauguin': 'Im-3m', 'hermann_mauguin_u': 'Im-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 229, 'point_group': 'm-3m', 'schoenflies': 'Oh^9', 'short_h_m': 'Im-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'Im-3m'}, {'hall': '-I 4bd 2c 3', 'hermann_mauguin': 'Ia-3d', 'hermann_mauguin_u': 'Ia-3d', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', '-z,-x,-y', 'x-1/4,-z-3/4,-y-1/4', 'z-1/2,x,-y-1/2', '-x-1/4,z-1/4,-y-3/4', '-z,x,y-1/2', '-x-1/4,-z-3/4,y-3/4', 'z-1/2,-x,y', 'x-1/4,z-1/4,y-1/4', '-y,-z,-x', '-y-1/2,z-1/2,x', '-z-3/4,-y-1/4,x-1/4', 'y,-z-1/2,x-1/2', 'z-1/4,y-1/4,x-1/4', 'y-1/2,z,-x-1/2', '-z-3/4,y-3/4,-x-1/4', 'z-3/4,-y-1/4,-x-3/4'], 'number': 230, 'point_group': 'm-3m', 'schoenflies': 'Oh^10', 'short_h_m': 'Ia-3d', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', '-z,-x,-y', 'x-1/4,-z-3/4,-y-1/4', 'z-1/2,x,-y-1/2', '-x-1/4,z-1/4,-y-3/4', '-z,x,y-1/2', '-x-1/4,-z-3/4,y-3/4', 'z-1/2,-x,y', 'x-1/4,z-1/4,y-1/4', '-y,-z,-x', '-y-1/2,z-1/2,x', '-z-3/4,-y-1/4,x-1/4', 'y,-z-1/2,x-1/2', 'z-1/4,y-1/4,x-1/4', 'y-1/2,z,-x-1/2', '-z-3/4,y-3/4,-x-1/4', 'z-3/4,-y-1/4,-x-3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y+1/2', '-x+3/4,z+5/4,y+3/4', '-z+1,-x+1/2,y+1', 'x+3/4,-z+3/4,y+5/4', 'z+1/2,-x+1/2,-y+1', 'x+3/4,z+5/4,-y+5/4', '-z+1,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x+1/2', 'y+1,-z+1,-x+1/2', 'z+5/4,y+3/4,-x+3/4', '-y+1/2,z+1,-x+1', '-z+3/4,-y+3/4,-x+3/4', '-y+1,-z+1/2,x+1', 'z+5/4,-y+5/4,x+3/4', '-z+5/4,y+3/4,x+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z', '-y+1/4,-x-1/4,z-1/4', 'x,-y+1/2,z+1/2', 'y+1/4,x+1/4,z+1/4', '-z+1/2,-x+1/2,-y+1/2', 'x+1/4,-z-1/4,-y+1/4', 'z,x+1/2,-y', '-x+1/4,z+1/4,-y-1/4', '-z+1/2,x+1/2,y', '-x+1/4,-z-1/4,y-1/4', 'z,-x+1/2,y+1/2', 'x+1/4,z+1/4,y+1/4', '-y+1/2,-z+1/2,-x+1/2', '-y,z,x+1/2', '-z-1/4,-y+1/4,x+1/4', 'y+1/2,-z,x', 'z+1/4,y+1/4,x+1/4', 'y,z+1/2,-x', '-z-1/4,y-1/4,-x+1/4', 'z-1/4,-y+1/4,-x-1/4'], 'universal_h_m': 'Ia-3d'}, {'hall': 'P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)', 'hermann_mauguin': 'C1', 'hermann_mauguin_u': 'C1', 'ncsym': ['x, y, z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'C1', 'symops': ['x,y,z', '1/2+x,1/2+y,z'], 'universal_h_m': 'C1'}, {'hall': '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)', 'hermann_mauguin': 'A-1', 'hermann_mauguin_u': 'A-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'A-1', 'symops': ['x,y,z', '-x,-y,-z', 'x,1/2+y,1/2+z', '-x,1/2-y,1/2-z'], 'universal_h_m': 'A-1'}, {'hall': '-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)', 'hermann_mauguin': 'B-1', 'hermann_mauguin_u': 'B-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'B-1', 'symops': ['x, y, z', 'x+1/2, y, z+1/2', '-x, -y, -z', '-x+1/2, -y, -z+1/2'], 'universal_h_m': 'B-1'}, {'hall': '-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)', 'hermann_mauguin': 'I-1', 'hermann_mauguin_u': 'I-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'D2^4', 'short_h_m': 'I-1', 'symops': ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2+x,1/2+y,1/2+z', '-x,-y,-z'], 'universal_h_m': 'I-1'}, {'hall': '-C 2yc (x+y-16/3*z,-x+y+16/3*z,1/3*z)', 'hermann_mauguin': 'R12/c1', 'hermann_mauguin_u': 'R12/c1', 'ncsym': ['x, y, z', 'y, x, -z+1/2', '-x, -y, -z', '-y, -x, z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'R2/c', 'symops': ['x, y, z', 'y, x, -z+1/2', 'x+2/3, y+1/3, z+1/3', 'y+2/3, x+1/3, -z+5/6', 'x+1/3, y+2/3, z+2/3', 'y+1/3, x+2/3, -z+7/6', '-x, -y, -z', '-y, -x, z-1/2', '-x+2/3, -y+1/3, -z+1/3', '-y+2/3, -x+1/3, z-1/6', '-x+1/3, -y+2/3, -z+2/3', '-y+1/3, -x+2/3, z+1/6'], 'universal_h_m': 'R12/c1'}, {'hall': ' P 2ac 2ab (x,y,z+1/4)', 'hermann_mauguin': 'P212121', 'hermann_mauguin_u': 'P2_12_12_1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2'], 'number': 19, 'point_group': '222', 'schoenflies': 'D2^4', 'short_h_m': 'P2_12_12_1', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'P212121(originshiftx,y,z+1/4)'}, {'hall': 'P 2yb (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'B1211', 'hermann_mauguin_u': 'B12_11', 'ncsym': ['x, y, z', '-x, y+1/2, -z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'B2_1', 'symops': ['x, y, z', '-x, y+1/2, -z', 'x+1/2, y, z+1/2', '-x+1/2, y+1/2, -z+1/2'], 'universal_h_m': 'B1211'}, {'hall': '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)', 'hermann_mauguin': 'C-1', 'hermann_mauguin_u': 'C-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'C-1', 'symops': ['x, y, z', 'x+1/2, y+1/2, z', '-x, -y, -z', '-x+1/2, -y+1/2, -z'], 'universal_h_m': 'C-1'}, {'hall': '-P 2yb (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'B121/m1', 'hermann_mauguin_u': 'B12_1/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'B2_1/m', 'symops': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'B121/m1'}, {'hall': ' P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x,y+1/2,z+1/2'], 'universal_h_m': 'P1(-a,-b+c,b+c)'}, {'hall': ' P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x+1/2,y,z+1/2'], 'universal_h_m': 'P1(-a+c,-b,a+c)'}, {'hall': ' P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'P1(b+c,a+c,a+b)'}, {'hall': ' P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,z'], 'universal_h_m': 'P1(-a+b+c,a-b+c,a+b-c)'}, {'hall': '-P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)', 'hermann_mauguin': 'P-1', 'hermann_mauguin_u': 'P-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'P-1', 'symops': ['x,y,z', '-x,-y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,-z'], 'universal_h_m': 'P-1(-a+b+c,a-b+c,a+b-c)'}, {'hall': ' P 2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'P121(2*a+c,b,c)'}, {'hall': ' C 2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'C121(a,b,a+2*c)'}, {'hall': ' P 2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z'], 'universal_h_m': 'P121(c,2*a+c,b)'}, {'hall': ' C 2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'C121(a+2*c,a,b)'}, {'hall': ' C 2y (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'C121(c-1/4,b-1/4,-a)'}, {'hall': ' C 2y (x+1/4,y+1/4,z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'C121(a-1/4,b-1/4,c)'}, {'hall': ' C 2y (x+1/4,y+1/4,-x+z-1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'C121(a+c-1/4,b-1/4,c)'}, {'hall': ' C 2y (x-1/2*z+1/4,y+1/4,1/2*z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'C121(a-1/4,b-1/4,a+2*c)'}, {'hall': ' C 2y (z,x+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(c-1/4,a-1/4,b)'}, {'hall': ' C 2y (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(-a-1/4,c-1/4,b)'}, {'hall': ' P 2yb (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P1211(c,2*a+c,b)'}, {'hall': ' C 2y (-x+z-1/4,x+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(c-1/4,a+c-1/4,b)'}, {'hall': ' C 2y (1/2*z,x-1/2*z+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C121(a+2*c-1/4,a-1/4,b)'}, {'hall': ' P -2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P1m1(2*a+c,b,c)'}, {'hall': ' C -2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'C1m1(a,b,a+2*c)'}, {'hall': ' P -2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P1m1(c,2*a+c,b)'}, {'hall': ' C -2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'C1m1(a+2*c,a,b)'}, {'hall': ' P -2y (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', '-x,y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'P1m1(b,c,2*a+c)'}, {'hall': ' C -2y (y,1/2*z,x-1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x,y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C1m1(b,a+2*c,a)'}, {'hall': ' C -2y (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C1m1(c-1/4,b-1/4,-a)'}, {'hall': ' P -2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P1c1(2*a+c,b,c)'}, {'hall': ' C -2y (x-1/2*z+1/4,y+1/4,1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C1m1(a-1/4,b-1/4,a+2*c)'}, {'hall': ' C -2y (x+1/4,y+1/4,-x+z-1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'C1m1(a+c-1/4,b-1/4,c)'}, {'hall': ' C -2y (x+1/4,y+1/4,z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'C1m1(a-1/4,b-1/4,c)'}, {'hall': ' C -2y (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'C1m1(-a-1/4,c-1/4,b)'}, {'hall': ' P -2yc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z', 'x,y+1/2,-z'], 'universal_h_m': 'P1c1(c,2*a+c,b)'}, {'hall': ' C -2y (1/2*z,x-1/2*z+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'C1m1(a+2*c-1/4,a-1/4,b)'}, {'hall': ' C -2y (-x+z-1/4,x+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'C1m1(c-1/4,a+c-1/4,b)'}, {'hall': ' C -2y (z,x+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'C1m1(c-1/4,a-1/4,b)'}, {'hall': ' P -2yc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'P1c1(b,c,2*a+c)'}, {'hall': ' C -2y (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,z'], 'universal_h_m': 'C1m1(b-1/4,-a-1/4,c)'}, {'hall': ' C -2y (y+1/4,1/2*z,x-1/2*z+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,z'], 'universal_h_m': 'C1m1(b-1/4,a+2*c-1/4,a)'}, {'hall': ' C -2y (y+1/4,-x+z-1/4,x+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'C1m1(b-1/4,c-1/4,a+c)'}, {'hall': ' C -2y (y+1/4,z,x+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'C1m1(b-1/4,c-1/4,a)'}, {'hall': '-P 2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P12/m1(2*a+c,b,c)'}, {'hall': '-C 2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'C12/m1(a,b,a+2*c)'}, {'hall': '-P 2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P12/m1(c,2*a+c,b)'}, {'hall': '-C 2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'C12/m1(a+2*c,a,b)'}, {'hall': '-P 2y (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'P12/m1(b,c,2*a+c)'}, {'hall': '-C 2y (y,1/2*z,x-1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C12/m1(b,a+2*c,a)'}, {'hall': '-C 2y (z,y-1/4,-x-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'C12/m1(c-1/4,b+1/4,-a)'}, {'hall': '-C 2y (x+1/4,y-1/4,z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'C12/m1(a-1/4,b+1/4,c)'}, {'hall': '-C 2y (x+1/4,y-1/4,-x+z-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'C12/m1(a+c-1/4,b+1/4,c)'}, {'hall': '-C 2y (x-1/2*z+1/4,y-1/4,1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C12/m1(a-1/4,b+1/4,a+2*c)'}, {'hall': '-C 2y (z,x+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x,y+1/2,-z'], 'universal_h_m': 'C12/m1(c-1/4,a+1/4,b)'}, {'hall': '-C 2y (-x-1/4,z,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z'], 'universal_h_m': 'C12/m1(-a-1/4,c+1/4,b)'}, {'hall': '-P 2yb (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'P121/m1(c,2*a+c,b)'}, {'hall': '-C 2y (-x+z-1/4,x+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'C12/m1(c-1/4,a+c+1/4,b)'}, {'hall': '-C 2y (1/2*z,x-1/2*z+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z'], 'universal_h_m': 'C12/m1(a+2*c-1/4,a+1/4,b)'}, {'hall': '-P 2yb (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'P121/m1(b,c,2*a+c)'}, {'hall': '-C 2y (y-1/4,z,x+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y,z+1/2'], 'universal_h_m': 'C12/m1(b-1/4,c+1/4,a)'}, {'hall': '-C 2y (y-1/4,-x-1/4,z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y+1/2,z'], 'universal_h_m': 'C12/m1(b-1/4,-a+1/4,c)'}, {'hall': '-C 2y (y-1/4,-x+z-1/4,x+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'C12/m1(b-1/4,c+1/4,a+c)'}, {'hall': '-C 2y (y-1/4,1/2*z,x-1/2*z+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z'], 'universal_h_m': 'C12/m1(b-1/4,a+2*c+1/4,a)'}, {'hall': '-P 2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P12/c1(2*a+c,b,c)'}, {'hall': '-P 2yc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x+1/2,y,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z'], 'universal_h_m': 'P12/c1(c,2*a+c,b)'}, {'hall': '-P 2yc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y+1/2,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'P12/c1(b,c,2*a+c)'}, {'hall': '-P 2ybc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P121/c1(2*a+c,b,c)'}, {'hall': '-P 2ybc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'P121/c1(c,2*a+c,b)'}, {'hall': '-P 2ybc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'P121/c1(b,c,2*a+c)'}, {'hall': ' A 2 -2 (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Amm2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2b (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,z', '-x,y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x,-y,z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Aem2(b,-a+1/4,c-1/4)'}, {'hall': ' I 2 -2a (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Ima2(a-1/4,b-1/4,c+1/4)'}, {'hall': ' F 2 -2 (x,y+1/4,z+1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmm2(a,b-1/4,c-1/4)'}, {'hall': ' A 2 -2b (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y+1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Aem2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2 (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,z', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Amm2(b,-a+1/4,c-1/4)'}, {'hall': ' I 2 -2a (y+1/4,-x-1/4,z-1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Ima2(b-1/4,-a-1/4,c+1/4)'}, {'hall': ' F 2 -2 (x-1/4,y,z-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', '-x,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmm2(a+1/4,b,c+1/4)'}, {'hall': ' A 2 -2b (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,y,z+1/2', 'x,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,y+1/2,z', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'Aem2(-a,c+1/4,b-1/4)'}, {'hall': ' A 2 -2 (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z'], 'universal_h_m': 'Amm2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2a (y+1/4,z-1/4,x+1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z'], 'universal_h_m': 'Ima2(b-1/4,c-1/4,a+1/4)'}, {'hall': ' F 2 -2 (y+1/4,z+1/4,x)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Fmm2(b,c-1/4,a-1/4)'}, {'hall': ' A 2 -2 (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,y,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Amm2(-a,c+1/4,b-1/4)'}, {'hall': ' A 2 -2b (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Aem2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2a (-x-1/4,z-1/4,y+1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Ima2(-a-1/4,c-1/4,b+1/4)'}, {'hall': ' F 2 -2 (y,z-1/4,x-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Fmm2(b+1/4,c,a+1/4)'}, {'hall': ' F 2 -2 (x-1/4,y-1/4,z+1/2)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmm2(a+1/4,b+1/4,c+1/2)'}, {'hall': ' F 2 -2 (y-1/4,z+1/2,x-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Fmm2(b+1/4,c+1/4,a+1/2)'}, {'hall': ' C 2 -2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmm2(a-1/4,b-1/4,c)'}, {'hall': ' C 2 -2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Cmm2(b-1/4,c-1/4,a)'}, {'hall': ' A 2 -2ab (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Aea2(a,b+1/4,c-1/4)'}, {'hall': ' C 2c -2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', 'x+1/2,-y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b-1/4,-a-1/4,c)'}, {'hall': ' I 2 -2c (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Iba2(a-1/4,b-1/4,c+1/4)'}, {'hall': ' A 2 -2ab (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Aea2(b,-a+1/4,c-1/4)'}, {'hall': ' C 2c -2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmc21(a-1/4,b-1/4,c)'}, {'hall': ' C 2c -2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', '-x,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmc21(-a-1/4,c-1/4,b)'}, {'hall': ' A 2 -2ab (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Aea2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2c (y+1/4,z-1/4,x+1/4)', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Iba2(b-1/4,c-1/4,a+1/4)'}, {'hall': ' A 2 -2ab (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Aea2(-a,c+1/4,b-1/4)'}, {'hall': ' C 2c -2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', 'x+1/2,y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b-1/4,c-1/4,a)'}, {'hall': ' C 2 -2c (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ccc2(a-1/4,b-1/4,c)'}, {'hall': ' C 2 -2c (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ccc2(b-1/4,c-1/4,a)'}, {'hall': ' A 2 -2a (x-1/4,y-1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ama2(a+1/4,b+1/4,c-1/4)'}, {'hall': ' C 2c -2 (x,y-1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmc21(a,b+1/4,c)'}, {'hall': ' I 2 -2 (x,y+1/4,z)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Imm2(a,b-1/4,c)'}, {'hall': ' A 2 -2a (y-1/4,-x+1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b+1/4,-a+1/4,c-1/4)'}, {'hall': ' C 2c -2 (y-1/4,-x,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b,-a+1/4,c)'}, {'hall': ' I 2 -2 (x+1/4,y,z-1/4)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Imm2(a-1/4,b,c+1/4)'}, {'hall': ' C 2c -2 (y-1/4,z,x)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', 'x,y,-z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b,c+1/4,a)'}, {'hall': ' A 2 -2a (y-1/4,z+1/4,x-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b+1/4,c+1/4,a-1/4)'}, {'hall': ' I 2 -2 (y+1/4,z,x)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Imm2(b,c-1/4,a)'}, {'hall': ' A 2 -2a (-x+1/4,z+1/4,y-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Ama2(-a+1/4,c+1/4,b-1/4)'}, {'hall': ' C 2c -2 (-x,z,y-1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmc21(-a,c+1/4,b)'}, {'hall': ' I 2 -2 (y,z-1/4,x+1/4)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Imm2(b-1/4,c,a+1/4)'}, {'hall': ' A 2 -2a (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x+1/2,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ama2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2a (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b,-a+1/4,c-1/4)'}, {'hall': ' A 2 -2a (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b,c+1/4,a-1/4)'}, {'hall': ' A 2 -2a (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Ama2(-a,c+1/4,b-1/4)'}, {'hall': '-C 2 2c (z+1/4,x,y)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,z', '-x+1/2,-y,-z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Cccm(c,a,b-1/4)'}, {'hall': '-C 2 2c (y,z+1/4,x)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,z', 'x,-y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Cccm(b,c,a-1/4)'}, {'hall': '-C 2 2c (x,y,z+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Cccm(a,b,c-1/4)'}, {'hall': '-F 2 2 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a-1/4,b-1/4,c-1/4)'}, {'hall': '-C 2 2c (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cccm(c-1/4,a-1/4,b)'}, {'hall': '-C 2 2c (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cccm(b-1/4,c-1/4,a)'}, {'hall': '-C 2 2c (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cccm(a-1/4,b-1/4,c)'}, {'hall': '-I 2 2 (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Immm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-F 2 2 (x-1/4,y-1/4,z)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a+1/4,b+1/4,c)'}, {'hall': '-F 2 2 (x+1/2,y-1/4,z-1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z', 'x+1/2,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a+1/2,b+1/4,c+1/4)'}, {'hall': '-F 2 2 (x+1/4,y+1/2,z-1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmmm(a-1/4,b+1/2,c+1/4)'}, {'hall': '-I 2 2c (x,y,z-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ibam(a,b,c+1/4)'}, {'hall': '-C 2 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmmm(a-1/4,b-1/4,c)'}, {'hall': '-I 2 2c (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Ibam(a+1/4,b-1/4,c+1/4)'}, {'hall': '-I 2 2c (z-1/4,x,y)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,z', '-x+1/2,-y,-z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'Ibam(c,a,b+1/4)'}, {'hall': '-C 2 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x,y,z', 'x,-y+1/2,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Cmmm(c-1/4,a-1/4,b)'}, {'hall': '-I 2 2c (z-1/4,x-1/4,y+1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,z', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Ibam(c+1/4,a-1/4,b+1/4)'}, {'hall': '-I 2 2c (y,z-1/4,x)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,z', 'x,-y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Ibam(b,c,a+1/4)'}, {'hall': '-C 2 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,-z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Cmmm(b-1/4,c-1/4,a)'}, {'hall': '-I 2 2c (y+1/4,z-1/4,x-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Ibam(b+1/4,c-1/4,a+1/4)'}, {'hall': '-C 2c 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z', 'x,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b-1/4,c-1/4,a)'}, {'hall': '-C 2c 2 (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,z', '-x+1/2,y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x,y,-z+1/2', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,-y,z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z+1/2', 'x,y+1/2,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(c-1/4,b-1/4,-a)'}, {'hall': '-C 2c 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(a-1/4,b-1/4,c)'}, {'hall': '-C 2c 2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,z', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y,-z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x+1/2,-y+1/2,z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(-a-1/4,c-1/4,b)'}, {'hall': '-C 2c 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x+1/2,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(c-1/4,a-1/4,b)'}, {'hall': '-C 2c 2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,-z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b-1/4,-a-1/4,c)'}, {'hall': '-C 2ac 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x+1/2,-y,z', '-x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', '-x+1/2,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'Cmce(c-1/4,a-1/4,b)'}, {'hall': '-C 2ac 2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', 'x,-y,-z+1/2', '-x,-y+1/2,z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,-y,-z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2', '-x,y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Cmce(-a-1/4,c-1/4,b)'}, {'hall': '-C 2ac 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z+1/2', 'x,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z', '-x,y+1/2,z'], 'universal_h_m': 'Cmce(b-1/4,c-1/4,a)'}, {'hall': '-C 2ac 2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x+1/2,y,-z', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,z', '-x,y,z+1/2'], 'universal_h_m': 'Cmce(b-1/4,-a-1/4,c)'}, {'hall': '-C 2ac 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,-y,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,-y,z+1/2'], 'universal_h_m': 'Cmce(a-1/4,b-1/4,c)'}, {'hall': '-C 2ac 2 (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y+1/2,z', '-x+1/2,y,-z', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', '-x+1/2,y+1/2,z', 'x,y+1/2,-z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmce(c-1/4,b-1/4,-a)'}, {'hall': '-C 2c 2 (z-1/4,x+1/2,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,z', '-x+1/2,-y,-z+1/2', '-x,y,z', 'x,-y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(c+1/2,a-1/4,b+1/4)'}, {'hall': '-C 2c 2 (-x+1/2,z-1/4,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y,z', '-x,-y+1/2,-z+1/2', 'x,-y,z', '-x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(-a+1/2,c-1/4,b+1/4)'}, {'hall': '-I 2 2 (x,y,z+1/4)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm(a,b,c-1/4)'}, {'hall': '-C 2c 2 (y+1/4,z-1/4,x+1/2)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,-y+1/2,-z', 'x,-y,z', 'x,y,-z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b+1/2,c-1/4,a+1/4)'}, {'hall': '-C 2c 2 (y+1/4,-x+1/2,z-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x+1/2,y,-z+1/2', 'x,-y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', 'x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b+1/2,-a-1/4,c+1/4)'}, {'hall': '-I 2 2 (x+1/4,y,z)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x+1/2,-y,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm(a-1/4,b,c)'}, {'hall': '-C 2c 2 (z-1/4,y+1/4,-x+1/2)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,z', '-x,y,-z', '-x+1/2,-y+1/2,-z', '-x,y,z', 'x,y,-z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,z+1/2', '-x,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(c+1/2,b-1/4,-a+1/4)'}, {'hall': '-C 2c 2 (x+1/2,y+1/4,z-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(a+1/2,b-1/4,c+1/4)'}, {'hall': '-I 2 2 (x,y+1/4,z)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'x,y,-z', '-x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Immm(a,b-1/4,c)'}, {'hall': '-I 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2'], 'universal_h_m': 'I4/m(a+b,-a+b,c)'}, {'hall': '-P 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z'], 'universal_h_m': 'P4/m(a+b,-a+b,c)'}, {'hall': '-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2'], 'universal_h_m': 'I4/m(a+b+1/2,-a+b,c)'}, {'hall': '-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'P42/m(a+b,-a+b,c)'}, {'hall': '-I 4 (x+1/2,y,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2'], 'universal_h_m': 'I4/m(a+1/2,b,c)'}, {'hall': '-I 4 (x+1/2,y,z+1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'I4/m(a+1/2,b,c-1/4)'}, {'hall': '-P 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'universal_h_m': 'P4/m(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'universal_h_m': 'I4/m(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'I4/m(a+b+1/2,-a+b,c-1/4)'}, {'hall': '-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z'], 'universal_h_m': 'P42/m(a+b,-a+b,c-1/4)'}, {'hall': '-P 4c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z+1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2'], 'universal_h_m': 'P42/m(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'y+1/2,x,z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y,z+1/2', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'I4/mmm(a+b,-a+b,c)'}, {'hall': '-P 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P4/mmm(a+b,-a+b,c)'}, {'hall': '-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z+1/2', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y,-z', 'y+1/2,x,-z', '-x+1/2,y,-z', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'y+1/2,x,z', '-x+1/2,y,z', '-y+1/2,-x,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y+1/2,-z', 'y,x+1/2,-z', '-x,y+1/2,-z', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', 'y,x+1/2,z', '-x,y+1/2,z', '-y,-x+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'I4/mcm(a+b,-a+b,c)'}, {'hall': '-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z+1/2', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b,c)'}, {'hall': '-I 4 2c (x,y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm(a,b,c+1/4)'}, {'hall': '-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'y,x,z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2', 'y+1/2,x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'I4/mmm(a+b+1/2,-a+b,c)'}, {'hall': '-P 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'y,x,z', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-y,-x,-z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z'], 'universal_h_m': 'P4/mmm(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2c (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y,-z', '-y+1/2,x,-z', 'y+1/2,x,z', '-x+1/2,y,z', '-y+1/2,-x,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y+1/2,-z', '-y,x+1/2,-z', 'y,x+1/2,z', '-x,y+1/2,z', '-y,-x+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'I4/mcm(a+b,-a+b,c+1/4)'}, {'hall': '-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b,c+1/4)'}, {'hall': '-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'y,x,z+1/2', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y+1/2,-z', 'y,x+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y,x+1/2,z', '-x,y,z', '-y+1/2,-x,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2', 'y+1/2,x,z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z'], 'universal_h_m': 'I4/mcm(a+b+1/2,-a+b,c)'}, {'hall': '-P 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'y,x,z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4/mmm(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2 (x+1/2,y,z+1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/2,b,c-1/4)'}, {'hall': '-I 4 2c (x+1/2,y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z', 'x+1/2,-y+1/2,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/2,b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b,c)'}, {'hall': '-I 4 2 (x+1/2,y,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/2,b,c)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'y,x,z', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b,c)'}, {'hall': '-I 4 2c (x+1/2,y,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2', '-x+1/2,y+1/2,z', '-y,-x,z', 'x+1/2,-y+1/2,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/2,b,c)'}, {'hall': '-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'y,x,z+1/2', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'y,x+1/2,z', '-x,y,z', '-y+1/2,-x,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z', 'y+1/2,x,z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z'], 'universal_h_m': 'I4/mcm(a+b+1/2,-a+b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'y,x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'y,x,z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-y,-x,-z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2c (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x,z+1/2', '-x,-y,z+1/2', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'y,x,z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y+1/2,-z', 'y,x+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'y,x+1/2,z+1/2', '-x,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z', 'y+1/2,x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'I4/mmm(a+b+1/2,-a+b,c-1/4)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'y,x,z', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b,c-1/4)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'y,x,z', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-y,-x,-z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x,z+1/2', '-x,-y,z+1/2', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-P 6 (1/2*x,1/2*y,1/2*z)', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'x,y,z+1/2', 'x-y,x,z+1/2', '-y,x-y,z+1/2', '-x,-y,z+1/2', '-x+y,-x,z+1/2', 'y,-x+y,z+1/2', '-x,-y,-z+1/2', '-x+y,-x,-z+1/2', 'y,-x+y,-z+1/2', 'x,y,-z+1/2', 'x-y,x,-z+1/2', '-y,x-y,-z+1/2', 'x+1/2,y,z+1/2', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z+1/2', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z+1/2', 'y+1/2,-x+y,z+1/2', '-x+1/2,-y,-z+1/2', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z+1/2', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z+1/2', '-y+1/2,x-y,-z+1/2', 'x,y+1/2,z+1/2', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z+1/2', 'y,-x+y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z+1/2', '-y,x-y+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z+1/2', 'y+1/2,-x+y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z+1/2', '-y+1/2,x-y+1/2,-z+1/2'], 'universal_h_m': 'P6/m(2*a,2*b,2*c)'}, {'hall': '-P 6 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z'], 'universal_h_m': 'P6/m(2*a,2*b,c)'}, {'hall': '-P 6c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/m', 'hermann_mauguin_u': 'P6_3/m', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2'], 'number': 176, 'point_group': '6/m', 'schoenflies': 'C6h^2', 'short_h_m': 'P6_3/m', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2'], 'universal_h_m': 'P63/m(2*a,2*b,c)'}, {'hall': '-P 6 2 (1/2*x,1/2*y,1/2*z)', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z', 'y+1/2,x,-z', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z', '-x+y+1/2,y,z', '-x+1/2,-x+y,z', '-y+1/2,-x,z', 'x-y+1/2,-y,z', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z', 'y,x+1/2,-z', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z', '-x+y,y+1/2,z', '-x,-x+y+1/2,z', '-y,-x+1/2,z', 'x-y,-y+1/2,z', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z', 'x,y,z+1/2', 'x-y,x,z+1/2', '-y,x-y,z+1/2', '-x,-y,z+1/2', '-x+y,-x,z+1/2', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z+1/2', '-x+y,-x,-z+1/2', 'y,-x+y,-z+1/2', 'x,y,-z+1/2', 'x-y,x,-z+1/2', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2', 'x+1/2,y,z+1/2', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z+1/2', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z+1/2', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z+1/2', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z+1/2', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z+1/2', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z+1/2', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z+1/2', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z+1/2', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z+1/2', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P6/mmm(2*a,2*b,2*c)'}, {'hall': '-P 6 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z', 'y+1/2,x,-z', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z', '-x+y+1/2,y,z', '-x+1/2,-x+y,z', '-y+1/2,-x,z', 'x-y+1/2,-y,z', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z', 'y,x+1/2,-z', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z', '-x+y,y+1/2,z', '-x,-x+y+1/2,z', '-y,-x+1/2,z', 'x-y,-y+1/2,z', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z'], 'universal_h_m': 'P6/mmm(2*a,2*b,c)'}, {'hall': '-P 6 2c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/mcc', 'hermann_mauguin_u': 'P6/mcc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'number': 192, 'point_group': '6/mmm', 'schoenflies': 'D6h^2', 'short_h_m': 'P6/mcc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P6/mcc(2*a,2*b,c)'}, {'hall': '-P 6c 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/mcm', 'hermann_mauguin_u': 'P6_3/mcm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'number': 193, 'point_group': '6/mmm', 'schoenflies': 'D6h^3', 'short_h_m': 'P6_3/mcm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P63/mcm(2*a,2*b,c)'}, {'hall': '-P 6c 2c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/mmc', 'hermann_mauguin_u': 'P6_3/mmc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'number': 194, 'point_group': '6/mmm', 'schoenflies': 'D6h^4', 'short_h_m': 'P6_3/mmc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z'], 'universal_h_m': 'P63/mmc(2*a,2*b,c)'}, {'hall': '-F 2 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fm-3', 'hermann_mauguin_u': 'Fm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'number': 202, 'point_group': 'm-3', 'schoenflies': 'Th^3', 'short_h_m': 'Fm-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'z,x,-y+1/2', '-z+1/2,x,y', 'z,-x+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', 'y,-z+1/2,x', 'y,z,-x+1/2', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', 'z,x+1/2,y+1/2', '-z+1/2,-x,y+1/2', 'z,-x,-y', '-z+1/2,x+1/2,-y', 'y,z+1/2,x+1/2', 'y,-z,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z,x+1/2', '-x+1/2,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', '-z+1/2,-x,-y', 'z,x+1/2,-y', '-z+1/2,x+1/2,y+1/2', 'z,-x,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z+1/2,x+1/2', 'y,-z,x+1/2', 'y,z+1/2,-x', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z', 'z+1/2,x,y+1/2', '-z,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x', '-y,z,-x', '-y,-z+1/2,x+1/2', '-x,-y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z,-x+1/2,-y', 'z+1/2,x,-y', '-z,x,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y,-z+1/2,-x', '-y,z,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z,-x', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z+1/2,x+1/2,y', '-z,-x,y', 'z+1/2,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z,x', '-x,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z', '-z,-x,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z,x+1/2,y', 'z+1/2,-x,y', '-y,-z,-x+1/2', '-y,z+1/2,x', 'y+1/2,-z,x', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Fm-3(a-1/4,b-1/4,c-1/4)'}, {'hall': '-I 2 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Im-3', 'hermann_mauguin_u': 'Im-3', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-z,-x,-y', 'z+1/2,x+1/2,-y', '-z,x+1/2,y+1/2', 'z+1/2,-x,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z+1/2,-x'], 'number': 204, 'point_group': 'm-3', 'schoenflies': 'Th^5', 'short_h_m': 'Im-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'z,x,-y+1/2', '-z+1/2,x,y', 'z,-x+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', 'y,-z+1/2,x', 'y,z,-x+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', 'z+1/2,x+1/2,y+1/2', '-z,-x,y+1/2', 'z+1/2,-x,-y', '-z,x+1/2,-y', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z,-x', '-y,z+1/2,-x', '-y,-z,x+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-z,-x,-y', 'z+1/2,x+1/2,-y', '-z,x+1/2,y+1/2', 'z+1/2,-x,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z+1/2,-x'], 'universal_h_m': 'Im-3(a-1/4,b-1/4,c-1/4)'}, {'hall': '-F 4a 2 3 (x-1/4,y-1/4,z-1/4)', 'hermann_mauguin': 'Fm-3c', 'hermann_mauguin_u': 'Fm-3c', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 226, 'point_group': 'm-3m', 'schoenflies': 'Oh^6', 'short_h_m': 'Fm-3c', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y+1/2,-z+1/2', 'y+1/2,x,-z+1/2', '-x,y+1/2,-z+1/2', '-y+1/2,-x,-z+1/2', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x+1/2,-y+1/2', 'x+1/2,z,-y+1/2', '-z,x+1/2,-y+1/2', '-x+1/2,-z,-y+1/2', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y,z', '-y,-x+1/2,z', 'x+1/2,-y,z', 'y,x+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x,y', '-x,-z+1/2,y', 'z+1/2,-x,y', 'x,z+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x', 'z+1/2,-y,-x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y', '-z,x,-y', '-x+1/2,-z+1/2,-y', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y,-x', '-y+1/2,-z,x+1/2', 'z,-y,x', '-z,y,x', '-x+1/2,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y,-z', '-y+1/2,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2', '-z+1/2,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x,-y', '-x+1/2,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x,z,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z,x', '-z+1/2,-y,x', 'y+1/2,-z,x', 'z+1/2,y+1/2,x+1/2', 'y,z+1/2,-x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x+1/2,-y', 'x,z,-y', '-z+1/2,x+1/2,-y', '-x,-z,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x', '-y,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x', '-x,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y+1/2,-z', '-y,x+1/2,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x+1/2,-y', 'x,-z+1/2,-y', 'z,x+1/2,-y', '-x,z+1/2,-y', '-z,x,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z+1/2,-x', '-y,z+1/2,x', '-z,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x+1/2', 'y+1/2,z,-x', '-z,y,-x+1/2', 'z,-y,-x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-y,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x,-y+1/2', 'x,z+1/2,-y+1/2', '-z+1/2,x,-y+1/2', '-x,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y,-x+1/2', '-y,-z,x', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', '-x,y+1/2,z', '-y+1/2,-x,z', 'x,-y+1/2,z', 'y+1/2,x,z', '-z,-x,-y+1/2', 'x,-z,-y+1/2', 'z,x,-y+1/2', '-x,z,-y+1/2', '-z,x+1/2,y', '-x+1/2,-z,y', 'z,-x+1/2,y', 'x+1/2,z,y', '-y,-z,-x+1/2', '-y,z,x+1/2', '-z,-y,x+1/2', 'y,-z,x+1/2', 'z,y+1/2,x', 'y+1/2,z+1/2,-x+1/2', '-z,y+1/2,-x', 'z,-y+1/2,-x'], 'universal_h_m': 'Fm-3c(a+1/4,b+1/4,c+1/4)'}, {'hall': '-I 4 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Im-3m', 'hermann_mauguin_u': 'Im-3m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x+1/2,-y', '-x,z+1/2,-y', '-z,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', '-z,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x', '-z,y+1/2,-x', 'z+1/2,-y,-x'], 'number': 229, 'point_group': 'm-3m', 'schoenflies': 'Oh^9', 'short_h_m': 'Im-3m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y', '-x+1/2,-z+1/2,y', 'z,-x+1/2,y', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', '-z+1/2,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', 'z+1/2,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y', 'x+1/2,z+1/2,-y', '-z,x+1/2,-y', '-x,-z,-y', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z,-x', 'z+1/2,y+1/2,-x', '-y,z+1/2,-x', '-z,-y,-x', '-y,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x+1/2,-y', '-x,z+1/2,-y', '-z,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', '-z,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x', '-z,y+1/2,-x', 'z+1/2,-y,-x'], 'universal_h_m': 'Im-3m(a-1/4,b-1/4,c-1/4)'}, {'hall': '-F 4 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fm-3m', 'hermann_mauguin_u': 'Fm-3m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'number': 225, 'point_group': 'm-3m', 'schoenflies': 'Oh^5', 'short_h_m': 'Fm-3m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y', '-x+1/2,-z+1/2,y', 'z,-x+1/2,y', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', '-z+1/2,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z,-y+1/2,-x+1/2', 'x,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'y,-x,z+1/2', 'x,-y,-z', 'y,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x,-z', 'z,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x,y+1/2', 'x,-z,y+1/2', 'z,-x,-y', 'x,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z,-y', 'y,z+1/2,x+1/2', 'y,-z,-x', 'z,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y,-x', '-y+1/2,-z,x+1/2', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y,-z', 'y,-x,-z', 'x,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x,z+1/2', 'x,-y,z+1/2', 'y,x+1/2,z+1/2', '-z+1/2,-x,-y', 'x,-z,-y', 'z,x+1/2,-y', '-x+1/2,z+1/2,-y', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z,y+1/2', 'z,-x,y+1/2', 'x,z+1/2,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y,x+1/2', 'y,-z,x+1/2', 'z,y+1/2,x+1/2', 'y,z+1/2,-x', '-z+1/2,y+1/2,-x', 'z,-y,-x', 'x+1/2,y,z+1/2', '-y,x,z+1/2', '-x,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x,-z', '-x,y,-z', '-y,-x+1/2,-z', 'z+1/2,x,y+1/2', '-x,z,y+1/2', '-z,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y', 'x+1/2,z,-y', '-z,x,-y', '-x,-z+1/2,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x', 'z+1/2,y,-x', '-y,z,-x', '-z,-y+1/2,-x', '-y,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z,y,x+1/2', '-x,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+1/2', '-z,-x+1/2,-y', 'x+1/2,-z+1/2,-y', 'z+1/2,x,-y', '-x,z,-y', '-z,x,y+1/2', '-x,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z,y+1/2', '-y,-z+1/2,-x', '-y,z,x+1/2', '-z,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y,x+1/2', 'y+1/2,z,-x', '-z,y,-x', 'z+1/2,-y+1/2,-x', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', 'z+1/2,x+1/2,y', '-x,z+1/2,y', '-z,-x,y', 'x+1/2,-z,y', 'z+1/2,-x,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y,-x+1/2', '-y,-z,x', 'z+1/2,-y,x', '-z,y+1/2,x', '-x,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z', '-z,-x,-y+1/2', 'x+1/2,-z,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x,z+1/2,-y+1/2', '-z,x+1/2,y', '-x,-z,y', 'z+1/2,-x,y', 'x+1/2,z+1/2,y', '-y,-z,-x+1/2', '-y,z+1/2,x', '-z,-y,x', 'y+1/2,-z,x', 'z+1/2,y+1/2,x', 'y+1/2,z+1/2,-x+1/2', '-z,y+1/2,-x+1/2', 'z+1/2,-y,-x+1/2'], 'universal_h_m': 'Fm-3m(a-1/4,b-1/4,c-1/4)'}, {'hall': ' P 4 -2ab (x,y,1/2*z)', 'hermann_mauguin': 'P4bm', 'hermann_mauguin_u': 'P4bm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', 'x,y,z+1/2', '-y,x,z+1/2', '-x,-y,z+1/2', 'y,-x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 100, 'point_group': '4mm', 'schoenflies': 'C4v^2', 'short_h_m': 'P4bm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', 'x,y,z+1/2', '-y,x,z+1/2', '-x,-y,z+1/2', 'y,-x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4bm(a,b,2*c)'}, {'hall': ' C -2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'C1c1', 'hermann_mauguin_u': 'C1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z', 'x+1/4,y+1/2,z+3/4', 'x+1/4,-y+1/2,z+1/4', 'x+3/4,y+1/2,z+1/4', 'x+3/4,-y+1/2,z+3/4'], 'universal_h_m': 'C1c1(2*a+c,b,c)'}, {'hall': ' P 2c -2 (1/2*x,y,z)', 'hermann_mauguin': 'Pmc21', 'hermann_mauguin_u': 'Pmc2_1', 'ncsym': ['x,y,z', '-x,y,z', 'x,-y,z+1/2', '-x,-y,z+1/2'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pmc2_1', 'symops': ['x,y,z', '-x,y,z', 'x,-y,z+1/2', '-x,-y,z+1/2', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmc21(2*a,b,c)'}, {'hall': ' C 2 -2 (1/2*z,x,y)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', 'x,-y,z', 'x,y,-z', 'x,-y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', 'x,-y,z', 'x,y,-z', 'x,-y,-z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2'], 'universal_h_m': 'Cmm2(2*c,a,b)'}, {'hall': '-P 2ybc (-1/4*x+1/2*z,1/2*x,y)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x+1/4,-y,z+1/2', '-x,-y,-z', 'x-1/4,y,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x+1/4,-y,z+1/2', '-x,-y,-z', 'x-1/4,y,-z-1/2', 'x+3/4,y+1/2,z', '-x+1,-y+1/2,z+1/2', '-x+3/4,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', 'x+1/4,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/4,-y+1/2,-z', 'x,y+1/2,-z-1/2', 'x+1/2,y,z', '-x+3/4,-y,z+1/2', '-x+1/2,-y,-z', 'x+1/4,y,-z-1/2'], 'universal_h_m': 'P121/c1(2*c,2*a+c,b)'}, {'hall': '-P 2a 2a (1/2*y,z,x)', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x,y,z', 'x,y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,-z', '-x,-y,z-1/2', 'x,-y,z-1/2'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x,y,z', 'x,y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,-z', '-x,-y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z', 'x+1/2,-y,-z', '-x+1/2,-y,z-1/2', 'x+1/2,-y,z-1/2'], 'universal_h_m': 'Pmma(2*b,c,a)'}, {'hall': '-P 2a 2a (1/2*y,z+1/3,x-1/4)', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x,y,z', 'x,y,-z', '-x,y,-z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z', '-x+1/2,y,-z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x,y,z', 'x,y,-z', '-x,y,-z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z', '-x+1/2,y,-z', '-x,-y+2/3,-z+1/2', 'x,-y+2/3,-z+1/2', '-x,-y+2/3,z+1/2', 'x,-y+2/3,z+1/2', '-x+1/2,-y+2/3,-z+1/2', 'x+1/2,-y+2/3,-z+1/2', '-x+1/2,-y+2/3,z+1/2', 'x+1/2,-y+2/3,z+1/2'], 'universal_h_m': 'Pmma(2*b+1/4,c,a-1/3)'}, {'hall': '-P 2yc (x,1/2*y,z)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z', '-x,y+1/2,-z+1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2', '-x,-y+1/2,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P12/c1(a,2*b,c)'}, {'hall': '-P 2 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'Pmmm', 'hermann_mauguin_u': 'Pmmm', 'ncsym': ['x,y,z', '-x,y,z', 'x,-y,z', '-x,-y,z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z', '-x+1/2,-y,z'], 'number': 47, 'point_group': 'mmm', 'schoenflies': 'D2h^1', 'short_h_m': 'Pmmm', 'symops': ['x,y,z', '-x,y,z', 'x,-y,z', '-x,-y,z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z', '-x+1/2,-y,z', 'x,y+1/2,z', '-x,y+1/2,z', 'x,-y+1/2,z', '-x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x,-y,-z', '-x,y,-z', 'x,y,-z', '-x+1/2,-y,-z', 'x+1/2,-y,-z', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,-z', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Pmmm(2*a,2*b,c)'}, {'hall': ' P 2yb (x+1/4,y,z)', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'P1211(a-1/4,b,c)'}, {'hall': '-P 2ac 2n (z,x,y+1/4)', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Pnma(c,a-1/4,b)'}][source]
                                                                                                  +SYMM_OPS = [{'hall': ' P 1', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z'], 'universal_h_m': 'P1'}, {'hall': '-P 1', 'hermann_mauguin': 'P-1', 'hermann_mauguin_u': 'P-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'P-1', 'symops': ['x,y,z', '-x,-y,-z'], 'universal_h_m': 'P-1'}, {'hall': ' P 2y', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,y,-z'], 'universal_h_m': 'P121'}, {'hall': ' P 2', 'hermann_mauguin': 'P112', 'hermann_mauguin_u': 'P112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,-y,z'], 'universal_h_m': 'P112'}, {'hall': ' P 2x', 'hermann_mauguin': 'P211', 'hermann_mauguin_u': 'P211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', 'x,-y,-z'], 'universal_h_m': 'P211'}, {'hall': ' P 2yb', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,y+1/2,-z'], 'universal_h_m': 'P1211'}, {'hall': ' P 2c', 'hermann_mauguin': 'P1121', 'hermann_mauguin_u': 'P112_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,-y,z+1/2'], 'universal_h_m': 'P1121'}, {'hall': ' P 2xa', 'hermann_mauguin': 'P2111', 'hermann_mauguin_u': 'P2_111', 'ncsym': ['x,y,z', 'x+1/2,-y,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', 'x+1/2,-y,-z'], 'universal_h_m': 'P2111'}, {'hall': ' C 2y', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'C121'}, {'hall': ' A 2y', 'hermann_mauguin': 'A121', 'hermann_mauguin_u': 'A121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'A2', 'symops': ['x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A121'}, {'hall': ' I 2y', 'hermann_mauguin': 'I121', 'hermann_mauguin_u': 'I121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I121'}, {'hall': ' A 2', 'hermann_mauguin': 'A112', 'hermann_mauguin_u': 'A112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'A2', 'symops': ['x,y,z', '-x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2'], 'universal_h_m': 'A112'}, {'hall': ' B 2', 'hermann_mauguin': 'B112', 'hermann_mauguin_u': 'B112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'B2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'B112'}, {'hall': ' I 2', 'hermann_mauguin': 'I112', 'hermann_mauguin_u': 'I112', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I112'}, {'hall': ' B 2x', 'hermann_mauguin': 'B211', 'hermann_mauguin_u': 'B211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'B2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2'], 'universal_h_m': 'B211'}, {'hall': ' C 2x', 'hermann_mauguin': 'C211', 'hermann_mauguin_u': 'C211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z'], 'universal_h_m': 'C211'}, {'hall': ' I 2x', 'hermann_mauguin': 'I211', 'hermann_mauguin_u': 'I211', 'ncsym': ['x,y,z', 'x,-y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'I2', 'symops': ['x,y,z', 'x,-y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2'], 'universal_h_m': 'I211'}, {'hall': ' P -2y', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,-y,z'], 'universal_h_m': 'P1m1'}, {'hall': ' P -2', 'hermann_mauguin': 'P11m', 'hermann_mauguin_u': 'P11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,y,-z'], 'universal_h_m': 'P11m'}, {'hall': ' P -2x', 'hermann_mauguin': 'Pm11', 'hermann_mauguin_u': 'Pm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', '-x,y,z'], 'universal_h_m': 'Pm11'}, {'hall': ' P -2yc', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x,-y,z+1/2'], 'universal_h_m': 'P1c1'}, {'hall': ' P -2yac', 'hermann_mauguin': 'P1n1', 'hermann_mauguin_u': 'P1n1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P1n1'}, {'hall': ' P -2ya', 'hermann_mauguin': 'P1a1', 'hermann_mauguin_u': 'P1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pa', 'symops': ['x,y,z', 'x+1/2,-y,z'], 'universal_h_m': 'P1a1'}, {'hall': ' P -2a', 'hermann_mauguin': 'P11a', 'hermann_mauguin_u': 'P11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pa', 'symops': ['x,y,z', 'x+1/2,y,-z'], 'universal_h_m': 'P11a'}, {'hall': ' P -2ab', 'hermann_mauguin': 'P11n', 'hermann_mauguin_u': 'P11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P11n'}, {'hall': ' P -2b', 'hermann_mauguin': 'P11b', 'hermann_mauguin_u': 'P11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pb', 'symops': ['x,y,z', 'x,y+1/2,-z'], 'universal_h_m': 'P11b'}, {'hall': ' P -2xb', 'hermann_mauguin': 'Pb11', 'hermann_mauguin_u': 'Pb11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pb', 'symops': ['x,y,z', '-x,y+1/2,z'], 'universal_h_m': 'Pb11'}, {'hall': ' P -2xbc', 'hermann_mauguin': 'Pn11', 'hermann_mauguin_u': 'Pn11', 'ncsym': ['x,y,z', '-x,y+1/2,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pn', 'symops': ['x,y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Pn11'}, {'hall': ' P -2xc', 'hermann_mauguin': 'Pc11', 'hermann_mauguin_u': 'Pc11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', '-x,y,z+1/2'], 'universal_h_m': 'Pc11'}, {'hall': ' C -2y', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C1m1'}, {'hall': ' A -2y', 'hermann_mauguin': 'A1m1', 'hermann_mauguin_u': 'A1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Am', 'symops': ['x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A1m1'}, {'hall': ' I -2y', 'hermann_mauguin': 'I1m1', 'hermann_mauguin_u': 'I1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I1m1'}, {'hall': ' A -2', 'hermann_mauguin': 'A11m', 'hermann_mauguin_u': 'A11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Am', 'symops': ['x,y,z', 'x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'A11m'}, {'hall': ' B -2', 'hermann_mauguin': 'B11m', 'hermann_mauguin_u': 'B11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Bm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'B11m'}, {'hall': ' I -2', 'hermann_mauguin': 'I11m', 'hermann_mauguin_u': 'I11m', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I11m'}, {'hall': ' B -2x', 'hermann_mauguin': 'Bm11', 'hermann_mauguin_u': 'Bm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Bm', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Bm11'}, {'hall': ' C -2x', 'hermann_mauguin': 'Cm11', 'hermann_mauguin_u': 'Cm11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Cm11'}, {'hall': ' I -2x', 'hermann_mauguin': 'Im11', 'hermann_mauguin_u': 'Im11', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Im', 'symops': ['x,y,z', '-x,y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Im11'}, {'hall': ' C -2yc', 'hermann_mauguin': 'C1c1', 'hermann_mauguin_u': 'C1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C1c1'}, {'hall': ' A -2yab', 'hermann_mauguin': 'A1n1', 'hermann_mauguin_u': 'A1n1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'An', 'symops': ['x,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'A1n1'}, {'hall': ' I -2ya', 'hermann_mauguin': 'I1a1', 'hermann_mauguin_u': 'I1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ia', 'symops': ['x,y,z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'I1a1'}, {'hall': ' A -2ya', 'hermann_mauguin': 'A1a1', 'hermann_mauguin_u': 'A1a1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Aa', 'symops': ['x,y,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A1a1'}, {'hall': ' C -2yac', 'hermann_mauguin': 'C1n1', 'hermann_mauguin_u': 'C1n1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cn', 'symops': ['x,y,z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'C1n1'}, {'hall': ' I -2yc', 'hermann_mauguin': 'I1c1', 'hermann_mauguin_u': 'I1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ic', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'I1c1'}, {'hall': ' A -2a', 'hermann_mauguin': 'A11a', 'hermann_mauguin_u': 'A11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'A11a'}, {'hall': ' B -2ab', 'hermann_mauguin': 'B11n', 'hermann_mauguin_u': 'B11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1,y+1/2,-z+1/2'], 'universal_h_m': 'B11n'}, {'hall': ' I -2b', 'hermann_mauguin': 'I11b', 'hermann_mauguin_u': 'I11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ib', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2'], 'universal_h_m': 'I11b'}, {'hall': ' B -2b', 'hermann_mauguin': 'B11b', 'hermann_mauguin_u': 'B11b', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'B11b'}, {'hall': ' A -2ab', 'hermann_mauguin': 'A11n', 'hermann_mauguin_u': 'A11n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'An', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2'], 'universal_h_m': 'A11n'}, {'hall': ' I -2a', 'hermann_mauguin': 'I11a', 'hermann_mauguin_u': 'I11a', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ia', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2'], 'universal_h_m': 'I11a'}, {'hall': ' B -2xb', 'hermann_mauguin': 'Bb11', 'hermann_mauguin_u': 'Bb11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bb', 'symops': ['x,y,z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Bb11'}, {'hall': ' C -2xac', 'hermann_mauguin': 'Cn11', 'hermann_mauguin_u': 'Cn11', 'ncsym': ['x,y,z', '-x+1/2,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cn', 'symops': ['x,y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1,y+1/2,z+1/2'], 'universal_h_m': 'Cn11'}, {'hall': ' I -2xc', 'hermann_mauguin': 'Ic11', 'hermann_mauguin_u': 'Ic11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ic', 'symops': ['x,y,z', '-x,y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1'], 'universal_h_m': 'Ic11'}, {'hall': ' C -2xc', 'hermann_mauguin': 'Cc11', 'hermann_mauguin_u': 'Cc11', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Cc11'}, {'hall': ' B -2xab', 'hermann_mauguin': 'Bn11', 'hermann_mauguin_u': 'Bn11', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Bn', 'symops': ['x,y,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1,y+1/2,z+1/2'], 'universal_h_m': 'Bn11'}, {'hall': ' I -2xb', 'hermann_mauguin': 'Ib11', 'hermann_mauguin_u': 'Ib11', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Ib', 'symops': ['x,y,z', '-x,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1,z+1/2'], 'universal_h_m': 'Ib11'}, {'hall': '-P 2y', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'universal_h_m': 'P12/m1'}, {'hall': '-P 2', 'hermann_mauguin': 'P112/m', 'hermann_mauguin_u': 'P112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'universal_h_m': 'P112/m'}, {'hall': '-P 2x', 'hermann_mauguin': 'P2/m11', 'hermann_mauguin_u': 'P2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'universal_h_m': 'P2/m11'}, {'hall': '-P 2yb', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z'], 'universal_h_m': 'P121/m1'}, {'hall': '-P 2c', 'hermann_mauguin': 'P1121/m', 'hermann_mauguin_u': 'P112_1/m', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z-1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z-1/2'], 'universal_h_m': 'P1121/m'}, {'hall': '-P 2xa', 'hermann_mauguin': 'P21/m11', 'hermann_mauguin_u': 'P2_1/m11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x-1/2,y,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x-1/2,y,z'], 'universal_h_m': 'P21/m11'}, {'hall': '-C 2y', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C12/m1'}, {'hall': '-A 2y', 'hermann_mauguin': 'A12/m1', 'hermann_mauguin_u': 'A12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'A2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A12/m1'}, {'hall': '-I 2y', 'hermann_mauguin': 'I12/m1', 'hermann_mauguin_u': 'I12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I12/m1'}, {'hall': '-A 2', 'hermann_mauguin': 'A112/m', 'hermann_mauguin_u': 'A112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'A2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'A112/m'}, {'hall': '-B 2', 'hermann_mauguin': 'B112/m', 'hermann_mauguin_u': 'B112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'B2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'B112/m'}, {'hall': '-I 2', 'hermann_mauguin': 'I112/m', 'hermann_mauguin_u': 'I112/m', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I112/m'}, {'hall': '-B 2x', 'hermann_mauguin': 'B2/m11', 'hermann_mauguin_u': 'B2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'B2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'B2/m11'}, {'hall': '-C 2x', 'hermann_mauguin': 'C2/m11', 'hermann_mauguin_u': 'C2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C2/m11'}, {'hall': '-I 2x', 'hermann_mauguin': 'I2/m11', 'hermann_mauguin_u': 'I2/m11', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'I2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'I2/m11'}, {'hall': '-P 2yc', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'universal_h_m': 'P12/c1'}, {'hall': '-P 2yac', 'hermann_mauguin': 'P12/n1', 'hermann_mauguin_u': 'P12/n1', 'ncsym': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'P12/n1'}, {'hall': '-P 2ya', 'hermann_mauguin': 'P12/a1', 'hermann_mauguin_u': 'P12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'universal_h_m': 'P12/a1'}, {'hall': '-P 2a', 'hermann_mauguin': 'P112/a', 'hermann_mauguin_u': 'P112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'universal_h_m': 'P112/a'}, {'hall': '-P 2ab', 'hermann_mauguin': 'P112/n', 'hermann_mauguin_u': 'P112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'universal_h_m': 'P112/n'}, {'hall': '-P 2b', 'hermann_mauguin': 'P112/b', 'hermann_mauguin_u': 'P112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'universal_h_m': 'P112/b'}, {'hall': '-P 2xb', 'hermann_mauguin': 'P2/b11', 'hermann_mauguin_u': 'P2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'universal_h_m': 'P2/b11'}, {'hall': '-P 2xbc', 'hermann_mauguin': 'P2/n11', 'hermann_mauguin_u': 'P2/n11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,-y,-z', '-x,y-1/2,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/n', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,-y,-z', '-x,y-1/2,z-1/2'], 'universal_h_m': 'P2/n11'}, {'hall': '-P 2xc', 'hermann_mauguin': 'P2/c11', 'hermann_mauguin_u': 'P2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'universal_h_m': 'P2/c11'}, {'hall': '-P 2ybc', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'P121/c1'}, {'hall': '-P 2yn', 'hermann_mauguin': 'P121/n1', 'hermann_mauguin_u': 'P12_1/n1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,-y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'P121/n1'}, {'hall': '-P 2yab', 'hermann_mauguin': 'P121/a1', 'hermann_mauguin_u': 'P12_1/a1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/a', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'P121/a1'}, {'hall': '-P 2ac', 'hermann_mauguin': 'P1121/a', 'hermann_mauguin_u': 'P112_1/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/a', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2'], 'universal_h_m': 'P1121/a'}, {'hall': '-P 2n', 'hermann_mauguin': 'P1121/n', 'hermann_mauguin_u': 'P112_1/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2'], 'universal_h_m': 'P1121/n'}, {'hall': '-P 2bc', 'hermann_mauguin': 'P1121/b', 'hermann_mauguin_u': 'P112_1/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/b', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2'], 'universal_h_m': 'P1121/b'}, {'hall': '-P 2xab', 'hermann_mauguin': 'P21/b11', 'hermann_mauguin_u': 'P2_1/b11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/b', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'universal_h_m': 'P21/b11'}, {'hall': '-P 2xn', 'hermann_mauguin': 'P21/n11', 'hermann_mauguin_u': 'P2_1/n11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', '-x-1/2,y-1/2,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/n', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', '-x-1/2,y-1/2,z-1/2'], 'universal_h_m': 'P21/n11'}, {'hall': '-P 2xac', 'hermann_mauguin': 'P21/c11', 'hermann_mauguin_u': 'P2_1/c11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'universal_h_m': 'P21/c11'}, {'hall': '-C 2yc', 'hermann_mauguin': 'C12/c1', 'hermann_mauguin_u': 'C12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'C12/c1'}, {'hall': '-A 2yab', 'hermann_mauguin': 'A12/n1', 'hermann_mauguin_u': 'A12/n1', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/n', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'A12/n1'}, {'hall': '-I 2ya', 'hermann_mauguin': 'I12/a1', 'hermann_mauguin_u': 'I12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'I12/a1'}, {'hall': '-A 2ya', 'hermann_mauguin': 'A12/a1', 'hermann_mauguin_u': 'A12/a1', 'ncsym': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/a', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A12/a1'}, {'hall': '-C 2yac', 'hermann_mauguin': 'C12/n1', 'hermann_mauguin_u': 'C12/n1', 'ncsym': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/n', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'C12/n1'}, {'hall': '-I 2yc', 'hermann_mauguin': 'I12/c1', 'hermann_mauguin_u': 'I12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'I12/c1'}, {'hall': '-A 2a', 'hermann_mauguin': 'A112/a', 'hermann_mauguin_u': 'A112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2'], 'universal_h_m': 'A112/a'}, {'hall': '-B 2ab', 'hermann_mauguin': 'B112/n', 'hermann_mauguin_u': 'B112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2'], 'universal_h_m': 'B112/n'}, {'hall': '-I 2b', 'hermann_mauguin': 'I112/b', 'hermann_mauguin_u': 'I112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'I112/b'}, {'hall': '-B 2b', 'hermann_mauguin': 'B112/b', 'hermann_mauguin_u': 'B112/b', 'ncsym': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/b', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y,-z', 'x,y-1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2'], 'universal_h_m': 'B112/b'}, {'hall': '-A 2ab', 'hermann_mauguin': 'A112/n', 'hermann_mauguin_u': 'A112/n', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'A2/n', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x-1/2,y-1/2,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2'], 'universal_h_m': 'A112/n'}, {'hall': '-I 2a', 'hermann_mauguin': 'I112/a', 'hermann_mauguin_u': 'I112/a', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/a', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x-1/2,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'I112/a'}, {'hall': '-B 2xb', 'hermann_mauguin': 'B2/b11', 'hermann_mauguin_u': 'B2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y-1/2,z+1/2'], 'universal_h_m': 'B2/b11'}, {'hall': '-C 2xac', 'hermann_mauguin': 'C2/n11', 'hermann_mauguin_u': 'C2/n11', 'ncsym': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/n', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', '-x-1/2,y,z-1/2', 'x+1/2,y+1/2,z', 'x+1,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x,y+1/2,z-1/2'], 'universal_h_m': 'C2/n11'}, {'hall': '-I 2xc', 'hermann_mauguin': 'I2/c11', 'hermann_mauguin_u': 'I2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z'], 'universal_h_m': 'I2/c11'}, {'hall': '-C 2xc', 'hermann_mauguin': 'C2/c11', 'hermann_mauguin_u': 'C2/c11', 'ncsym': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'C2/c', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x,-y,-z', '-x,y,z-1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z-1/2'], 'universal_h_m': 'C2/c11'}, {'hall': '-B 2xab', 'hermann_mauguin': 'B2/n11', 'hermann_mauguin_u': 'B2/n11', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'B2/n', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x-1/2,y-1/2,z', 'x+1/2,y,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x,y-1/2,z+1/2'], 'universal_h_m': 'B2/n11'}, {'hall': '-I 2xb', 'hermann_mauguin': 'I2/b11', 'hermann_mauguin_u': 'I2/b11', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'I2/b', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y-1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'I2/b11'}, {'hall': ' P 2 2', 'hermann_mauguin': 'P222', 'hermann_mauguin_u': 'P222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 16, 'point_group': '222', 'schoenflies': 'D2^1', 'short_h_m': 'P222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'universal_h_m': 'P222'}, {'hall': ' P 2c 2', 'hermann_mauguin': 'P2221', 'hermann_mauguin_u': 'P222_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P222_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'universal_h_m': 'P2221'}, {'hall': ' P 2a 2a', 'hermann_mauguin': 'P2122', 'hermann_mauguin_u': 'P2_122', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P2_122', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'universal_h_m': 'P2122'}, {'hall': ' P 2 2b', 'hermann_mauguin': 'P2212', 'hermann_mauguin_u': 'P22_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'number': 17, 'point_group': '222', 'schoenflies': 'D2^2', 'short_h_m': 'P22_12', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'universal_h_m': 'P2212'}, {'hall': ' P 2 2ab', 'hermann_mauguin': 'P21212', 'hermann_mauguin_u': 'P2_12_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P2_12_12', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'P21212'}, {'hall': ' P 2bc 2', 'hermann_mauguin': 'P22121', 'hermann_mauguin_u': 'P22_12_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P22_12_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'P22121'}, {'hall': ' P 2ac 2ac', 'hermann_mauguin': 'P21221', 'hermann_mauguin_u': 'P2_122_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z'], 'number': 18, 'point_group': '222', 'schoenflies': 'D2^3', 'short_h_m': 'P2_122_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z'], 'universal_h_m': 'P21221'}, {'hall': ' P 2ac 2ab', 'hermann_mauguin': 'P212121', 'hermann_mauguin_u': 'P2_12_12_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2'], 'number': 19, 'point_group': '222', 'schoenflies': 'D2^4', 'short_h_m': 'P2_12_12_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'P212121'}, {'hall': ' C 2c 2', 'hermann_mauguin': 'C2221', 'hermann_mauguin_u': 'C222_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'C222_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'C2221'}, {'hall': ' A 2a 2a', 'hermann_mauguin': 'A2122', 'hermann_mauguin_u': 'A2_122', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'A2_122', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A2122'}, {'hall': ' B 2 2b', 'hermann_mauguin': 'B2212', 'hermann_mauguin_u': 'B22_12', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z'], 'number': 20, 'point_group': '222', 'schoenflies': 'D2^5', 'short_h_m': 'B22_12', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'B2212'}, {'hall': ' C 2 2', 'hermann_mauguin': 'C222', 'hermann_mauguin_u': 'C222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'C222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'C222'}, {'hall': ' A 2 2', 'hermann_mauguin': 'A222', 'hermann_mauguin_u': 'A222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'A222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'A222'}, {'hall': ' B 2 2', 'hermann_mauguin': 'B222', 'hermann_mauguin_u': 'B222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 21, 'point_group': '222', 'schoenflies': 'D2^6', 'short_h_m': 'B222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'B222'}, {'hall': ' F 2 2', 'hermann_mauguin': 'F222', 'hermann_mauguin_u': 'F222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 22, 'point_group': '222', 'schoenflies': 'D2^7', 'short_h_m': 'F222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'F222'}, {'hall': ' I 2 2', 'hermann_mauguin': 'I222', 'hermann_mauguin_u': 'I222', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z'], 'number': 23, 'point_group': '222', 'schoenflies': 'D2^8', 'short_h_m': 'I222', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'I222'}, {'hall': ' I 2b 2c', 'hermann_mauguin': 'I212121', 'hermann_mauguin_u': 'I2_12_12_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2'], 'number': 24, 'point_group': '222', 'schoenflies': 'D2^9', 'short_h_m': 'I2_12_12_1', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1'], 'universal_h_m': 'I212121'}, {'hall': ' P 2 -2', 'hermann_mauguin': 'Pmm2', 'hermann_mauguin_u': 'Pmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'Pmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmm2'}, {'hall': ' P -2 2', 'hermann_mauguin': 'P2mm', 'hermann_mauguin_u': 'P2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'P2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'universal_h_m': 'P2mm'}, {'hall': ' P -2 -2', 'hermann_mauguin': 'Pm2m', 'hermann_mauguin_u': 'Pm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 25, 'point_group': 'mm2', 'schoenflies': 'C2v^1', 'short_h_m': 'Pm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'universal_h_m': 'Pm2m'}, {'hall': ' P 2c -2', 'hermann_mauguin': 'Pmc21', 'hermann_mauguin_u': 'Pmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pmc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'universal_h_m': 'Pmc21'}, {'hall': ' P 2c -2c', 'hermann_mauguin': 'Pcm21', 'hermann_mauguin_u': 'Pcm2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pcm2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pcm21'}, {'hall': ' P -2a 2a', 'hermann_mauguin': 'P21ma', 'hermann_mauguin_u': 'P2_1ma', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'P2_1ma', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'universal_h_m': 'P21ma'}, {'hall': ' P -2 2a', 'hermann_mauguin': 'P21am', 'hermann_mauguin_u': 'P2_1am', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'P2_1am', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'P21am'}, {'hall': ' P -2 -2b', 'hermann_mauguin': 'Pb21m', 'hermann_mauguin_u': 'Pb2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pb2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pb21m'}, {'hall': ' P -2b -2', 'hermann_mauguin': 'Pm21b', 'hermann_mauguin_u': 'Pm2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pm2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pm21b'}, {'hall': ' P 2 -2c', 'hermann_mauguin': 'Pcc2', 'hermann_mauguin_u': 'Pcc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'Pcc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Pcc2'}, {'hall': ' P -2a 2', 'hermann_mauguin': 'P2aa', 'hermann_mauguin_u': 'P2aa', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'P2aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'P2aa'}, {'hall': ' P -2b -2b', 'hermann_mauguin': 'Pb2b', 'hermann_mauguin_u': 'Pb2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 27, 'point_group': 'mm2', 'schoenflies': 'C2v^3', 'short_h_m': 'Pb2b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'universal_h_m': 'Pb2b'}, {'hall': ' P 2 -2a', 'hermann_mauguin': 'Pma2', 'hermann_mauguin_u': 'Pma2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pma2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'universal_h_m': 'Pma2'}, {'hall': ' P 2 -2b', 'hermann_mauguin': 'Pbm2', 'hermann_mauguin_u': 'Pbm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pbm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'Pbm2'}, {'hall': ' P -2b 2', 'hermann_mauguin': 'P2mb', 'hermann_mauguin_u': 'P2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'P2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'universal_h_m': 'P2mb'}, {'hall': ' P -2c 2', 'hermann_mauguin': 'P2cm', 'hermann_mauguin_u': 'P2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'P2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'P2cm'}, {'hall': ' P -2c -2c', 'hermann_mauguin': 'Pc2m', 'hermann_mauguin_u': 'Pc2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pc2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pc2m'}, {'hall': ' P -2a -2a', 'hermann_mauguin': 'Pm2a', 'hermann_mauguin_u': 'Pm2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 28, 'point_group': 'mm2', 'schoenflies': 'C2v^4', 'short_h_m': 'Pm2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'universal_h_m': 'Pm2a'}, {'hall': ' P 2c -2ac', 'hermann_mauguin': 'Pca21', 'hermann_mauguin_u': 'Pca2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pca2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'Pca21'}, {'hall': ' P 2c -2b', 'hermann_mauguin': 'Pbc21', 'hermann_mauguin_u': 'Pbc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pbc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pbc21'}, {'hall': ' P -2b 2a', 'hermann_mauguin': 'P21ab', 'hermann_mauguin_u': 'P2_1ab', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'P2_1ab', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P21ab'}, {'hall': ' P -2ac 2a', 'hermann_mauguin': 'P21ca', 'hermann_mauguin_u': 'P2_1ca', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z', 'x,-y,z+1/2'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'P2_1ca', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'P21ca'}, {'hall': ' P -2bc -2c', 'hermann_mauguin': 'Pc21b', 'hermann_mauguin_u': 'Pc2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pc2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pc21b'}, {'hall': ' P -2a -2ab', 'hermann_mauguin': 'Pb21a', 'hermann_mauguin_u': 'Pb2_1a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 29, 'point_group': 'mm2', 'schoenflies': 'C2v^5', 'short_h_m': 'Pb2_1a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'Pb21a'}, {'hall': ' P 2 -2bc', 'hermann_mauguin': 'Pnc2', 'hermann_mauguin_u': 'Pnc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pnc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pnc2'}, {'hall': ' P 2 -2ac', 'hermann_mauguin': 'Pcn2', 'hermann_mauguin_u': 'Pcn2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pcn2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pcn2'}, {'hall': ' P -2ac 2', 'hermann_mauguin': 'P2na', 'hermann_mauguin_u': 'P2na', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'P2na', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P2na'}, {'hall': ' P -2ab 2', 'hermann_mauguin': 'P2an', 'hermann_mauguin_u': 'P2an', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'P2an', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P2an'}, {'hall': ' P -2ab -2ab', 'hermann_mauguin': 'Pb2n', 'hermann_mauguin_u': 'Pb2n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pb2n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'universal_h_m': 'Pb2n'}, {'hall': ' P -2bc -2bc', 'hermann_mauguin': 'Pn2b', 'hermann_mauguin_u': 'Pn2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y,-z'], 'number': 30, 'point_group': 'mm2', 'schoenflies': 'C2v^6', 'short_h_m': 'Pn2b', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pn2b'}, {'hall': ' P 2ac -2', 'hermann_mauguin': 'Pmn21', 'hermann_mauguin_u': 'Pmn2_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pmn2_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmn21'}, {'hall': ' P 2bc -2bc', 'hermann_mauguin': 'Pnm21', 'hermann_mauguin_u': 'Pnm2_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pnm2_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pnm21'}, {'hall': ' P -2ab 2ab', 'hermann_mauguin': 'P21mn', 'hermann_mauguin_u': 'P2_1mn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x,-y,z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'P2_1mn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x,-y,z'], 'universal_h_m': 'P21mn'}, {'hall': ' P -2 2ac', 'hermann_mauguin': 'P21nm', 'hermann_mauguin_u': 'P2_1nm', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'P2_1nm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P21nm'}, {'hall': ' P -2 -2bc', 'hermann_mauguin': 'Pn21m', 'hermann_mauguin_u': 'Pn2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pn2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Pn21m'}, {'hall': ' P -2ab -2', 'hermann_mauguin': 'Pm21n', 'hermann_mauguin_u': 'Pm2_1n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 31, 'point_group': 'mm2', 'schoenflies': 'C2v^7', 'short_h_m': 'Pm2_1n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Pm21n'}, {'hall': ' P 2 -2ab', 'hermann_mauguin': 'Pba2', 'hermann_mauguin_u': 'Pba2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'Pba2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pba2'}, {'hall': ' P -2bc 2', 'hermann_mauguin': 'P2cb', 'hermann_mauguin_u': 'P2cb', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', 'x,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'P2cb', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', 'x,-y,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P2cb'}, {'hall': ' P -2ac -2ac', 'hermann_mauguin': 'Pc2a', 'hermann_mauguin_u': 'Pc2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'number': 32, 'point_group': 'mm2', 'schoenflies': 'C2v^8', 'short_h_m': 'Pc2a', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pc2a'}, {'hall': ' P 2c -2n', 'hermann_mauguin': 'Pna21', 'hermann_mauguin_u': 'Pna2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pna2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pna21'}, {'hall': ' P 2c -2ab', 'hermann_mauguin': 'Pbn21', 'hermann_mauguin_u': 'Pbn2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pbn2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pbn21'}, {'hall': ' P -2bc 2a', 'hermann_mauguin': 'P21nb', 'hermann_mauguin_u': 'P2_1nb', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'P2_1nb', 'symops': ['x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P21nb'}, {'hall': ' P -2n 2a', 'hermann_mauguin': 'P21cn', 'hermann_mauguin_u': 'P2_1cn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'P2_1cn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P21cn'}, {'hall': ' P -2n -2ac', 'hermann_mauguin': 'Pc21n', 'hermann_mauguin_u': 'Pc2_1n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pc2_1n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pc21n'}, {'hall': ' P -2ac -2n', 'hermann_mauguin': 'Pn21a', 'hermann_mauguin_u': 'Pn2_1a', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'number': 33, 'point_group': 'mm2', 'schoenflies': 'C2v^9', 'short_h_m': 'Pn2_1a', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'Pn21a'}, {'hall': ' P 2 -2n', 'hermann_mauguin': 'Pnn2', 'hermann_mauguin_u': 'Pnn2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'Pnn2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pnn2'}, {'hall': ' P -2n 2', 'hermann_mauguin': 'P2nn', 'hermann_mauguin_u': 'P2nn', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'P2nn', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', 'x,-y,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P2nn'}, {'hall': ' P -2n -2n', 'hermann_mauguin': 'Pn2n', 'hermann_mauguin_u': 'Pn2n', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y,-z'], 'number': 34, 'point_group': 'mm2', 'schoenflies': 'C2v^10', 'short_h_m': 'Pn2n', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y,-z'], 'universal_h_m': 'Pn2n'}, {'hall': ' C 2 -2', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmm2'}, {'hall': ' A -2 2', 'hermann_mauguin': 'A2mm', 'hermann_mauguin_u': 'A2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'A2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A2mm'}, {'hall': ' B -2 -2', 'hermann_mauguin': 'Bm2m', 'hermann_mauguin_u': 'Bm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Bm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'Bm2m'}, {'hall': ' C 2c -2', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Cmc21'}, {'hall': ' C 2c -2c', 'hermann_mauguin': 'Ccm21', 'hermann_mauguin_u': 'Ccm2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Ccm2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccm21'}, {'hall': ' A -2a 2a', 'hermann_mauguin': 'A21ma', 'hermann_mauguin_u': 'A2_1ma', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'A2_1ma', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'A21ma'}, {'hall': ' A -2 2a', 'hermann_mauguin': 'A21am', 'hermann_mauguin_u': 'A2_1am', 'ncsym': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'A2_1am', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A21am'}, {'hall': ' B -2 -2b', 'hermann_mauguin': 'Bb21m', 'hermann_mauguin_u': 'Bb2_1m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Bb2_1m', 'symops': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Bb21m'}, {'hall': ' B -2b -2', 'hermann_mauguin': 'Bm21b', 'hermann_mauguin_u': 'Bm2_1b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Bm2_1b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Bm21b'}, {'hall': ' C 2 -2c', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ccc2'}, {'hall': ' A -2a 2', 'hermann_mauguin': 'A2aa', 'hermann_mauguin_u': 'A2aa', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'A2aa', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'A2aa'}, {'hall': ' B -2b -2b', 'hermann_mauguin': 'Bb2b', 'hermann_mauguin_u': 'Bb2b', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Bb2b', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'Bb2b'}, {'hall': ' A 2 -2', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Amm2'}, {'hall': ' B 2 -2', 'hermann_mauguin': 'Bmm2', 'hermann_mauguin_u': 'Bmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Bmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bmm2'}, {'hall': ' B -2 2', 'hermann_mauguin': 'B2mm', 'hermann_mauguin_u': 'B2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'B2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'B2mm'}, {'hall': ' C -2 2', 'hermann_mauguin': 'C2mm', 'hermann_mauguin_u': 'C2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'C2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'C2mm'}, {'hall': ' C -2 -2', 'hermann_mauguin': 'Cm2m', 'hermann_mauguin_u': 'Cm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Cm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cm2m'}, {'hall': ' A -2 -2', 'hermann_mauguin': 'Am2m', 'hermann_mauguin_u': 'Am2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Am2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Am2m'}, {'hall': ' A 2 -2b', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1,z+1/2', 'x,-y+1,z+1/2'], 'universal_h_m': 'Aem2'}, {'hall': ' B 2 -2a', 'hermann_mauguin': 'Bme2', 'hermann_mauguin_u': 'Bme2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Bme2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1,y,z+1/2', 'x+1,-y,z+1/2'], 'universal_h_m': 'Bme2'}, {'hall': ' B -2a 2', 'hermann_mauguin': 'B2em', 'hermann_mauguin_u': 'B2em', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'B2em', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', 'x+1,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1,-y,z+1/2'], 'universal_h_m': 'B2em'}, {'hall': ' C -2a 2', 'hermann_mauguin': 'C2me', 'hermann_mauguin_u': 'C2me', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'C2me', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1,-y+1/2,z'], 'universal_h_m': 'C2me'}, {'hall': ' C -2a -2a', 'hermann_mauguin': 'Cm2e', 'hermann_mauguin_u': 'Cm2e', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Cm2e', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z', '-x+1,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cm2e'}, {'hall': ' A -2b -2b', 'hermann_mauguin': 'Ae2m', 'hermann_mauguin_u': 'Ae2m', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Ae2m', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1,-z+1/2', '-x,y+1,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Ae2m'}, {'hall': ' A 2 -2a', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ama2'}, {'hall': ' B 2 -2b', 'hermann_mauguin': 'Bbm2', 'hermann_mauguin_u': 'Bbm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Bbm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Bbm2'}, {'hall': ' B -2b 2', 'hermann_mauguin': 'B2mb', 'hermann_mauguin_u': 'B2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'B2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'B2mb'}, {'hall': ' C -2c 2', 'hermann_mauguin': 'C2cm', 'hermann_mauguin_u': 'C2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'C2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C2cm'}, {'hall': ' C -2c -2c', 'hermann_mauguin': 'Cc2m', 'hermann_mauguin_u': 'Cc2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Cc2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cc2m'}, {'hall': ' A -2a -2a', 'hermann_mauguin': 'Am2a', 'hermann_mauguin_u': 'Am2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Am2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Am2a'}, {'hall': ' A 2 -2ab', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Aea2'}, {'hall': ' B 2 -2ab', 'hermann_mauguin': 'Bbe2', 'hermann_mauguin_u': 'Bbe2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Bbe2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Bbe2'}, {'hall': ' B -2ab 2', 'hermann_mauguin': 'B2eb', 'hermann_mauguin_u': 'B2eb', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'B2eb', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', 'x,-y,-z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'B2eb'}, {'hall': ' C -2ac 2', 'hermann_mauguin': 'C2eb', 'hermann_mauguin_u': 'C2eb', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'C2eb', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', 'x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'C2eb'}, {'hall': ' C -2ac -2ac', 'hermann_mauguin': 'Cc2e', 'hermann_mauguin_u': 'Cc2e', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Cc2e', 'symops': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Cc2e'}, {'hall': ' A -2ab -2ab', 'hermann_mauguin': 'Ae2a', 'hermann_mauguin_u': 'Ae2a', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Ae2a', 'symops': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'Ae2a'}, {'hall': ' F 2 -2', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmm2'}, {'hall': ' F -2 2', 'hermann_mauguin': 'F2mm', 'hermann_mauguin_u': 'F2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'F2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', 'x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'F2mm'}, {'hall': ' F -2 -2', 'hermann_mauguin': 'Fm2m', 'hermann_mauguin_u': 'Fm2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fm2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'Fm2m'}, {'hall': ' F 2 -2d', 'hermann_mauguin': 'Fdd2', 'hermann_mauguin_u': 'Fdd2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/4,y+1/4,z+1/4', 'x+3/4,-y+3/4,z+1/4'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'Fdd2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/4,y+1/4,z+1/4', 'x+3/4,-y+3/4,z+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+1/4,y+3/4,z+3/4', 'x+3/4,-y+5/4,z+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+3/4,y+1/4,z+3/4', 'x+5/4,-y+3/4,z+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+3/4,y+3/4,z+1/4', 'x+5/4,-y+5/4,z+1/4'], 'universal_h_m': 'Fdd2'}, {'hall': ' F -2d 2', 'hermann_mauguin': 'F2dd', 'hermann_mauguin_u': 'F2dd', 'ncsym': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', 'x,-y,-z', 'x+1/4,-y+1/4,z+1/4'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'F2dd', 'symops': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', 'x,-y,-z', 'x+1/4,-y+1/4,z+1/4', 'x,y+1/2,z+1/2', 'x+1/4,y+3/4,-z+3/4', 'x,-y+1/2,-z+1/2', 'x+1/4,-y+3/4,z+3/4', 'x+1/2,y,z+1/2', 'x+3/4,y+1/4,-z+3/4', 'x+1/2,-y,-z+1/2', 'x+3/4,-y+1/4,z+3/4', 'x+1/2,y+1/2,z', 'x+3/4,y+3/4,-z+1/4', 'x+1/2,-y+1/2,-z', 'x+3/4,-y+3/4,z+1/4'], 'universal_h_m': 'F2dd'}, {'hall': ' F -2d -2d', 'hermann_mauguin': 'Fd2d', 'hermann_mauguin_u': 'Fd2d', 'ncsym': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', '-x+1/2,y+1/2,-z'], 'number': 43, 'point_group': 'mm2', 'schoenflies': 'C2v^19', 'short_h_m': 'Fd2d', 'symops': ['x,y,z', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', '-x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', '-x+1/2,y+1,-z+1/2', 'x+1/2,y,z+1/2', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', '-x+1,y+1/2,-z+1/2', 'x+1/2,y+1/2,z', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', '-x+1,y+1,-z'], 'universal_h_m': 'Fd2d'}, {'hall': ' I 2 -2', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Imm2'}, {'hall': ' I -2 2', 'hermann_mauguin': 'I2mm', 'hermann_mauguin_u': 'I2mm', 'ncsym': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'I2mm', 'symops': ['x,y,z', 'x,y,-z', 'x,-y,-z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'I2mm'}, {'hall': ' I -2 -2', 'hermann_mauguin': 'Im2m', 'hermann_mauguin_u': 'Im2m', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Im2m', 'symops': ['x,y,z', 'x,y,-z', '-x,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Im2m'}, {'hall': ' I 2 -2c', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'Iba2'}, {'hall': ' I -2a 2', 'hermann_mauguin': 'I2cb', 'hermann_mauguin_u': 'I2cb', 'ncsym': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'I2cb', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x,-y,-z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'I2cb'}, {'hall': ' I -2b -2b', 'hermann_mauguin': 'Ic2a', 'hermann_mauguin_u': 'Ic2a', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Ic2a', 'symops': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Ic2a'}, {'hall': ' I 2 -2a', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Ima2'}, {'hall': ' I 2 -2b', 'hermann_mauguin': 'Ibm2', 'hermann_mauguin_u': 'Ibm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ibm2', 'symops': ['x,y,z', '-x,-y,z', '-x,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Ibm2'}, {'hall': ' I -2b 2', 'hermann_mauguin': 'I2mb', 'hermann_mauguin_u': 'I2mb', 'ncsym': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'I2mb', 'symops': ['x,y,z', 'x,y+1/2,-z', 'x,-y,-z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'I2mb'}, {'hall': ' I -2c 2', 'hermann_mauguin': 'I2cm', 'hermann_mauguin_u': 'I2cm', 'ncsym': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'I2cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1', 'x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1'], 'universal_h_m': 'I2cm'}, {'hall': ' I -2c -2c', 'hermann_mauguin': 'Ic2m', 'hermann_mauguin_u': 'Ic2m', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ic2m', 'symops': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1', '-x+1/2,y+1/2,z+1', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Ic2m'}, {'hall': ' I -2a -2a', 'hermann_mauguin': 'Im2a', 'hermann_mauguin_u': 'Im2a', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Im2a', 'symops': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y,z', '-x,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Im2a'}, {'hall': '-P 2 2', 'hermann_mauguin': 'Pmmm', 'hermann_mauguin_u': 'Pmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 47, 'point_group': 'mmm', 'schoenflies': 'D2h^1', 'short_h_m': 'Pmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmmm'}, {'hall': ' P 2 2 -1n', 'hermann_mauguin': 'Pnnn', 'hermann_mauguin_u': 'Pnnn', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 48, 'point_group': 'mmm', 'schoenflies': 'D2h^2', 'short_h_m': 'Pnnn', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Pnnn:1'}, {'hall': '-P 2ab 2bc', 'hermann_mauguin': 'Pnnn', 'hermann_mauguin_u': 'Pnnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 48, 'point_group': 'mmm', 'schoenflies': 'D2h^2', 'short_h_m': 'Pnnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pnnn:2'}, {'hall': '-P 2 2c', 'hermann_mauguin': 'Pccm', 'hermann_mauguin_u': 'Pccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pccm'}, {'hall': '-P 2a 2', 'hermann_mauguin': 'Pmaa', 'hermann_mauguin_u': 'Pmaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pmaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pmaa'}, {'hall': '-P 2b 2b', 'hermann_mauguin': 'Pbmb', 'hermann_mauguin_u': 'Pbmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 49, 'point_group': 'mmm', 'schoenflies': 'D2h^3', 'short_h_m': 'Pbmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'universal_h_m': 'Pbmb'}, {'hall': ' P 2 2 -1ab', 'hermann_mauguin': 'Pban', 'hermann_mauguin_u': 'Pban', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pban', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Pban:1'}, {'hall': '-P 2ab 2b', 'hermann_mauguin': 'Pban', 'hermann_mauguin_u': 'Pban', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pban', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pban:2'}, {'hall': ' P 2 2 -1bc', 'hermann_mauguin': 'Pncb', 'hermann_mauguin_u': 'Pncb', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pncb', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Pncb:1'}, {'hall': '-P 2b 2bc', 'hermann_mauguin': 'Pncb', 'hermann_mauguin_u': 'Pncb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z-1/2', 'x,-y,z-1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pncb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pncb:2'}, {'hall': ' P 2 2 -1ac', 'hermann_mauguin': 'Pcna', 'hermann_mauguin_u': 'Pcna', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pcna', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pcna:1'}, {'hall': '-P 2a 2c', 'hermann_mauguin': 'Pcna', 'hermann_mauguin_u': 'Pcna', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 50, 'point_group': 'mmm', 'schoenflies': 'D2h^4', 'short_h_m': 'Pcna', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pcna:2'}, {'hall': '-P 2a 2a', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'universal_h_m': 'Pmma'}, {'hall': '-P 2b 2', 'hermann_mauguin': 'Pmmb', 'hermann_mauguin_u': 'Pmmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pmmb'}, {'hall': '-P 2 2b', 'hermann_mauguin': 'Pbmm', 'hermann_mauguin_u': 'Pbmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pbmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pbmm'}, {'hall': '-P 2c 2c', 'hermann_mauguin': 'Pcmm', 'hermann_mauguin_u': 'Pcmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pcmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pcmm'}, {'hall': '-P 2c 2', 'hermann_mauguin': 'Pmcm', 'hermann_mauguin_u': 'Pmcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pmcm'}, {'hall': '-P 2 2a', 'hermann_mauguin': 'Pmam', 'hermann_mauguin_u': 'Pmam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pmam'}, {'hall': '-P 2a 2bc', 'hermann_mauguin': 'Pnna', 'hermann_mauguin_u': 'Pnna', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnna', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pnna'}, {'hall': '-P 2b 2n', 'hermann_mauguin': 'Pnnb', 'hermann_mauguin_u': 'Pnnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnnb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pnnb'}, {'hall': '-P 2n 2b', 'hermann_mauguin': 'Pbnn', 'hermann_mauguin_u': 'Pbnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pbnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pbnn'}, {'hall': '-P 2ab 2c', 'hermann_mauguin': 'Pcnn', 'hermann_mauguin_u': 'Pcnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pcnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pcnn'}, {'hall': '-P 2ab 2n', 'hermann_mauguin': 'Pncn', 'hermann_mauguin_u': 'Pncn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y,z-1/2'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pncn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pncn'}, {'hall': '-P 2n 2bc', 'hermann_mauguin': 'Pnan', 'hermann_mauguin_u': 'Pnan', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y,z'], 'number': 52, 'point_group': 'mmm', 'schoenflies': 'D2h^6', 'short_h_m': 'Pnan', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pnan'}, {'hall': '-P 2ac 2', 'hermann_mauguin': 'Pmna', 'hermann_mauguin_u': 'Pmna', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pmna', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pmna'}, {'hall': '-P 2bc 2bc', 'hermann_mauguin': 'Pnmb', 'hermann_mauguin_u': 'Pnmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pnmb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pnmb'}, {'hall': '-P 2ab 2ab', 'hermann_mauguin': 'Pbmn', 'hermann_mauguin_u': 'Pbmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pbmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'universal_h_m': 'Pbmn'}, {'hall': '-P 2 2ac', 'hermann_mauguin': 'Pcnm', 'hermann_mauguin_u': 'Pcnm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pcnm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pcnm'}, {'hall': '-P 2 2bc', 'hermann_mauguin': 'Pncm', 'hermann_mauguin_u': 'Pncm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pncm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pncm'}, {'hall': '-P 2ab 2', 'hermann_mauguin': 'Pman', 'hermann_mauguin_u': 'Pman', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'number': 53, 'point_group': 'mmm', 'schoenflies': 'D2h^7', 'short_h_m': 'Pman', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pman'}, {'hall': '-P 2a 2ac', 'hermann_mauguin': 'Pcca', 'hermann_mauguin_u': 'Pcca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pcca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'universal_h_m': 'Pcca'}, {'hall': '-P 2b 2c', 'hermann_mauguin': 'Pccb', 'hermann_mauguin_u': 'Pccb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pccb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pccb'}, {'hall': '-P 2a 2b', 'hermann_mauguin': 'Pbaa', 'hermann_mauguin_u': 'Pbaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pbaa'}, {'hall': '-P 2ac 2c', 'hermann_mauguin': 'Pcaa', 'hermann_mauguin_u': 'Pcaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pcaa', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pcaa'}, {'hall': '-P 2bc 2b', 'hermann_mauguin': 'Pbcb', 'hermann_mauguin_u': 'Pbcb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z', 'x,-y,z-1/2'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbcb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y-1/2,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pbcb'}, {'hall': '-P 2b 2ab', 'hermann_mauguin': 'Pbab', 'hermann_mauguin_u': 'Pbab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'number': 54, 'point_group': 'mmm', 'schoenflies': 'D2h^8', 'short_h_m': 'Pbab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'universal_h_m': 'Pbab'}, {'hall': '-P 2 2ab', 'hermann_mauguin': 'Pbam', 'hermann_mauguin_u': 'Pbam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pbam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pbam'}, {'hall': '-P 2bc 2', 'hermann_mauguin': 'Pmcb', 'hermann_mauguin_u': 'Pmcb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z', 'x,-y-1/2,z-1/2'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pmcb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pmcb'}, {'hall': '-P 2ac 2ac', 'hermann_mauguin': 'Pcma', 'hermann_mauguin_u': 'Pcma', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'number': 55, 'point_group': 'mmm', 'schoenflies': 'D2h^9', 'short_h_m': 'Pcma', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pcma'}, {'hall': '-P 2ab 2ac', 'hermann_mauguin': 'Pccn', 'hermann_mauguin_u': 'Pccn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pccn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pccn'}, {'hall': '-P 2ac 2bc', 'hermann_mauguin': 'Pnaa', 'hermann_mauguin_u': 'Pnaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pnaa', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pnaa'}, {'hall': '-P 2bc 2ab', 'hermann_mauguin': 'Pbnb', 'hermann_mauguin_u': 'Pbnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y,z-1/2'], 'number': 56, 'point_group': 'mmm', 'schoenflies': 'D2h^10', 'short_h_m': 'Pbnb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pbnb'}, {'hall': '-P 2c 2b', 'hermann_mauguin': 'Pbcm', 'hermann_mauguin_u': 'Pbcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z', 'x,-y-1/2,z-1/2'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pbcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pbcm'}, {'hall': '-P 2c 2ac', 'hermann_mauguin': 'Pcam', 'hermann_mauguin_u': 'Pcam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pcam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pcam'}, {'hall': '-P 2ac 2a', 'hermann_mauguin': 'Pmca', 'hermann_mauguin_u': 'Pmca', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z', 'x,-y,z-1/2'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pmca', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pmca'}, {'hall': '-P 2b 2a', 'hermann_mauguin': 'Pmab', 'hermann_mauguin_u': 'Pmab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z', 'x-1/2,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pmab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pmab'}, {'hall': '-P 2a 2ab', 'hermann_mauguin': 'Pbma', 'hermann_mauguin_u': 'Pbma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z', 'x,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pbma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pbma'}, {'hall': '-P 2bc 2c', 'hermann_mauguin': 'Pcmb', 'hermann_mauguin_u': 'Pcmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z-1/2', 'x,-y-1/2,z'], 'number': 57, 'point_group': 'mmm', 'schoenflies': 'D2h^11', 'short_h_m': 'Pcmb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x,y,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pcmb'}, {'hall': '-P 2 2n', 'hermann_mauguin': 'Pnnm', 'hermann_mauguin_u': 'Pnnm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pnnm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pnnm'}, {'hall': '-P 2n 2', 'hermann_mauguin': 'Pmnn', 'hermann_mauguin_u': 'Pmnn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pmnn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pmnn'}, {'hall': '-P 2n 2n', 'hermann_mauguin': 'Pnmn', 'hermann_mauguin_u': 'Pnmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y,z'], 'number': 58, 'point_group': 'mmm', 'schoenflies': 'D2h^12', 'short_h_m': 'Pnmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y,z'], 'universal_h_m': 'Pnmn'}, {'hall': ' P 2 2ab -1ab', 'hermann_mauguin': 'Pmmn', 'hermann_mauguin_u': 'Pmmn', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmmn', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'universal_h_m': 'Pmmn:1'}, {'hall': '-P 2ab 2a', 'hermann_mauguin': 'Pmmn', 'hermann_mauguin_u': 'Pmmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z', 'x,-y-1/2,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y,z', 'x,-y-1/2,z'], 'universal_h_m': 'Pmmn:2'}, {'hall': ' P 2bc 2 -1bc', 'hermann_mauguin': 'Pnmm', 'hermann_mauguin_u': 'Pnmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pnmm', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'universal_h_m': 'Pnmm:1'}, {'hall': '-P 2c 2bc', 'hermann_mauguin': 'Pnmm', 'hermann_mauguin_u': 'Pnmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y-1/2,z'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pnmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y-1/2,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pnmm:2'}, {'hall': ' P 2ac 2ac -1ac', 'hermann_mauguin': 'Pmnm', 'hermann_mauguin_u': 'Pmnm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmnm', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmnm:1'}, {'hall': '-P 2c 2a', 'hermann_mauguin': 'Pmnm', 'hermann_mauguin_u': 'Pmnm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y,z-1/2'], 'number': 59, 'point_group': 'mmm', 'schoenflies': 'D2h^13', 'short_h_m': 'Pmnm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y,z-1/2'], 'universal_h_m': 'Pmnm:2'}, {'hall': '-P 2n 2ab', 'hermann_mauguin': 'Pbcn', 'hermann_mauguin_u': 'Pbcn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pbcn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y,z-1/2'], 'universal_h_m': 'Pbcn'}, {'hall': '-P 2n 2c', 'hermann_mauguin': 'Pcan', 'hermann_mauguin_u': 'Pcan', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pcan', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x,y,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pcan'}, {'hall': '-P 2a 2n', 'hermann_mauguin': 'Pnca', 'hermann_mauguin_u': 'Pnca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pnca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pnca'}, {'hall': '-P 2bc 2n', 'hermann_mauguin': 'Pnab', 'hermann_mauguin_u': 'Pnab', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pnab', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y,z'], 'universal_h_m': 'Pnab'}, {'hall': '-P 2ac 2b', 'hermann_mauguin': 'Pbna', 'hermann_mauguin_u': 'Pbna', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pbna', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pbna'}, {'hall': '-P 2b 2ac', 'hermann_mauguin': 'Pcnb', 'hermann_mauguin_u': 'Pcnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'number': 60, 'point_group': 'mmm', 'schoenflies': 'D2h^14', 'short_h_m': 'Pcnb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pcnb'}, {'hall': '-P 2ac 2ab', 'hermann_mauguin': 'Pbca', 'hermann_mauguin_u': 'Pbca', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2'], 'number': 61, 'point_group': 'mmm', 'schoenflies': 'D2h^15', 'short_h_m': 'Pbca', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pbca'}, {'hall': '-P 2bc 2ac', 'hermann_mauguin': 'Pcab', 'hermann_mauguin_u': 'Pcab', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 61, 'point_group': 'mmm', 'schoenflies': 'D2h^15', 'short_h_m': 'Pcab', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pcab'}, {'hall': '-P 2ac 2n', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pnma'}, {'hall': '-P 2bc 2a', 'hermann_mauguin': 'Pmnb', 'hermann_mauguin_u': 'Pmnb', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pmnb', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z-1/2', '-x-1/2,y,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pmnb'}, {'hall': '-P 2c 2ab', 'hermann_mauguin': 'Pbnm', 'hermann_mauguin_u': 'Pbnm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pbnm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z-1/2'], 'universal_h_m': 'Pbnm'}, {'hall': '-P 2n 2ac', 'hermann_mauguin': 'Pcmn', 'hermann_mauguin_u': 'Pcmn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pcmn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y-1/2,z'], 'universal_h_m': 'Pcmn'}, {'hall': '-P 2n 2a', 'hermann_mauguin': 'Pmcn', 'hermann_mauguin_u': 'Pmcn', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z', 'x,-y-1/2,z-1/2'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pmcn', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x-1/2,y-1/2,-z-1/2', '-x-1/2,y,z', 'x,-y-1/2,z-1/2'], 'universal_h_m': 'Pmcn'}, {'hall': '-P 2c 2n', 'hermann_mauguin': 'Pnam', 'hermann_mauguin_u': 'Pnam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x-1/2,y-1/2,z-1/2', 'x-1/2,-y-1/2,z'], 'universal_h_m': 'Pnam'}, {'hall': '-C 2c 2', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Cmcm'}, {'hall': '-C 2c 2c', 'hermann_mauguin': 'Ccmm', 'hermann_mauguin_u': 'Ccmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Ccmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', '-x+1/2,y+1/2,z-1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccmm'}, {'hall': '-A 2a 2a', 'hermann_mauguin': 'Amma', 'hermann_mauguin_u': 'Amma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Amma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x-1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Amma'}, {'hall': '-A 2 2a', 'hermann_mauguin': 'Amam', 'hermann_mauguin_u': 'Amam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Amam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x-1/2,y+1/2,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Amam'}, {'hall': '-B 2 2b', 'hermann_mauguin': 'Bbmm', 'hermann_mauguin_u': 'Bbmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Bbmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'Bbmm'}, {'hall': '-B 2b 2', 'hermann_mauguin': 'Bmmb', 'hermann_mauguin_u': 'Bmmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Bmmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'Bmmb'}, {'hall': '-C 2ac 2', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x,y,z', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z-1/2', '-x+1/2,y+1/2,z', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'Cmce'}, {'hall': '-C 2ac 2ac', 'hermann_mauguin': 'Ccme', 'hermann_mauguin_u': 'Ccme', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Ccme', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z-1/2', '-x,y+1/2,z-1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ccme'}, {'hall': '-A 2ab 2ab', 'hermann_mauguin': 'Aema', 'hermann_mauguin_u': 'Aema', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Aema', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x-1/2,y-1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-x-1/2,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Aema'}, {'hall': '-A 2 2ab', 'hermann_mauguin': 'Aeam', 'hermann_mauguin_u': 'Aeam', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Aeam', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x-1/2,y,z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'Aeam'}, {'hall': '-B 2 2ab', 'hermann_mauguin': 'Bbem', 'hermann_mauguin_u': 'Bbem', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Bbem', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y-1/2,z+1/2', 'x,-y-1/2,z+1/2'], 'universal_h_m': 'Bbem'}, {'hall': '-B 2ab 2', 'hermann_mauguin': 'Bmeb', 'hermann_mauguin_u': 'Bmeb', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Bmeb', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y,z', 'x-1/2,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y-1/2,z+1/2'], 'universal_h_m': 'Bmeb'}, {'hall': '-C 2 2', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmmm'}, {'hall': '-A 2 2', 'hermann_mauguin': 'Ammm', 'hermann_mauguin_u': 'Ammm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Ammm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Ammm'}, {'hall': '-B 2 2', 'hermann_mauguin': 'Bmmm', 'hermann_mauguin_u': 'Bmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Bmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bmmm'}, {'hall': '-C 2 2c', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z-1/2', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Cccm'}, {'hall': '-A 2a 2', 'hermann_mauguin': 'Amaa', 'hermann_mauguin_u': 'Amaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Amaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Amaa'}, {'hall': '-B 2b 2b', 'hermann_mauguin': 'Bbmb', 'hermann_mauguin_u': 'Bbmb', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Bbmb', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Bbmb'}, {'hall': '-C 2a 2', 'hermann_mauguin': 'Cmma', 'hermann_mauguin_u': 'Cmma', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Cmma', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'Cmma'}, {'hall': '-C 2a 2a', 'hermann_mauguin': 'Cmmb', 'hermann_mauguin_u': 'Cmmb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Cmmb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Cmmb'}, {'hall': '-A 2b 2b', 'hermann_mauguin': 'Abmm', 'hermann_mauguin_u': 'Abmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Abmm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1,z+1/2', 'x,-y+1,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Abmm'}, {'hall': '-A 2 2b', 'hermann_mauguin': 'Acmm', 'hermann_mauguin_u': 'Acmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Acmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1,-z+1/2', '-x,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Acmm'}, {'hall': '-B 2 2a', 'hermann_mauguin': 'Bmcm', 'hermann_mauguin_u': 'Bmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Bmcm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1,-y,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bmcm'}, {'hall': '-B 2a 2', 'hermann_mauguin': 'Bmam', 'hermann_mauguin_u': 'Bmam', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 67, 'point_group': 'mmm', 'schoenflies': 'D2h^21', 'short_h_m': 'Bmam', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bmam'}, {'hall': ' C 2 2 -1ac', 'hermann_mauguin': 'Ccce', 'hermann_mauguin_u': 'Ccce', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Ccce', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1,-y+1/2,-z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Ccce:1'}, {'hall': '-C 2a 2ac', 'hermann_mauguin': 'Ccca', 'hermann_mauguin_u': 'Ccca', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Ccca', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z-1/2', 'x+1/2,-y+1/2,z-1/2'], 'universal_h_m': 'Ccca:2'}, {'hall': '-C 2a 2c', 'hermann_mauguin': 'Cccb', 'hermann_mauguin_u': 'Cccb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Cccb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z-1/2', 'x-1/2,-y,z-1/2', 'x+1/2,y+1/2,z', '-x+1,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z-1/2', 'x,-y+1/2,z-1/2'], 'universal_h_m': 'Cccb:2'}, {'hall': ' A 2 2 -1ab', 'hermann_mauguin': 'Aeaa', 'hermann_mauguin_u': 'Aeaa', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Aeaa', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x+1/2,-y+1,-z+1/2', 'x+1/2,y+1,-z+1/2', '-x+1/2,y+1,z+1/2', 'x+1/2,-y+1,z+1/2'], 'universal_h_m': 'Aeaa:1'}, {'hall': '-A 2a 2b', 'hermann_mauguin': 'Abaa', 'hermann_mauguin_u': 'Abaa', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Abaa', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y+1/2,-z+1/2', '-x,y,z+1/2', 'x-1/2,-y,z+1/2'], 'universal_h_m': 'Abaa:2'}, {'hall': '-A 2ab 2b', 'hermann_mauguin': 'Acaa', 'hermann_mauguin_u': 'Acaa', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Acaa', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x,-y+1,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-x,y,z+1/2', 'x-1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Acaa:2'}, {'hall': ' B 2 2 -1ab', 'hermann_mauguin': 'Bbeb', 'hermann_mauguin_u': 'Bbeb', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbeb', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1,-y+1/2,-z+1/2', 'x+1,y+1/2,-z+1/2', '-x+1,y+1/2,z+1/2', 'x+1,-y+1/2,z+1/2'], 'universal_h_m': 'Bbeb:1'}, {'hall': '-B 2ab 2b', 'hermann_mauguin': 'Bbcb', 'hermann_mauguin_u': 'Bbcb', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbcb', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y-1/2,-z+1/2', '-x+1/2,y-1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bbcb:2'}, {'hall': '-B 2b 2ab', 'hermann_mauguin': 'Bbab', 'hermann_mauguin_u': 'Bbab', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z'], 'number': 68, 'point_group': 'mmm', 'schoenflies': 'D2h^22', 'short_h_m': 'Bbab', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x-1/2,y-1/2,z', 'x-1/2,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y-1/2,-z+1/2', '-x,y-1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Bbab:2'}, {'hall': '-F 2 2', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmmm'}, {'hall': ' F 2 2 -1d', 'hermann_mauguin': 'Fddd', 'hermann_mauguin_u': 'Fddd', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4'], 'number': 70, 'point_group': 'mmm', 'schoenflies': 'D2h^24', 'short_h_m': 'Fddd', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x+1/4,-y+3/4,-z+3/4', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', 'x+1/4,-y+3/4,z+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+3/4,-y+1/4,-z+3/4', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', 'x+3/4,-y+1/4,z+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+3/4,-y+3/4,-z+1/4', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', 'x+3/4,-y+3/4,z+1/4'], 'universal_h_m': 'Fddd:1'}, {'hall': '-F 2uv 2vw', 'hermann_mauguin': 'Fddd', 'hermann_mauguin_u': 'Fddd', 'ncsym': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4'], 'number': 70, 'point_group': 'mmm', 'schoenflies': 'D2h^24', 'short_h_m': 'Fddd', 'symops': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', 'x,y+1/2,z+1/2', '-x+1/4,-y+3/4,z+1/2', 'x,-y+3/4,-z+3/4', '-x+1/4,y+1/2,-z+3/4', '-x,-y+1/2,-z+1/2', 'x-1/4,y+1/4,-z+1/2', '-x,y+1/4,z+1/4', 'x-1/4,-y+1/2,z+1/4', 'x+1/2,y,z+1/2', '-x+3/4,-y+1/4,z+1/2', 'x+1/2,-y+1/4,-z+3/4', '-x+3/4,y,-z+3/4', '-x+1/2,-y,-z+1/2', 'x+1/4,y-1/4,-z+1/2', '-x+1/2,y-1/4,z+1/4', 'x+1/4,-y,z+1/4', 'x+1/2,y+1/2,z', '-x+3/4,-y+3/4,z', 'x+1/2,-y+3/4,-z+1/4', '-x+3/4,y+1/2,-z+1/4', '-x+1/2,-y+1/2,-z', 'x+1/4,y+1/4,-z', '-x+1/2,y+1/4,z-1/4', 'x+1/4,-y+1/2,z-1/4'], 'universal_h_m': 'Fddd:2'}, {'hall': '-I 2 2', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm'}, {'hall': '-I 2 2c', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ibam'}, {'hall': '-I 2a 2', 'hermann_mauguin': 'Imcb', 'hermann_mauguin_u': 'Imcb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Imcb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Imcb'}, {'hall': '-I 2b 2b', 'hermann_mauguin': 'Icma', 'hermann_mauguin_u': 'Icma', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Icma', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y-1/2,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Icma'}, {'hall': '-I 2b 2c', 'hermann_mauguin': 'Ibca', 'hermann_mauguin_u': 'Ibca', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2'], 'number': 73, 'point_group': 'mmm', 'schoenflies': 'D2h^27', 'short_h_m': 'Ibca', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Ibca'}, {'hall': '-I 2a 2b', 'hermann_mauguin': 'Icab', 'hermann_mauguin_u': 'Icab', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z'], 'number': 73, 'point_group': 'mmm', 'schoenflies': 'D2h^27', 'short_h_m': 'Icab', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x,y-1/2,z', 'x-1/2,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Icab'}, {'hall': '-I 2b 2', 'hermann_mauguin': 'Imma', 'hermann_mauguin_u': 'Imma', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imma', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z', 'x,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Imma'}, {'hall': '-I 2a 2a', 'hermann_mauguin': 'Immb', 'hermann_mauguin_u': 'Immb', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Immb', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x-1/2,y,-z', '-x-1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immb'}, {'hall': '-I 2c 2c', 'hermann_mauguin': 'Ibmm', 'hermann_mauguin_u': 'Ibmm', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Ibmm', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z+1/2', '-x,y,-z', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z-1/2', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Ibmm'}, {'hall': '-I 2 2b', 'hermann_mauguin': 'Icmm', 'hermann_mauguin_u': 'Icmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Icmm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y,-z', '-x,y-1/2,z', 'x,-y-1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1,-z+1/2', '-x+1/2,y+1,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Icmm'}, {'hall': '-I 2 2a', 'hermann_mauguin': 'Imcm', 'hermann_mauguin_u': 'Imcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imcm', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y,-z', '-x-1/2,y,z', 'x-1/2,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1,-y+1/2,-z+1/2', '-x+1,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Imcm'}, {'hall': '-I 2c 2', 'hermann_mauguin': 'Imam', 'hermann_mauguin_u': 'Imam', 'ncsym': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2'], 'number': 74, 'point_group': 'mmm', 'schoenflies': 'D2h^28', 'short_h_m': 'Imam', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x,-y,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z-1/2', '-x,y,z', 'x,-y,z-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Imam'}, {'hall': ' P 4', 'hermann_mauguin': 'P4', 'hermann_mauguin_u': 'P4', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'number': 75, 'point_group': '4', 'schoenflies': 'C4^1', 'short_h_m': 'P4', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'universal_h_m': 'P4'}, {'hall': ' P 4w', 'hermann_mauguin': 'P41', 'hermann_mauguin_u': 'P4_1', 'ncsym': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4'], 'number': 76, 'point_group': '4', 'schoenflies': 'C4^2', 'short_h_m': 'P4_1', 'symops': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4'], 'universal_h_m': 'P41'}, {'hall': ' P 4c', 'hermann_mauguin': 'P42', 'hermann_mauguin_u': 'P4_2', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2'], 'number': 77, 'point_group': '4', 'schoenflies': 'C4^3', 'short_h_m': 'P4_2', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2'], 'universal_h_m': 'P42'}, {'hall': ' P 4cw', 'hermann_mauguin': 'P43', 'hermann_mauguin_u': 'P4_3', 'ncsym': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4'], 'number': 78, 'point_group': '4', 'schoenflies': 'C4^4', 'short_h_m': 'P4_3', 'symops': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4'], 'universal_h_m': 'P43'}, {'hall': ' I 4', 'hermann_mauguin': 'I4', 'hermann_mauguin_u': 'I4', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z'], 'number': 79, 'point_group': '4', 'schoenflies': 'C4^5', 'short_h_m': 'I4', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2'], 'universal_h_m': 'I4'}, {'hall': ' I 4bw', 'hermann_mauguin': 'I41', 'hermann_mauguin_u': 'I4_1', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4'], 'number': 80, 'point_group': '4', 'schoenflies': 'C4^6', 'short_h_m': 'I4_1', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4'], 'universal_h_m': 'I41'}, {'hall': ' P -4', 'hermann_mauguin': 'P-4', 'hermann_mauguin_u': 'P-4', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'number': 81, 'point_group': '-4', 'schoenflies': 'S4^1', 'short_h_m': 'P-4', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'universal_h_m': 'P-4'}, {'hall': ' I -4', 'hermann_mauguin': 'I-4', 'hermann_mauguin_u': 'I-4', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z'], 'number': 82, 'point_group': '-4', 'schoenflies': 'S4^2', 'short_h_m': 'I-4', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'I-4'}, {'hall': '-P 4', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'universal_h_m': 'P4/m'}, {'hall': '-P 4c', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2'], 'universal_h_m': 'P42/m'}, {'hall': ' P 4ab -1ab', 'hermann_mauguin': 'P4/n', 'hermann_mauguin_u': 'P4/n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'number': 85, 'point_group': '4/m', 'schoenflies': 'C4h^3', 'short_h_m': 'P4/n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'P4/n:1'}, {'hall': '-P 4a', 'hermann_mauguin': 'P4/n', 'hermann_mauguin_u': 'P4/n', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z'], 'number': 85, 'point_group': '4/m', 'schoenflies': 'C4h^3', 'short_h_m': 'P4/n', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z'], 'universal_h_m': 'P4/n:2'}, {'hall': ' P 4n -1n', 'hermann_mauguin': 'P42/n', 'hermann_mauguin_u': 'P4_2/n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 86, 'point_group': '4/m', 'schoenflies': 'C4h^4', 'short_h_m': 'P4_2/n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'universal_h_m': 'P42/n:1'}, {'hall': '-P 4bc', 'hermann_mauguin': 'P42/n', 'hermann_mauguin_u': 'P4_2/n', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2'], 'number': 86, 'point_group': '4/m', 'schoenflies': 'C4h^4', 'short_h_m': 'P4_2/n', 'symops': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2'], 'universal_h_m': 'P42/n:2'}, {'hall': '-I 4', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'I4/m'}, {'hall': ' I 4bw -1bw', 'hermann_mauguin': 'I41/a', 'hermann_mauguin_u': 'I4_1/a', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2'], 'number': 88, 'point_group': '4/m', 'schoenflies': 'C4h^6', 'short_h_m': 'I4_1/a', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z'], 'universal_h_m': 'I41/a:1'}, {'hall': '-I 4ad', 'hermann_mauguin': 'I41/a', 'hermann_mauguin_u': 'I4_1/a', 'ncsym': ['x,y,z', '-y+3/4,x+1/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+3/4', '-x,-y,-z', 'y-3/4,-x-1/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-3/4,x-3/4,-z-3/4'], 'number': 88, 'point_group': '4/m', 'schoenflies': 'C4h^6', 'short_h_m': 'I4_1/a', 'symops': ['x,y,z', '-y+3/4,x+1/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+3/4', '-x,-y,-z', 'y-3/4,-x-1/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-3/4,x-3/4,-z-3/4', 'x+1/2,y+1/2,z+1/2', '-y+5/4,x+3/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+5/4,-x+5/4,z+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y-1/4,-x+1/4,-z+1/4', 'x,y+1/2,-z', '-y-1/4,x-1/4,-z-1/4'], 'universal_h_m': 'I41/a:2'}, {'hall': ' P 4 2', 'hermann_mauguin': 'P422', 'hermann_mauguin_u': 'P422', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'number': 89, 'point_group': '422', 'schoenflies': 'D4^1', 'short_h_m': 'P422', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'universal_h_m': 'P422'}, {'hall': ' P 4ab 2ab', 'hermann_mauguin': 'P4212', 'hermann_mauguin_u': 'P42_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z'], 'number': 90, 'point_group': '422', 'schoenflies': 'D4^2', 'short_h_m': 'P42_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z'], 'universal_h_m': 'P4212'}, {'hall': ' P 4w 2c', 'hermann_mauguin': 'P4122', 'hermann_mauguin_u': 'P4_122', 'ncsym': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4', 'x,-y,-z+1/2', 'y,x,-z+3/4', '-x,y,-z', '-y,-x,-z+1/4'], 'number': 91, 'point_group': '422', 'schoenflies': 'D4^3', 'short_h_m': 'P4_122', 'symops': ['x,y,z', '-y,x,z+1/4', '-x,-y,z+1/2', 'y,-x,z+3/4', 'x,-y,-z+1/2', 'y,x,-z+3/4', '-x,y,-z', '-y,-x,-z+1/4'], 'universal_h_m': 'P4122'}, {'hall': ' P 4abw 2nw', 'hermann_mauguin': 'P41212', 'hermann_mauguin_u': 'P4_12_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+3/4', 'x+1/2,-y+1/2,-z+3/4', 'y,x,-z', '-x+1/2,y+1/2,-z+1/4', '-y,-x,-z+1/2'], 'number': 92, 'point_group': '422', 'schoenflies': 'D4^4', 'short_h_m': 'P4_12_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+3/4', 'x+1/2,-y+1/2,-z+3/4', 'y,x,-z', '-x+1/2,y+1/2,-z+1/4', '-y,-x,-z+1/2'], 'universal_h_m': 'P41212'}, {'hall': ' P 4c 2', 'hermann_mauguin': 'P4222', 'hermann_mauguin_u': 'P4_222', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2'], 'number': 93, 'point_group': '422', 'schoenflies': 'D4^5', 'short_h_m': 'P4_222', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2'], 'universal_h_m': 'P4222'}, {'hall': ' P 4n 2n', 'hermann_mauguin': 'P42212', 'hermann_mauguin_u': 'P4_22_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z'], 'number': 94, 'point_group': '422', 'schoenflies': 'D4^6', 'short_h_m': 'P4_22_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z'], 'universal_h_m': 'P42212'}, {'hall': ' P 4cw 2c', 'hermann_mauguin': 'P4322', 'hermann_mauguin_u': 'P4_322', 'ncsym': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4', 'x,-y,-z+1/2', 'y,x,-z+1/4', '-x,y,-z', '-y,-x,-z+3/4'], 'number': 95, 'point_group': '422', 'schoenflies': 'D4^7', 'short_h_m': 'P4_322', 'symops': ['x,y,z', '-y,x,z+3/4', '-x,-y,z+1/2', 'y,-x,z+1/4', 'x,-y,-z+1/2', 'y,x,-z+1/4', '-x,y,-z', '-y,-x,-z+3/4'], 'universal_h_m': 'P4322'}, {'hall': ' P 4nw 2abw', 'hermann_mauguin': 'P43212', 'hermann_mauguin_u': 'P4_32_12', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+3/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+1/4', 'x+1/2,-y+1/2,-z+1/4', 'y,x,-z', '-x+1/2,y+1/2,-z+3/4', '-y,-x,-z+1/2'], 'number': 96, 'point_group': '422', 'schoenflies': 'D4^8', 'short_h_m': 'P4_32_12', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+3/4', '-x,-y,z+1/2', 'y+1/2,-x+1/2,z+1/4', 'x+1/2,-y+1/2,-z+1/4', 'y,x,-z', '-x+1/2,y+1/2,-z+3/4', '-y,-x,-z+1/2'], 'universal_h_m': 'P43212'}, {'hall': ' I 4 2', 'hermann_mauguin': 'I422', 'hermann_mauguin_u': 'I422', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z'], 'number': 97, 'point_group': '422', 'schoenflies': 'D4^9', 'short_h_m': 'I422', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I422'}, {'hall': ' I 4bw 2bw', 'hermann_mauguin': 'I4122', 'hermann_mauguin_u': 'I4_122', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z'], 'number': 98, 'point_group': '422', 'schoenflies': 'D4^10', 'short_h_m': 'I4_122', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1/2,-y+1,-z+3/4', 'y+1,x+1,-z+1', '-x+1,y+1/2,-z+5/4', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I4122'}, {'hall': ' P 4 -2', 'hermann_mauguin': 'P4mm', 'hermann_mauguin_u': 'P4mm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 99, 'point_group': '4mm', 'schoenflies': 'C4v^1', 'short_h_m': 'P4mm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'universal_h_m': 'P4mm'}, {'hall': ' P 4 -2ab', 'hermann_mauguin': 'P4bm', 'hermann_mauguin_u': 'P4bm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 100, 'point_group': '4mm', 'schoenflies': 'C4v^2', 'short_h_m': 'P4bm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4bm'}, {'hall': ' P 4c -2c', 'hermann_mauguin': 'P42cm', 'hermann_mauguin_u': 'P4_2cm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 101, 'point_group': '4mm', 'schoenflies': 'C4v^3', 'short_h_m': 'P4_2cm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'universal_h_m': 'P42cm'}, {'hall': ' P 4n -2n', 'hermann_mauguin': 'P42nm', 'hermann_mauguin_u': 'P4_2nm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 102, 'point_group': '4mm', 'schoenflies': 'C4v^4', 'short_h_m': 'P4_2nm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'universal_h_m': 'P42nm'}, {'hall': ' P 4 -2c', 'hermann_mauguin': 'P4cc', 'hermann_mauguin_u': 'P4cc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 103, 'point_group': '4mm', 'schoenflies': 'C4v^5', 'short_h_m': 'P4cc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'P4cc'}, {'hall': ' P 4 -2n', 'hermann_mauguin': 'P4nc', 'hermann_mauguin_u': 'P4nc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 104, 'point_group': '4mm', 'schoenflies': 'C4v^6', 'short_h_m': 'P4nc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4nc'}, {'hall': ' P 4c -2', 'hermann_mauguin': 'P42mc', 'hermann_mauguin_u': 'P4_2mc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 105, 'point_group': '4mm', 'schoenflies': 'C4v^7', 'short_h_m': 'P4_2mc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'universal_h_m': 'P42mc'}, {'hall': ' P 4c -2ab', 'hermann_mauguin': 'P42bc', 'hermann_mauguin_u': 'P4_2bc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z+1/2'], 'number': 106, 'point_group': '4mm', 'schoenflies': 'C4v^8', 'short_h_m': 'P4_2bc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P42bc'}, {'hall': ' I 4 -2', 'hermann_mauguin': 'I4mm', 'hermann_mauguin_u': 'I4mm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 107, 'point_group': '4mm', 'schoenflies': 'C4v^9', 'short_h_m': 'I4mm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4mm'}, {'hall': ' I 4 -2c', 'hermann_mauguin': 'I4cm', 'hermann_mauguin_u': 'I4cm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 108, 'point_group': '4mm', 'schoenflies': 'C4v^10', 'short_h_m': 'I4cm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,z+1', '-y+1/2,-x+1/2,z+1', 'x+1/2,-y+1/2,z+1', 'y+1/2,x+1/2,z+1'], 'universal_h_m': 'I4cm'}, {'hall': ' I 4bw -2', 'hermann_mauguin': 'I41md', 'hermann_mauguin_u': 'I4_1md', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z', '-y,-x+1/2,z+1/4', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+3/4'], 'number': 109, 'point_group': '4mm', 'schoenflies': 'C4v^11', 'short_h_m': 'I4_1md', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z', '-y,-x+1/2,z+1/4', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+3/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1,z+3/4', 'x+1,-y+1,z+1', 'y+1,x+1/2,z+5/4'], 'universal_h_m': 'I41md'}, {'hall': ' I 4bw -2c', 'hermann_mauguin': 'I41cd', 'hermann_mauguin_u': 'I4_1cd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z+1/2', '-y,-x+1/2,z+3/4', 'x+1/2,-y+1/2,z', 'y+1/2,x,z+1/4'], 'number': 110, 'point_group': '4mm', 'schoenflies': 'C4v^12', 'short_h_m': 'I4_1cd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', '-x,y,z+1/2', '-y,-x+1/2,z+3/4', 'x+1/2,-y+1/2,z', 'y+1/2,x,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', '-x+1/2,y+1/2,z+1', '-y+1/2,-x+1,z+5/4', 'x+1,-y+1,z+1/2', 'y+1,x+1/2,z+3/4'], 'universal_h_m': 'I41cd'}, {'hall': ' P -4 2', 'hermann_mauguin': 'P-42m', 'hermann_mauguin_u': 'P-42m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'number': 111, 'point_group': '-42m', 'schoenflies': 'D2d^1', 'short_h_m': 'P-42m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'universal_h_m': 'P-42m'}, {'hall': ' P -4 2c', 'hermann_mauguin': 'P-42c', 'hermann_mauguin_u': 'P-42c', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z+1/2', '-y,-x,z+1/2', '-x,y,-z+1/2', 'y,x,z+1/2'], 'number': 112, 'point_group': '-42m', 'schoenflies': 'D2d^2', 'short_h_m': 'P-42c', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z+1/2', '-y,-x,z+1/2', '-x,y,-z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'P-42c'}, {'hall': ' P -4 2ab', 'hermann_mauguin': 'P-421m', 'hermann_mauguin_u': 'P-42_1m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z'], 'number': 113, 'point_group': '-42m', 'schoenflies': 'D2d^3', 'short_h_m': 'P-42_1m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P-421m'}, {'hall': ' P -4 2n', 'hermann_mauguin': 'P-421c', 'hermann_mauguin_u': 'P-42_1c', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 114, 'point_group': '-42m', 'schoenflies': 'D2d^4', 'short_h_m': 'P-42_1c', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P-421c'}, {'hall': ' P -4 -2', 'hermann_mauguin': 'P-4m2', 'hermann_mauguin_u': 'P-4m2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'number': 115, 'point_group': '-42m', 'schoenflies': 'D2d^5', 'short_h_m': 'P-4m2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'universal_h_m': 'P-4m2'}, {'hall': ' P -4 -2c', 'hermann_mauguin': 'P-4c2', 'hermann_mauguin_u': 'P-4c2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'number': 116, 'point_group': '-42m', 'schoenflies': 'D2d^6', 'short_h_m': 'P-4c2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'universal_h_m': 'P-4c2'}, {'hall': ' P -4 -2ab', 'hermann_mauguin': 'P-4b2', 'hermann_mauguin_u': 'P-4b2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z', 'y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,z', '-y+1/2,-x+1/2,-z'], 'number': 117, 'point_group': '-42m', 'schoenflies': 'D2d^7', 'short_h_m': 'P-4b2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z', 'y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,z', '-y+1/2,-x+1/2,-z'], 'universal_h_m': 'P-4b2'}, {'hall': ' P -4 -2n', 'hermann_mauguin': 'P-4n2', 'hermann_mauguin_u': 'P-4n2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'number': 118, 'point_group': '-42m', 'schoenflies': 'D2d^8', 'short_h_m': 'P-4n2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'P-4n2'}, {'hall': ' I -4 -2', 'hermann_mauguin': 'I-4m2', 'hermann_mauguin_u': 'I-4m2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z'], 'number': 119, 'point_group': '-42m', 'schoenflies': 'D2d^9', 'short_h_m': 'I-4m2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z', 'y,x,-z', 'x,-y,z', '-y,-x,-z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2'], 'universal_h_m': 'I-4m2'}, {'hall': ' I -4 -2c', 'hermann_mauguin': 'I-4c2', 'hermann_mauguin_u': 'I-4c2', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2'], 'number': 120, 'point_group': '-42m', 'schoenflies': 'D2d^10', 'short_h_m': 'I-4c2', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,y,z+1/2', 'y,x,-z+1/2', 'x,-y,z+1/2', '-y,-x,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1', 'y+1/2,x+1/2,-z+1', 'x+1/2,-y+1/2,z+1', '-y+1/2,-x+1/2,-z+1'], 'universal_h_m': 'I-4c2'}, {'hall': ' I -4 2', 'hermann_mauguin': 'I-42m', 'hermann_mauguin_u': 'I-42m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z'], 'number': 121, 'point_group': '-42m', 'schoenflies': 'D2d^11', 'short_h_m': 'I-42m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I-42m'}, {'hall': ' I -4 2bw', 'hermann_mauguin': 'I-42d', 'hermann_mauguin_u': 'I-42d', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y+1/2,-z+1/4', '-y+1/2,-x,z+3/4', '-x,y+1/2,-z+1/4', 'y+1/2,x,z+3/4'], 'number': 122, 'point_group': '-42m', 'schoenflies': 'D2d^12', 'short_h_m': 'I-42d', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y+1/2,-z+1/4', '-y+1/2,-x,z+3/4', '-x,y+1/2,-z+1/4', 'y+1/2,x,z+3/4', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1,-z+3/4', '-y+1,-x+1/2,z+5/4', '-x+1/2,y+1,-z+3/4', 'y+1,x+1/2,z+5/4'], 'universal_h_m': 'I-42d'}, {'hall': '-P 4 2', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'universal_h_m': 'P4/mmm'}, {'hall': '-P 4 2c', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'universal_h_m': 'P4/mcc'}, {'hall': ' P 4 2 -1ab', 'hermann_mauguin': 'P4/nbm', 'hermann_mauguin_u': 'P4/nbm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 125, 'point_group': '4/mmm', 'schoenflies': 'D4h^3', 'short_h_m': 'P4/nbm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4/nbm:1'}, {'hall': '-P 4a 2b', 'hermann_mauguin': 'P4/nbm', 'hermann_mauguin_u': 'P4/nbm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z', '-y,-x,z', 'x-1/2,-y,z', 'y-1/2,x-1/2,z'], 'number': 125, 'point_group': '4/mmm', 'schoenflies': 'D4h^3', 'short_h_m': 'P4/nbm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z', '-y,-x,z', 'x-1/2,-y,z', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P4/nbm:2'}, {'hall': ' P 4 2 -1n', 'hermann_mauguin': 'P4/nnc', 'hermann_mauguin_u': 'P4/nnc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 126, 'point_group': '4/mmm', 'schoenflies': 'D4h^4', 'short_h_m': 'P4/nnc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4/nnc:1'}, {'hall': '-P 4a 2bc', 'hermann_mauguin': 'P4/nnc', 'hermann_mauguin_u': 'P4/nnc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'number': 126, 'point_group': '4/mmm', 'schoenflies': 'D4h^4', 'short_h_m': 'P4/nnc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P4/nnc:2'}, {'hall': '-P 4 2ab', 'hermann_mauguin': 'P4/mbm', 'hermann_mauguin_u': 'P4/mbm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z'], 'number': 127, 'point_group': '4/mmm', 'schoenflies': 'D4h^5', 'short_h_m': 'P4/mbm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P4/mbm'}, {'hall': '-P 4 2n', 'hermann_mauguin': 'P4/mnc', 'hermann_mauguin_u': 'P4/mnc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'number': 128, 'point_group': '4/mmm', 'schoenflies': 'D4h^6', 'short_h_m': 'P4/mnc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x-1/2,y-1/2,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z-1/2', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P4/mnc'}, {'hall': ' P 4ab 2ab -1ab', 'hermann_mauguin': 'P4/nmm', 'hermann_mauguin_u': 'P4/nmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'number': 129, 'point_group': '4/mmm', 'schoenflies': 'D4h^7', 'short_h_m': 'P4/nmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P4/nmm:1'}, {'hall': '-P 4a 2a', 'hermann_mauguin': 'P4/nmm', 'hermann_mauguin_u': 'P4/nmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z', 'y,x,z'], 'number': 129, 'point_group': '4/mmm', 'schoenflies': 'D4h^7', 'short_h_m': 'P4/nmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z', 'y,x,z'], 'universal_h_m': 'P4/nmm:2'}, {'hall': ' P 4ab 2n -1ab', 'hermann_mauguin': 'P4/ncc', 'hermann_mauguin_u': 'P4/ncc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z-1/2', '-y+1/2,-x+1/2,z-1/2', 'x,-y,z-1/2', 'y+1/2,x+1/2,z-1/2'], 'number': 130, 'point_group': '4/mmm', 'schoenflies': 'D4h^8', 'short_h_m': 'P4/ncc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z-1/2', '-y+1/2,-x+1/2,z-1/2', 'x,-y,z-1/2', 'y+1/2,x+1/2,z-1/2'], 'universal_h_m': 'P4/ncc:1'}, {'hall': '-P 4a 2ac', 'hermann_mauguin': 'P4/ncc', 'hermann_mauguin_u': 'P4/ncc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z-1/2', 'y,x,z-1/2'], 'number': 130, 'point_group': '4/mmm', 'schoenflies': 'D4h^8', 'short_h_m': 'P4/ncc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z-1/2', 'y,x,z-1/2'], 'universal_h_m': 'P4/ncc:2'}, {'hall': '-P 4c 2', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z', '-y,-x,z-1/2', 'x,-y,z', 'y,x,z-1/2'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z', '-y,-x,z-1/2', 'x,-y,z', 'y,x,z-1/2'], 'universal_h_m': 'P42/mmc'}, {'hall': '-P 4c 2c', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z-1/2', '-y,-x,z', 'x,-y,z-1/2', 'y,x,z'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x,y,z-1/2', '-y,-x,z', 'x,-y,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/mcm'}, {'hall': ' P 4n 2c -1n', 'hermann_mauguin': 'P42/nbc', 'hermann_mauguin_u': 'P4_2/nbc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 133, 'point_group': '4/mmm', 'schoenflies': 'D4h^11', 'short_h_m': 'P4_2/nbc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'universal_h_m': 'P42/nbc:1'}, {'hall': '-P 4ac 2b', 'hermann_mauguin': 'P42/nbc', 'hermann_mauguin_u': 'P4_2/nbc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z', '-y,-x,z-1/2', 'x-1/2,-y,z', 'y-1/2,x-1/2,z-1/2'], 'number': 133, 'point_group': '4/mmm', 'schoenflies': 'D4h^11', 'short_h_m': 'P4_2/nbc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z', '-y,-x,z-1/2', 'x-1/2,-y,z', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P42/nbc:2'}, {'hall': ' P 4n 2 -1n', 'hermann_mauguin': 'P42/nnm', 'hermann_mauguin_u': 'P4_2/nnm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 134, 'point_group': '4/mmm', 'schoenflies': 'D4h^12', 'short_h_m': 'P4_2/nnm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'universal_h_m': 'P42/nnm:1'}, {'hall': '-P 4ac 2bc', 'hermann_mauguin': 'P42/nnm', 'hermann_mauguin_u': 'P4_2/nnm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z'], 'number': 134, 'point_group': '4/mmm', 'schoenflies': 'D4h^12', 'short_h_m': 'P4_2/nnm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z'], 'universal_h_m': 'P42/nnm:2'}, {'hall': '-P 4c 2ab', 'hermann_mauguin': 'P42/mbc', 'hermann_mauguin_u': 'P4_2/mbc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z-1/2'], 'number': 135, 'point_group': '4/mmm', 'schoenflies': 'D4h^13', 'short_h_m': 'P4_2/mbc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x,-z-1/2', 'x,y,-z', '-y,x,-z-1/2', '-x-1/2,y-1/2,z', '-y-1/2,-x-1/2,z-1/2', 'x-1/2,-y-1/2,z', 'y-1/2,x-1/2,z-1/2'], 'universal_h_m': 'P42/mbc'}, {'hall': '-P 4n 2n', 'hermann_mauguin': 'P42/mnm', 'hermann_mauguin_u': 'P4_2/mnm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y-1/2,z-1/2', 'y,x,z'], 'number': 136, 'point_group': '4/mmm', 'schoenflies': 'D4h^14', 'short_h_m': 'P4_2/mnm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x-1/2,y-1/2,z-1/2', '-y,-x,z', 'x-1/2,-y-1/2,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/mnm'}, {'hall': ' P 4n 2n -1n', 'hermann_mauguin': 'P42/nmc', 'hermann_mauguin_u': 'P4_2/nmc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 137, 'point_group': '4/mmm', 'schoenflies': 'D4h^15', 'short_h_m': 'P4_2/nmc', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P42/nmc:1'}, {'hall': '-P 4ac 2a', 'hermann_mauguin': 'P42/nmc', 'hermann_mauguin_u': 'P4_2/nmc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z', 'y,x,z-1/2'], 'number': 137, 'point_group': '4/mmm', 'schoenflies': 'D4h^15', 'short_h_m': 'P4_2/nmc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y-1/2,z', 'y,x,z-1/2'], 'universal_h_m': 'P42/nmc:2'}, {'hall': ' P 4n 2ab -1n', 'hermann_mauguin': 'P42/ncm', 'hermann_mauguin_u': 'P4_2/ncm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 138, 'point_group': '4/mmm', 'schoenflies': 'D4h^16', 'short_h_m': 'P4_2/ncm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y,z+1/2', 'y+1/2,x+1/2,z'], 'universal_h_m': 'P42/ncm:1'}, {'hall': '-P 4ac 2ac', 'hermann_mauguin': 'P42/ncm', 'hermann_mauguin_u': 'P4_2/ncm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z-1/2', 'y,x,z'], 'number': 138, 'point_group': '4/mmm', 'schoenflies': 'D4h^16', 'short_h_m': 'P4_2/ncm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y-1/2,-x,-z-1/2', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z-1/2', '-x-1/2,y,z-1/2', '-y-1/2,-x-1/2,z', 'x,-y-1/2,z-1/2', 'y,x,z'], 'universal_h_m': 'P42/ncm:2'}, {'hall': '-I 4 2', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4/mmm'}, {'hall': '-I 4 2c', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z-1/2', '-y,-x,z-1/2', 'x,-y,z-1/2', 'y,x,z-1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1', 'y+1/2,x+1/2,-z+1', '-x+1/2,y+1/2,-z+1', '-y+1/2,-x+1/2,-z+1', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm'}, {'hall': ' I 4bw 2bw -1bw', 'hermann_mauguin': 'I41/amd', 'hermann_mauguin_u': 'I4_1/amd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x,y,z', '-y-1/2,-x,z-1/4', 'x-1/2,-y+1/2,z-1/2', 'y,x+1/2,z+1/4'], 'number': 141, 'point_group': '4/mmm', 'schoenflies': 'D4h^19', 'short_h_m': 'I4_1/amd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+3/4', '-y,-x,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x,y,z', '-y-1/2,-x,z-1/4', 'x-1/2,-y+1/2,z-1/2', 'y,x+1/2,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1/2,-y+1,-z+3/4', 'y+1,x+1,-z+1', '-x+1,y+1/2,-z+5/4', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/4', 'x,-y+1,z', 'y+1/2,x+1,z+3/4'], 'universal_h_m': 'I41/amd:1'}, {'hall': '-I 4bd 2', 'hermann_mauguin': 'I41/amd', 'hermann_mauguin_u': 'I4_1/amd', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+3/4,-z+1/4', '-x+1/2,y,-z+1/2', '-y+1/4,-x+1/4,-z+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z', '-y-1/4,-x-3/4,z-1/4', 'x-1/2,-y,z-1/2', 'y-1/4,x-1/4,z-3/4'], 'number': 141, 'point_group': '4/mmm', 'schoenflies': 'D4h^19', 'short_h_m': 'I4_1/amd', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+3/4,-z+1/4', '-x+1/2,y,-z+1/2', '-y+1/4,-x+1/4,-z+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z', '-y-1/4,-x-3/4,z-1/4', 'x-1/2,-y,z-1/2', 'y-1/4,x-1/4,z-3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1/2', 'y+3/4,x+5/4,-z+3/4', '-x+1,y+1/2,-z+1', '-y+3/4,-x+3/4,-z+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z+1/2', '-y+1/4,-x-1/4,z+1/4', 'x,-y+1/2,z', 'y+1/4,x+1/4,z-1/4'], 'universal_h_m': 'I41/amd:2'}, {'hall': ' I 4bw 2aw -1bw', 'hermann_mauguin': 'I41/acd', 'hermann_mauguin_u': 'I4_1/acd', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,-y,-z+1/4', 'y,x,-z+1/2', '-x,y+1/2,-z+3/4', '-y+1/2,-x+1/2,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x-1/2,y+1/2,z', '-y,-x+1/2,z-1/4', 'x,-y,z-1/2', 'y-1/2,x,z+1/4'], 'number': 142, 'point_group': '4/mmm', 'schoenflies': 'D4h^20', 'short_h_m': 'I4_1/acd', 'symops': ['x,y,z', '-y,x+1/2,z+1/4', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x,z+3/4', 'x+1/2,-y,-z+1/4', 'y,x,-z+1/2', '-x,y+1/2,-z+3/4', '-y+1/2,-x+1/2,-z', '-x,-y+1/2,-z+1/4', 'y,-x,-z', 'x-1/2,y,-z-1/4', '-y-1/2,x+1/2,-z-1/2', '-x-1/2,y+1/2,z', '-y,-x+1/2,z-1/4', 'x,-y,z-1/2', 'y-1/2,x,z+1/4', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1,z+3/4', '-x+1,-y+1,z+1', 'y+1,-x+1/2,z+5/4', 'x+1,-y+1/2,-z+3/4', 'y+1/2,x+1/2,-z+1', '-x+1/2,y+1,-z+5/4', '-y+1,-x+1,-z+1/2', '-x+1/2,-y+1,-z+3/4', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/4', '-y,x+1,-z', '-x,y+1,z+1/2', '-y+1/2,-x+1,z+1/4', 'x+1/2,-y+1/2,z', 'y,x+1/2,z+3/4'], 'universal_h_m': 'I41/acd:1'}, {'hall': '-I 4bd 2c', 'hermann_mauguin': 'I41/acd', 'hermann_mauguin_u': 'I4_1/acd', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4'], 'number': 142, 'point_group': '4/mmm', 'schoenflies': 'D4h^20', 'short_h_m': 'I4_1/acd', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z', '-y+1/4,-x-1/4,z-1/4', 'x,-y+1/2,z+1/2', 'y+1/4,x+1/4,z+1/4'], 'universal_h_m': 'I41/acd:2'}, {'hall': ' P 3', 'hermann_mauguin': 'P3', 'hermann_mauguin_u': 'P3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'number': 143, 'point_group': '3', 'schoenflies': 'C3^1', 'short_h_m': 'P3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'universal_h_m': 'P3'}, {'hall': ' P 31', 'hermann_mauguin': 'P31', 'hermann_mauguin_u': 'P3_1', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3'], 'number': 144, 'point_group': '3', 'schoenflies': 'C3^2', 'short_h_m': 'P3_1', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3'], 'universal_h_m': 'P31'}, {'hall': ' P 32', 'hermann_mauguin': 'P32', 'hermann_mauguin_u': 'P3_2', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3'], 'number': 145, 'point_group': '3', 'schoenflies': 'C3^3', 'short_h_m': 'P3_2', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3'], 'universal_h_m': 'P32'}, {'hall': ' R 3', 'hermann_mauguin': 'R3', 'hermann_mauguin_u': 'R3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z'], 'number': 146, 'point_group': '3', 'schoenflies': 'C3^4', 'short_h_m': 'R3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3'], 'universal_h_m': 'R3:H'}, {'hall': ' P 3*', 'hermann_mauguin': 'R3', 'hermann_mauguin_u': 'R3', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x'], 'number': 146, 'point_group': '3', 'schoenflies': 'C3^4', 'short_h_m': 'R3', 'symops': ['x,y,z', 'z,x,y', 'y,z,x'], 'universal_h_m': 'R3:R'}, {'hall': '-P 3', 'hermann_mauguin': 'P-3', 'hermann_mauguin_u': 'P-3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'number': 147, 'point_group': '-3', 'schoenflies': 'C3i^1', 'short_h_m': 'P-3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'universal_h_m': 'P-3'}, {'hall': '-R 3', 'hermann_mauguin': 'R-3', 'hermann_mauguin_u': 'R-3', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z'], 'number': 148, 'point_group': '-3', 'schoenflies': 'C3i^2', 'short_h_m': 'R-3', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3'], 'universal_h_m': 'R-3:H'}, {'hall': '-P 3*', 'hermann_mauguin': 'R-3', 'hermann_mauguin_u': 'R-3', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x'], 'number': 148, 'point_group': '-3', 'schoenflies': 'C3i^2', 'short_h_m': 'R-3', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x'], 'universal_h_m': 'R-3:R'}, {'hall': ' P 3 2', 'hermann_mauguin': 'P312', 'hermann_mauguin_u': 'P312', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z'], 'number': 149, 'point_group': '32', 'schoenflies': 'D3^1', 'short_h_m': 'P312', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z'], 'universal_h_m': 'P312'}, {'hall': ' P 3 2"', 'hermann_mauguin': 'P321', 'hermann_mauguin_u': 'P321', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'number': 150, 'point_group': '32', 'schoenflies': 'D3^2', 'short_h_m': 'P321', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'universal_h_m': 'P321'}, {'hall': ' P 31 2 (0 0 4)', 'hermann_mauguin': 'P3112', 'hermann_mauguin_u': 'P3_112', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', '-y,-x,-z+2/3', 'x,x-y,-z', '-x+y,y,-z+1/3'], 'number': 151, 'point_group': '32', 'schoenflies': 'D3^3', 'short_h_m': 'P3_112', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', '-y,-x,-z+2/3', 'x,x-y,-z', '-x+y,y,-z+1/3'], 'universal_h_m': 'P3112'}, {'hall': ' P 31 2"', 'hermann_mauguin': 'P3121', 'hermann_mauguin_u': 'P3_121', 'ncsym': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', 'y,x,-z', '-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3'], 'number': 152, 'point_group': '32', 'schoenflies': 'D3^4', 'short_h_m': 'P3_121', 'symops': ['x,y,z', '-y,x-y,z+1/3', '-x+y,-x,z+2/3', 'y,x,-z', '-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3'], 'universal_h_m': 'P3121'}, {'hall': ' P 32 2 (0 0 2)', 'hermann_mauguin': 'P3212', 'hermann_mauguin_u': 'P3_212', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', '-y,-x,-z+1/3', 'x,x-y,-z', '-x+y,y,-z+2/3'], 'number': 153, 'point_group': '32', 'schoenflies': 'D3^5', 'short_h_m': 'P3_212', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', '-y,-x,-z+1/3', 'x,x-y,-z', '-x+y,y,-z+2/3'], 'universal_h_m': 'P3212'}, {'hall': ' P 32 2"', 'hermann_mauguin': 'P3221', 'hermann_mauguin_u': 'P3_221', 'ncsym': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', 'y,x,-z', '-x,-x+y,-z+2/3', 'x-y,-y,-z+1/3'], 'number': 154, 'point_group': '32', 'schoenflies': 'D3^6', 'short_h_m': 'P3_221', 'symops': ['x,y,z', '-y,x-y,z+2/3', '-x+y,-x,z+1/3', 'y,x,-z', '-x,-x+y,-z+2/3', 'x-y,-y,-z+1/3'], 'universal_h_m': 'P3221'}, {'hall': ' R 3 2"', 'hermann_mauguin': 'R32', 'hermann_mauguin_u': 'R32', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z'], 'number': 155, 'point_group': '32', 'schoenflies': 'D3^7', 'short_h_m': 'R32', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+1/3', '-x+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,-y+1/3,-z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+2/3', '-x+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,-y+2/3,-z+2/3'], 'universal_h_m': 'R32:H'}, {'hall': ' P 3* 2', 'hermann_mauguin': 'R32', 'hermann_mauguin_u': 'R32', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y'], 'number': 155, 'point_group': '32', 'schoenflies': 'D3^7', 'short_h_m': 'R32', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y'], 'universal_h_m': 'R32:R'}, {'hall': ' P 3 -2"', 'hermann_mauguin': 'P3m1', 'hermann_mauguin_u': 'P3m1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 156, 'point_group': '3m', 'schoenflies': 'C3v^1', 'short_h_m': 'P3m1', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'universal_h_m': 'P3m1'}, {'hall': ' P 3 -2', 'hermann_mauguin': 'P31m', 'hermann_mauguin_u': 'P31m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'number': 157, 'point_group': '3m', 'schoenflies': 'C3v^2', 'short_h_m': 'P31m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'universal_h_m': 'P31m'}, {'hall': ' P 3 -2"c', 'hermann_mauguin': 'P3c1', 'hermann_mauguin_u': 'P3c1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'number': 158, 'point_group': '3m', 'schoenflies': 'C3v^3', 'short_h_m': 'P3c1', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'universal_h_m': 'P3c1'}, {'hall': ' P 3 -2c', 'hermann_mauguin': 'P31c', 'hermann_mauguin_u': 'P31c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z+1/2', '-x,-x+y,z+1/2', 'x-y,-y,z+1/2'], 'number': 159, 'point_group': '3m', 'schoenflies': 'C3v^4', 'short_h_m': 'P31c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z+1/2', '-x,-x+y,z+1/2', 'x-y,-y,z+1/2'], 'universal_h_m': 'P31c'}, {'hall': ' R 3 -2"', 'hermann_mauguin': 'R3m', 'hermann_mauguin_u': 'R3m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 160, 'point_group': '3m', 'schoenflies': 'C3v^5', 'short_h_m': 'R3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-y+2/3,-x+1/3,z+1/3', 'x+2/3,x-y+1/3,z+1/3', '-x+y+2/3,y+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-y+1/3,-x+2/3,z+2/3', 'x+1/3,x-y+2/3,z+2/3', '-x+y+1/3,y+2/3,z+2/3'], 'universal_h_m': 'R3m:H'}, {'hall': ' P 3* -2', 'hermann_mauguin': 'R3m', 'hermann_mauguin_u': 'R3m', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', 'y,x,z', 'z,y,x', 'x,z,y'], 'number': 160, 'point_group': '3m', 'schoenflies': 'C3v^5', 'short_h_m': 'R3m', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', 'y,x,z', 'z,y,x', 'x,z,y'], 'universal_h_m': 'R3m:R'}, {'hall': ' R 3 -2"c', 'hermann_mauguin': 'R3c', 'hermann_mauguin_u': 'R3c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2'], 'number': 161, 'point_group': '3m', 'schoenflies': 'C3v^6', 'short_h_m': 'R3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,z+1/2', 'x,x-y,z+1/2', '-x+y,y,z+1/2', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', '-y+2/3,-x+1/3,z+5/6', 'x+2/3,x-y+1/3,z+5/6', '-x+y+2/3,y+1/3,z+5/6', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', '-y+1/3,-x+2/3,z+7/6', 'x+1/3,x-y+2/3,z+7/6', '-x+y+1/3,y+2/3,z+7/6'], 'universal_h_m': 'R3c:H'}, {'hall': ' P 3* -2n', 'hermann_mauguin': 'R3c', 'hermann_mauguin_u': 'R3c', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', 'y+1/2,x+1/2,z+1/2', 'z+1/2,y+1/2,x+1/2', 'x+1/2,z+1/2,y+1/2'], 'number': 161, 'point_group': '3m', 'schoenflies': 'C3v^6', 'short_h_m': 'R3c', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', 'y+1/2,x+1/2,z+1/2', 'z+1/2,y+1/2,x+1/2', 'x+1/2,z+1/2,y+1/2'], 'universal_h_m': 'R3c:R'}, {'hall': '-P 3 2', 'hermann_mauguin': 'P-31m', 'hermann_mauguin_u': 'P-31m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'number': 162, 'point_group': '-3m', 'schoenflies': 'D3d^1', 'short_h_m': 'P-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', 'x,x-y,-z', '-x+y,y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z', '-x,-x+y,z', 'x-y,-y,z'], 'universal_h_m': 'P-31m'}, {'hall': '-P 3 2c', 'hermann_mauguin': 'P-31c', 'hermann_mauguin_u': 'P-31c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z+1/2', 'x,x-y,-z+1/2', '-x+y,y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z-1/2', '-x,-x+y,z-1/2', 'x-y,-y,z-1/2'], 'number': 163, 'point_group': '-3m', 'schoenflies': 'D3d^2', 'short_h_m': 'P-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z+1/2', 'x,x-y,-z+1/2', '-x+y,y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z-1/2', '-x,-x+y,z-1/2', 'x-y,-y,z-1/2'], 'universal_h_m': 'P-31c'}, {'hall': '-P 3 2"', 'hermann_mauguin': 'P-3m1', 'hermann_mauguin_u': 'P-3m1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 164, 'point_group': '-3m', 'schoenflies': 'D3d^3', 'short_h_m': 'P-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'universal_h_m': 'P-3m1'}, {'hall': '-P 3 2"c', 'hermann_mauguin': 'P-3c1', 'hermann_mauguin_u': 'P-3c1', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'number': 165, 'point_group': '-3m', 'schoenflies': 'D3d^4', 'short_h_m': 'P-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'universal_h_m': 'P-3c1'}, {'hall': '-R 3 2"', 'hermann_mauguin': 'R-3m', 'hermann_mauguin_u': 'R-3m', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z'], 'number': 166, 'point_group': '-3m', 'schoenflies': 'D3d^5', 'short_h_m': 'R-3m', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', '-x,-x+y,-z', 'x-y,-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', 'x,x-y,z', '-x+y,y,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+1/3', '-x+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,-y+1/3,-z+1/3', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', '-y+2/3,-x+1/3,z+1/3', 'x+2/3,x-y+1/3,z+1/3', '-x+y+2/3,y+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+2/3', '-x+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,-y+2/3,-z+2/3', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3', '-y+1/3,-x+2/3,z+2/3', 'x+1/3,x-y+2/3,z+2/3', '-x+y+1/3,y+2/3,z+2/3'], 'universal_h_m': 'R-3m:H'}, {'hall': '-P 3* 2', 'hermann_mauguin': 'R-3m', 'hermann_mauguin_u': 'R-3m', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,x,z', 'z,y,x', 'x,z,y'], 'number': 166, 'point_group': '-3m', 'schoenflies': 'D3d^5', 'short_h_m': 'R-3m', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y,-x,-z', '-z,-y,-x', '-x,-z,-y', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,x,z', 'z,y,x', 'x,z,y'], 'universal_h_m': 'R-3m:R'}, {'hall': '-R 3 2"c', 'hermann_mauguin': 'R-3c', 'hermann_mauguin_u': 'R-3c', 'ncsym': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2'], 'number': 167, 'point_group': '-3m', 'schoenflies': 'D3d^6', 'short_h_m': 'R-3c', 'symops': ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z+1/2', '-x,-x+y,-z+1/2', 'x-y,-y,-z+1/2', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z-1/2', 'x,x-y,z-1/2', '-x+y,y,z-1/2', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+5/6', '-x+2/3,-x+y+1/3,-z+5/6', 'x-y+2/3,-y+1/3,-z+5/6', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', '-y+2/3,-x+1/3,z-1/6', 'x+2/3,x-y+1/3,z-1/6', '-x+y+2/3,y+1/3,z-1/6', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+7/6', '-x+1/3,-x+y+2/3,-z+7/6', 'x-y+1/3,-y+2/3,-z+7/6', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3', '-y+1/3,-x+2/3,z+1/6', 'x+1/3,x-y+2/3,z+1/6', '-x+y+1/3,y+2/3,z+1/6'], 'universal_h_m': 'R-3c:H'}, {'hall': '-P 3* 2n', 'hermann_mauguin': 'R-3c', 'hermann_mauguin_u': 'R-3c', 'ncsym': ['x,y,z', 'z,x,y', 'y,z,x', '-y+1/2,-x+1/2,-z+1/2', '-z+1/2,-y+1/2,-x+1/2', '-x+1/2,-z+1/2,-y+1/2', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y-1/2,x-1/2,z-1/2', 'z-1/2,y-1/2,x-1/2', 'x-1/2,z-1/2,y-1/2'], 'number': 167, 'point_group': '-3m', 'schoenflies': 'D3d^6', 'short_h_m': 'R-3c', 'symops': ['x,y,z', 'z,x,y', 'y,z,x', '-y+1/2,-x+1/2,-z+1/2', '-z+1/2,-y+1/2,-x+1/2', '-x+1/2,-z+1/2,-y+1/2', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y-1/2,x-1/2,z-1/2', 'z-1/2,y-1/2,x-1/2', 'x-1/2,z-1/2,y-1/2'], 'universal_h_m': 'R-3c:R'}, {'hall': ' P 6', 'hermann_mauguin': 'P6', 'hermann_mauguin_u': 'P6', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z'], 'number': 168, 'point_group': '6', 'schoenflies': 'C6^1', 'short_h_m': 'P6', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z'], 'universal_h_m': 'P6'}, {'hall': ' P 61', 'hermann_mauguin': 'P61', 'hermann_mauguin_u': 'P6_1', 'ncsym': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6'], 'number': 169, 'point_group': '6', 'schoenflies': 'C6^2', 'short_h_m': 'P6_1', 'symops': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6'], 'universal_h_m': 'P61'}, {'hall': ' P 65', 'hermann_mauguin': 'P65', 'hermann_mauguin_u': 'P6_5', 'ncsym': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6'], 'number': 170, 'point_group': '6', 'schoenflies': 'C6^3', 'short_h_m': 'P6_5', 'symops': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6'], 'universal_h_m': 'P65'}, {'hall': ' P 62', 'hermann_mauguin': 'P62', 'hermann_mauguin_u': 'P6_2', 'ncsym': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3'], 'number': 171, 'point_group': '6', 'schoenflies': 'C6^4', 'short_h_m': 'P6_2', 'symops': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3'], 'universal_h_m': 'P62'}, {'hall': ' P 64', 'hermann_mauguin': 'P64', 'hermann_mauguin_u': 'P6_4', 'ncsym': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3'], 'number': 172, 'point_group': '6', 'schoenflies': 'C6^5', 'short_h_m': 'P6_4', 'symops': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3'], 'universal_h_m': 'P64'}, {'hall': ' P 6c', 'hermann_mauguin': 'P63', 'hermann_mauguin_u': 'P6_3', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2'], 'number': 173, 'point_group': '6', 'schoenflies': 'C6^6', 'short_h_m': 'P6_3', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2'], 'universal_h_m': 'P63'}, {'hall': ' P -6', 'hermann_mauguin': 'P-6', 'hermann_mauguin_u': 'P-6', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z'], 'number': 174, 'point_group': '-6', 'schoenflies': 'C3h^1', 'short_h_m': 'P-6', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z'], 'universal_h_m': 'P-6'}, {'hall': '-P 6', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'universal_h_m': 'P6/m'}, {'hall': '-P 6c', 'hermann_mauguin': 'P63/m', 'hermann_mauguin_u': 'P6_3/m', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2'], 'number': 176, 'point_group': '6/m', 'schoenflies': 'C6h^2', 'short_h_m': 'P6_3/m', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2'], 'universal_h_m': 'P63/m'}, {'hall': ' P 6 2', 'hermann_mauguin': 'P622', 'hermann_mauguin_u': 'P622', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z'], 'number': 177, 'point_group': '622', 'schoenflies': 'D6^1', 'short_h_m': 'P622', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z'], 'universal_h_m': 'P622'}, {'hall': ' P 61 2 (0 0 5)', 'hermann_mauguin': 'P6122', 'hermann_mauguin_u': 'P6_122', 'ncsym': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6', '-y,-x,-z+5/6', 'x-y,-y,-z', 'x,x-y,-z+1/6', 'y,x,-z+1/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+2/3'], 'number': 178, 'point_group': '622', 'schoenflies': 'D6^2', 'short_h_m': 'P6_122', 'symops': ['x,y,z', 'x-y,x,z+1/6', '-y,x-y,z+1/3', '-x,-y,z+1/2', '-x+y,-x,z+2/3', 'y,-x+y,z+5/6', '-y,-x,-z+5/6', 'x-y,-y,-z', 'x,x-y,-z+1/6', 'y,x,-z+1/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+2/3'], 'universal_h_m': 'P6122'}, {'hall': ' P 65 2 (0 0 1)', 'hermann_mauguin': 'P6522', 'hermann_mauguin_u': 'P6_522', 'ncsym': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6', '-y,-x,-z+1/6', 'x-y,-y,-z', 'x,x-y,-z+5/6', 'y,x,-z+2/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/3'], 'number': 179, 'point_group': '622', 'schoenflies': 'D6^3', 'short_h_m': 'P6_522', 'symops': ['x,y,z', 'x-y,x,z+5/6', '-y,x-y,z+2/3', '-x,-y,z+1/2', '-x+y,-x,z+1/3', 'y,-x+y,z+1/6', '-y,-x,-z+1/6', 'x-y,-y,-z', 'x,x-y,-z+5/6', 'y,x,-z+2/3', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/3'], 'universal_h_m': 'P6522'}, {'hall': ' P 62 2 (0 0 4)', 'hermann_mauguin': 'P6222', 'hermann_mauguin_u': 'P6_222', 'ncsym': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3', '-y,-x,-z+2/3', 'x-y,-y,-z', 'x,x-y,-z+1/3', 'y,x,-z+2/3', '-x+y,y,-z', '-x,-x+y,-z+1/3'], 'number': 180, 'point_group': '622', 'schoenflies': 'D6^4', 'short_h_m': 'P6_222', 'symops': ['x,y,z', 'x-y,x,z+1/3', '-y,x-y,z+2/3', '-x,-y,z', '-x+y,-x,z+1/3', 'y,-x+y,z+2/3', '-y,-x,-z+2/3', 'x-y,-y,-z', 'x,x-y,-z+1/3', 'y,x,-z+2/3', '-x+y,y,-z', '-x,-x+y,-z+1/3'], 'universal_h_m': 'P6222'}, {'hall': ' P 64 2 (0 0 2)', 'hermann_mauguin': 'P6422', 'hermann_mauguin_u': 'P6_422', 'ncsym': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3', '-y,-x,-z+1/3', 'x-y,-y,-z', 'x,x-y,-z+2/3', 'y,x,-z+1/3', '-x+y,y,-z', '-x,-x+y,-z+2/3'], 'number': 181, 'point_group': '622', 'schoenflies': 'D6^5', 'short_h_m': 'P6_422', 'symops': ['x,y,z', 'x-y,x,z+2/3', '-y,x-y,z+1/3', '-x,-y,z', '-x+y,-x,z+2/3', 'y,-x+y,z+1/3', '-y,-x,-z+1/3', 'x-y,-y,-z', 'x,x-y,-z+2/3', 'y,x,-z+1/3', '-x+y,y,-z', '-x,-x+y,-z+2/3'], 'universal_h_m': 'P6422'}, {'hall': ' P 6c 2c', 'hermann_mauguin': 'P6322', 'hermann_mauguin_u': 'P6_322', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z'], 'number': 182, 'point_group': '622', 'schoenflies': 'D6^6', 'short_h_m': 'P6_322', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z'], 'universal_h_m': 'P6322'}, {'hall': ' P 6 -2', 'hermann_mauguin': 'P6mm', 'hermann_mauguin_u': 'P6mm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 183, 'point_group': '6mm', 'schoenflies': 'C6v^1', 'short_h_m': 'P6mm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'universal_h_m': 'P6mm'}, {'hall': ' P 6 -2c', 'hermann_mauguin': 'P6cc', 'hermann_mauguin_u': 'P6cc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'number': 184, 'point_group': '6mm', 'schoenflies': 'C6v^2', 'short_h_m': 'P6cc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'universal_h_m': 'P6cc'}, {'hall': ' P 6c -2', 'hermann_mauguin': 'P63cm', 'hermann_mauguin_u': 'P6_3cm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'number': 185, 'point_group': '6mm', 'schoenflies': 'C6v^3', 'short_h_m': 'P6_3cm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'universal_h_m': 'P63cm'}, {'hall': ' P 6c -2c', 'hermann_mauguin': 'P63mc', 'hermann_mauguin_u': 'P6_3mc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'number': 186, 'point_group': '6mm', 'schoenflies': 'C6v^4', 'short_h_m': 'P6_3mc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'universal_h_m': 'P63mc'}, {'hall': ' P -6 2', 'hermann_mauguin': 'P-6m2', 'hermann_mauguin_u': 'P-6m2', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', '-y,-x,-z', '-x+y,y,z', 'x,x-y,-z', '-y,-x,z', '-x+y,y,-z', 'x,x-y,z'], 'number': 187, 'point_group': '-6m2', 'schoenflies': 'D3h^1', 'short_h_m': 'P-6m2', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', '-y,-x,-z', '-x+y,y,z', 'x,x-y,-z', '-y,-x,z', '-x+y,y,-z', 'x,x-y,z'], 'universal_h_m': 'P-6m2'}, {'hall': ' P -6c 2', 'hermann_mauguin': 'P-6c2', 'hermann_mauguin_u': 'P-6c2', 'ncsym': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', '-y,-x,-z', '-x+y,y,z+1/2', 'x,x-y,-z', '-y,-x,z+1/2', '-x+y,y,-z', 'x,x-y,z+1/2'], 'number': 188, 'point_group': '-6m2', 'schoenflies': 'D3h^2', 'short_h_m': 'P-6c2', 'symops': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', '-y,-x,-z', '-x+y,y,z+1/2', 'x,x-y,-z', '-y,-x,z+1/2', '-x+y,y,-z', 'x,x-y,z+1/2'], 'universal_h_m': 'P-6c2'}, {'hall': ' P -6 -2', 'hermann_mauguin': 'P-62m', 'hermann_mauguin_u': 'P-62m', 'ncsym': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', 'y,x,z', 'x-y,-y,-z', '-x,-x+y,z', 'y,x,-z', 'x-y,-y,z', '-x,-x+y,-z'], 'number': 189, 'point_group': '-6m2', 'schoenflies': 'D3h^3', 'short_h_m': 'P-62m', 'symops': ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', 'y,x,z', 'x-y,-y,-z', '-x,-x+y,z', 'y,x,-z', 'x-y,-y,z', '-x,-x+y,-z'], 'universal_h_m': 'P-62m'}, {'hall': ' P -6c -2c', 'hermann_mauguin': 'P-62c', 'hermann_mauguin_u': 'P-62c', 'ncsym': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', 'y,x,z+1/2', 'x-y,-y,-z', '-x,-x+y,z+1/2', 'y,x,-z', 'x-y,-y,z+1/2', '-x,-x+y,-z'], 'number': 190, 'point_group': '-6m2', 'schoenflies': 'D3h^4', 'short_h_m': 'P-62c', 'symops': ['x,y,z', '-x+y,-x,-z+1/2', '-y,x-y,z', 'x,y,-z+1/2', '-x+y,-x,z', '-y,x-y,-z+1/2', 'y,x,z+1/2', 'x-y,-y,-z', '-x,-x+y,z+1/2', 'y,x,-z', 'x-y,-y,z+1/2', '-x,-x+y,-z'], 'universal_h_m': 'P-62c'}, {'hall': '-P 6 2', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'universal_h_m': 'P6/mmm'}, {'hall': '-P 6 2c', 'hermann_mauguin': 'P6/mcc', 'hermann_mauguin_u': 'P6/mcc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z-1/2', '-x+y,y,z-1/2', '-x,-x+y,z-1/2', '-y,-x,z-1/2', 'x-y,-y,z-1/2', 'x,x-y,z-1/2'], 'number': 192, 'point_group': '6/mmm', 'schoenflies': 'D6h^2', 'short_h_m': 'P6/mcc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z-1/2', '-x+y,y,z-1/2', '-x,-x+y,z-1/2', '-y,-x,z-1/2', 'x-y,-y,z-1/2', 'x,x-y,z-1/2'], 'universal_h_m': 'P6/mcc'}, {'hall': '-P 6c 2', 'hermann_mauguin': 'P63/mcm', 'hermann_mauguin_u': 'P6_3/mcm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z', '-x+y,y,z-1/2', '-x,-x+y,z', '-y,-x,z-1/2', 'x-y,-y,z', 'x,x-y,z-1/2'], 'number': 193, 'point_group': '6/mmm', 'schoenflies': 'D6h^3', 'short_h_m': 'P6_3/mcm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z', '-x+y,y,z-1/2', '-x,-x+y,z', '-y,-x,z-1/2', 'x-y,-y,z', 'x,x-y,z-1/2'], 'universal_h_m': 'P63/mcm'}, {'hall': '-P 6c 2c', 'hermann_mauguin': 'P63/mmc', 'hermann_mauguin_u': 'P6_3/mmc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z-1/2', '-x+y,y,z', '-x,-x+y,z-1/2', '-y,-x,z', 'x-y,-y,z-1/2', 'x,x-y,z'], 'number': 194, 'point_group': '6/mmm', 'schoenflies': 'D6h^4', 'short_h_m': 'P6_3/mmc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z-1/2', 'y,-x+y,-z', 'x,y,-z-1/2', 'x-y,x,-z', '-y,x-y,-z-1/2', 'y,x,z-1/2', '-x+y,y,z', '-x,-x+y,z-1/2', '-y,-x,z', 'x-y,-y,z-1/2', 'x,x-y,z'], 'universal_h_m': 'P63/mmc'}, {'hall': ' P 2 2 3', 'hermann_mauguin': 'P23', 'hermann_mauguin_u': 'P23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 195, 'point_group': '23', 'schoenflies': 'T^1', 'short_h_m': 'P23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'universal_h_m': 'P23'}, {'hall': ' F 2 2 3', 'hermann_mauguin': 'F23', 'hermann_mauguin_u': 'F23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 196, 'point_group': '23', 'schoenflies': 'T^2', 'short_h_m': 'F23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x'], 'universal_h_m': 'F23'}, {'hall': ' I 2 2 3', 'hermann_mauguin': 'I23', 'hermann_mauguin_u': 'I23', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x'], 'number': 197, 'point_group': '23', 'schoenflies': 'T^3', 'short_h_m': 'I23', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2'], 'universal_h_m': 'I23'}, {'hall': ' P 2ac 2ab 3', 'hermann_mauguin': 'P213', 'hermann_mauguin_u': 'P2_13', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'number': 198, 'point_group': '23', 'schoenflies': 'T^4', 'short_h_m': 'P2_13', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'universal_h_m': 'P213'}, {'hall': ' I 2b 2c 3', 'hermann_mauguin': 'I213', 'hermann_mauguin_u': 'I2_13', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2'], 'number': 199, 'point_group': '23', 'schoenflies': 'T^5', 'short_h_m': 'I2_13', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'z+1/2,-x+1/2,-y+1', '-z+1/2,x+1,-y+1', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-y+1/2,z+1,-x+1', '-y+1,-z+1/2,x+1'], 'universal_h_m': 'I213'}, {'hall': '-P 2 2 3', 'hermann_mauguin': 'Pm-3', 'hermann_mauguin_u': 'Pm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 200, 'point_group': 'm-3', 'schoenflies': 'Th^1', 'short_h_m': 'Pm-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'universal_h_m': 'Pm-3'}, {'hall': ' P 2 2 3 -1n', 'hermann_mauguin': 'Pn-3', 'hermann_mauguin_u': 'Pn-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'number': 201, 'point_group': 'm-3', 'schoenflies': 'Th^2', 'short_h_m': 'Pn-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Pn-3:1'}, {'hall': '-P 2ab 2bc 3', 'hermann_mauguin': 'Pn-3', 'hermann_mauguin_u': 'Pn-3', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2', '-z,-x,-y', 'z-1/2,x-1/2,-y', '-z,x-1/2,y-1/2', 'z-1/2,-x,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', 'y-1/2,-z,x-1/2', 'y-1/2,z-1/2,-x'], 'number': 201, 'point_group': 'm-3', 'schoenflies': 'Th^2', 'short_h_m': 'Pn-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x-1/2,y-1/2,-z', '-x,y-1/2,z-1/2', 'x-1/2,-y,z-1/2', '-z,-x,-y', 'z-1/2,x-1/2,-y', '-z,x-1/2,y-1/2', 'z-1/2,-x,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', 'y-1/2,-z,x-1/2', 'y-1/2,z-1/2,-x'], 'universal_h_m': 'Pn-3:2'}, {'hall': '-F 2 2 3', 'hermann_mauguin': 'Fm-3', 'hermann_mauguin_u': 'Fm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 202, 'point_group': 'm-3', 'schoenflies': 'Th^3', 'short_h_m': 'Fm-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', '-z,-x+1/2,-y+1/2', 'z,x+1/2,-y+1/2', '-z,x+1/2,y+1/2', 'z,-x+1/2,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z+1/2,x+1/2', 'y,-z+1/2,x+1/2', 'y,z+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', '-z+1/2,-x,-y+1/2', 'z+1/2,x,-y+1/2', '-z+1/2,x,y+1/2', 'z+1/2,-x,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z,-x+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', '-z+1/2,-x+1/2,-y', 'z+1/2,x+1/2,-y', '-z+1/2,x+1/2,y', 'z+1/2,-x+1/2,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,x', 'y+1/2,-z+1/2,x', 'y+1/2,z+1/2,-x'], 'universal_h_m': 'Fm-3'}, {'hall': ' F 2 2 3 -1d', 'hermann_mauguin': 'Fd-3', 'hermann_mauguin_u': 'Fd-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', '-z+1/4,-x+1/4,-y+1/4', 'z+1/4,x+1/4,-y+1/4', '-z+1/4,x+1/4,y+1/4', 'z+1/4,-x+1/4,y+1/4', '-y+1/4,-z+1/4,-x+1/4', '-y+1/4,z+1/4,x+1/4', 'y+1/4,-z+1/4,x+1/4', 'y+1/4,z+1/4,-x+1/4'], 'number': 203, 'point_group': 'm-3', 'schoenflies': 'Th^4', 'short_h_m': 'Fd-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/4,-y+1/4,-z+1/4', 'x+1/4,y+1/4,-z+1/4', '-x+1/4,y+1/4,z+1/4', 'x+1/4,-y+1/4,z+1/4', '-z+1/4,-x+1/4,-y+1/4', 'z+1/4,x+1/4,-y+1/4', '-z+1/4,x+1/4,y+1/4', 'z+1/4,-x+1/4,y+1/4', '-y+1/4,-z+1/4,-x+1/4', '-y+1/4,z+1/4,x+1/4', 'y+1/4,-z+1/4,x+1/4', 'y+1/4,z+1/4,-x+1/4', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'z,-x+1/2,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z+1/2,x+1/2', '-x+1/4,-y+3/4,-z+3/4', 'x+1/4,y+3/4,-z+3/4', '-x+1/4,y+3/4,z+3/4', 'x+1/4,-y+3/4,z+3/4', '-z+1/4,-x+3/4,-y+3/4', 'z+1/4,x+3/4,-y+3/4', '-z+1/4,x+3/4,y+3/4', 'z+1/4,-x+3/4,y+3/4', '-y+1/4,-z+3/4,-x+3/4', '-y+1/4,z+3/4,x+3/4', 'y+1/4,-z+3/4,x+3/4', 'y+1/4,z+3/4,-x+3/4', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', 'z+1/2,x,y+1/2', '-z+1/2,-x,y+1/2', 'z+1/2,-x,-y+1/2', '-z+1/2,x,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z,x+1/2', '-x+3/4,-y+1/4,-z+3/4', 'x+3/4,y+1/4,-z+3/4', '-x+3/4,y+1/4,z+3/4', 'x+3/4,-y+1/4,z+3/4', '-z+3/4,-x+1/4,-y+3/4', 'z+3/4,x+1/4,-y+3/4', '-z+3/4,x+1/4,y+3/4', 'z+3/4,-x+1/4,y+3/4', '-y+3/4,-z+1/4,-x+3/4', '-y+3/4,z+1/4,x+3/4', 'y+3/4,-z+1/4,x+3/4', 'y+3/4,z+1/4,-x+3/4', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'z+1/2,x+1/2,y', '-z+1/2,-x+1/2,y', 'z+1/2,-x+1/2,-y', '-z+1/2,x+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z+1/2,x', '-x+3/4,-y+3/4,-z+1/4', 'x+3/4,y+3/4,-z+1/4', '-x+3/4,y+3/4,z+1/4', 'x+3/4,-y+3/4,z+1/4', '-z+3/4,-x+3/4,-y+1/4', 'z+3/4,x+3/4,-y+1/4', '-z+3/4,x+3/4,y+1/4', 'z+3/4,-x+3/4,y+1/4', '-y+3/4,-z+3/4,-x+1/4', '-y+3/4,z+3/4,x+1/4', 'y+3/4,-z+3/4,x+1/4', 'y+3/4,z+3/4,-x+1/4'], 'universal_h_m': 'Fd-3:1'}, {'hall': '-F 2uv 2vw 3', 'hermann_mauguin': 'Fd-3', 'hermann_mauguin_u': 'Fd-3', 'ncsym': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', 'z,x,y', '-z+1/4,-x+1/4,y', 'z,-x+1/4,-y+1/4', '-z+1/4,x,-y+1/4', 'y,z,x', 'y,-z+1/4,-x+1/4', '-y+1/4,z,-x+1/4', '-y+1/4,-z+1/4,x', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', '-z,-x,-y', 'z-1/4,x-1/4,-y', '-z,x-1/4,y-1/4', 'z-1/4,-x,y-1/4', '-y,-z,-x', '-y,z-1/4,x-1/4', 'y-1/4,-z,x-1/4', 'y-1/4,z-1/4,-x'], 'number': 203, 'point_group': 'm-3', 'schoenflies': 'Th^4', 'short_h_m': 'Fd-3', 'symops': ['x,y,z', '-x+1/4,-y+1/4,z', 'x,-y+1/4,-z+1/4', '-x+1/4,y,-z+1/4', 'z,x,y', '-z+1/4,-x+1/4,y', 'z,-x+1/4,-y+1/4', '-z+1/4,x,-y+1/4', 'y,z,x', 'y,-z+1/4,-x+1/4', '-y+1/4,z,-x+1/4', '-y+1/4,-z+1/4,x', '-x,-y,-z', 'x-1/4,y-1/4,-z', '-x,y-1/4,z-1/4', 'x-1/4,-y,z-1/4', '-z,-x,-y', 'z-1/4,x-1/4,-y', '-z,x-1/4,y-1/4', 'z-1/4,-x,y-1/4', '-y,-z,-x', '-y,z-1/4,x-1/4', 'y-1/4,-z,x-1/4', 'y-1/4,z-1/4,-x', 'x,y+1/2,z+1/2', '-x+1/4,-y+3/4,z+1/2', 'x,-y+3/4,-z+3/4', '-x+1/4,y+1/2,-z+3/4', 'z,x+1/2,y+1/2', '-z+1/4,-x+3/4,y+1/2', 'z,-x+3/4,-y+3/4', '-z+1/4,x+1/2,-y+3/4', 'y,z+1/2,x+1/2', 'y,-z+3/4,-x+3/4', '-y+1/4,z+1/2,-x+3/4', '-y+1/4,-z+3/4,x+1/2', '-x,-y+1/2,-z+1/2', 'x-1/4,y+1/4,-z+1/2', '-x,y+1/4,z+1/4', 'x-1/4,-y+1/2,z+1/4', '-z,-x+1/2,-y+1/2', 'z-1/4,x+1/4,-y+1/2', '-z,x+1/4,y+1/4', 'z-1/4,-x+1/2,y+1/4', '-y,-z+1/2,-x+1/2', '-y,z+1/4,x+1/4', 'y-1/4,-z+1/2,x+1/4', 'y-1/4,z+1/4,-x+1/2', 'x+1/2,y,z+1/2', '-x+3/4,-y+1/4,z+1/2', 'x+1/2,-y+1/4,-z+3/4', '-x+3/4,y,-z+3/4', 'z+1/2,x,y+1/2', '-z+3/4,-x+1/4,y+1/2', 'z+1/2,-x+1/4,-y+3/4', '-z+3/4,x,-y+3/4', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/4,-x+3/4', '-y+3/4,z,-x+3/4', '-y+3/4,-z+1/4,x+1/2', '-x+1/2,-y,-z+1/2', 'x+1/4,y-1/4,-z+1/2', '-x+1/2,y-1/4,z+1/4', 'x+1/4,-y,z+1/4', '-z+1/2,-x,-y+1/2', 'z+1/4,x-1/4,-y+1/2', '-z+1/2,x-1/4,y+1/4', 'z+1/4,-x,y+1/4', '-y+1/2,-z,-x+1/2', '-y+1/2,z-1/4,x+1/4', 'y+1/4,-z,x+1/4', 'y+1/4,z-1/4,-x+1/2', 'x+1/2,y+1/2,z', '-x+3/4,-y+3/4,z', 'x+1/2,-y+3/4,-z+1/4', '-x+3/4,y+1/2,-z+1/4', 'z+1/2,x+1/2,y', '-z+3/4,-x+3/4,y', 'z+1/2,-x+3/4,-y+1/4', '-z+3/4,x+1/2,-y+1/4', 'y+1/2,z+1/2,x', 'y+1/2,-z+3/4,-x+1/4', '-y+3/4,z+1/2,-x+1/4', '-y+3/4,-z+3/4,x', '-x+1/2,-y+1/2,-z', 'x+1/4,y+1/4,-z', '-x+1/2,y+1/4,z-1/4', 'x+1/4,-y+1/2,z-1/4', '-z+1/2,-x+1/2,-y', 'z+1/4,x+1/4,-y', '-z+1/2,x+1/4,y-1/4', 'z+1/4,-x+1/2,y-1/4', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/4,x-1/4', 'y+1/4,-z+1/2,x-1/4', 'y+1/4,z+1/4,-x'], 'universal_h_m': 'Fd-3:2'}, {'hall': '-I 2 2 3', 'hermann_mauguin': 'Im-3', 'hermann_mauguin_u': 'Im-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x'], 'number': 204, 'point_group': 'm-3', 'schoenflies': 'Th^5', 'short_h_m': 'Im-3', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z', '-z,-x,-y', 'z,x,-y', '-z,x,y', 'z,-x,y', '-y,-z,-x', '-y,z,x', 'y,-z,x', 'y,z,-x', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Im-3'}, {'hall': '-P 2ac 2ab 3', 'hermann_mauguin': 'Pa-3', 'hermann_mauguin_u': 'Pa-3', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z-1/2,x,-y-1/2', '-z-1/2,x-1/2,y', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y-1/2,z-1/2,x', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'number': 205, 'point_group': 'm-3', 'schoenflies': 'Th^6', 'short_h_m': 'Pa-3', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z+1/2', 'z,x,y', '-z+1/2,-x,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x+1/2,-y+1/2', 'y,z,x', 'y+1/2,-z+1/2,-x', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x-1/2,y,-z-1/2', '-x-1/2,y-1/2,z', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z-1/2,x,-y-1/2', '-z-1/2,x-1/2,y', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y-1/2,z-1/2,x', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'universal_h_m': 'Pa-3'}, {'hall': '-I 2b 2c 3', 'hermann_mauguin': 'Ia-3', 'hermann_mauguin_u': 'Ia-3', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z,x-1/2,-y', '-z,x,y-1/2', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y,z,x-1/2', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2'], 'number': 206, 'point_group': 'm-3', 'schoenflies': 'Th^7', 'short_h_m': 'Ia-3', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z,x,y', '-z,-x+1/2,y', 'z,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y,z,x', 'y,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y+1/2,-z,x+1/2', '-x,-y,-z', 'x,y-1/2,-z', '-x,y,z-1/2', 'x,-y-1/2,z-1/2', '-z,-x,-y', 'z,x-1/2,-y', '-z,x,y-1/2', 'z,-x-1/2,y-1/2', '-y,-z,-x', '-y,z,x-1/2', 'y,-z-1/2,x-1/2', 'y-1/2,z,-x-1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'x+1/2,-y+1/2,-z+1', '-x+1/2,y+1,-z+1', 'z+1/2,x+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'z+1/2,-x+1/2,-y+1', '-z+1/2,x+1,-y+1', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-y+1/2,z+1,-x+1', '-y+1,-z+1/2,x+1', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x,-y+1/2', '-z+1/2,x+1/2,y', 'z+1/2,-x,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x', 'y+1/2,-z,x', 'y,z+1/2,-x'], 'universal_h_m': 'Ia-3'}, {'hall': ' P 4 2 3', 'hermann_mauguin': 'P432', 'hermann_mauguin_u': 'P432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 207, 'point_group': '432', 'schoenflies': 'O^1', 'short_h_m': 'P432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'universal_h_m': 'P432'}, {'hall': ' P 4n 2 3', 'hermann_mauguin': 'P4232', 'hermann_mauguin_u': 'P4_232', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'number': 208, 'point_group': '432', 'schoenflies': 'O^2', 'short_h_m': 'P4_232', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'universal_h_m': 'P4232'}, {'hall': ' F 4 2 3', 'hermann_mauguin': 'F432', 'hermann_mauguin_u': 'F432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 209, 'point_group': '432', 'schoenflies': 'O^3', 'short_h_m': 'F432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x+1/2,-y+1/2', 'x,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x,-z+1/2', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1/2,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,-y', 'x+1/2,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x'], 'universal_h_m': 'F432'}, {'hall': ' F 4d 2 3', 'hermann_mauguin': 'F4132', 'hermann_mauguin_u': 'F4_132', 'ncsym': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4'], 'number': 210, 'point_group': '432', 'schoenflies': 'O^4', 'short_h_m': 'F4_132', 'symops': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 'z+1/4,-y+3/4,x+3/4', '-z+3/4,y+3/4,x+1/4', 'x,y+1/2,z+1/2', '-y+1/4,x+3/4,z+3/4', '-x,-y+1,z+1', 'y+3/4,-x+3/4,z+5/4', 'x,-y+1/2,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x,y+1,-z+1', '-y+3/4,-x+3/4,-z+5/4', 'z,x+1/2,y+1/2', '-x+1/4,z+3/4,y+3/4', '-z,-x+1,y+1', 'x+3/4,-z+3/4,y+5/4', 'z,-x+1/2,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z,x+1,-y+1', '-x+3/4,-z+3/4,-y+5/4', 'y,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', 'z+1/4,y+5/4,-x+5/4', '-y+1/2,z+1,-x+1/2', '-z+1/4,-y+3/4,-x+3/4', '-y,-z+1/2,x+1/2', 'z+1/4,-y+5/4,x+5/4', '-z+3/4,y+5/4,x+3/4', 'x+1/2,y,z+1/2', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y+1/2,z+1', 'y+5/4,-x+1/4,z+5/4', 'x+1/2,-y,-z+1/2', 'y+3/4,x+1/4,-z+3/4', '-x+1/2,y+1/2,-z+1', '-y+5/4,-x+1/4,-z+5/4', 'z+1/2,x,y+1/2', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x+1/2,y+1', 'x+5/4,-z+1/4,y+5/4', 'z+1/2,-x,-y+1/2', 'x+3/4,z+1/4,-y+3/4', '-z+1/2,x+1/2,-y+1', '-x+5/4,-z+1/4,-y+5/4', 'y+1/2,z,x+1/2', 'y+1,-z,-x+1', 'z+3/4,y+3/4,-x+5/4', '-y+1,z+1/2,-x+1/2', '-z+3/4,-y+1/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+5/4', '-z+5/4,y+3/4,x+3/4', 'x+1/2,y+1/2,z', '-y+3/4,x+3/4,z+1/4', '-x+1/2,-y+1,z+1/2', 'y+5/4,-x+3/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+3/4,-z+1/4', '-x+1/2,y+1,-z+1/2', '-y+5/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y', '-x+3/4,z+3/4,y+1/4', '-z+1/2,-x+1,y+1/2', 'x+5/4,-z+3/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+3/4,-y+1/4', '-z+1/2,x+1,-y+1/2', '-x+5/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x', 'y+1,-z+1/2,-x+1/2', 'z+3/4,y+5/4,-x+3/4', '-y+1,z+1,-x', '-z+3/4,-y+3/4,-x+1/4', '-y+1/2,-z+1/2,x', 'z+3/4,-y+5/4,x+3/4', '-z+5/4,y+5/4,x+1/4'], 'universal_h_m': 'F4132'}, {'hall': ' I 4 2 3', 'hermann_mauguin': 'I432', 'hermann_mauguin_u': 'I432', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x'], 'number': 211, 'point_group': '432', 'schoenflies': 'O^5', 'short_h_m': 'I432', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2'], 'universal_h_m': 'I432'}, {'hall': ' P 4acd 2ab 3', 'hermann_mauguin': 'P4332', 'hermann_mauguin_u': 'P4_332', 'ncsym': ['x,y,z', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+1/4', 'x+1/2,-y+1/2,-z', 'y+1/4,x+3/4,-z+3/4', '-x,y+1/2,-z+1/2', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x,y+1/2', 'x+3/4,-z+3/4,y+1/4', 'z+1/2,-x+1/2,-y', 'x+1/4,z+3/4,-y+3/4', '-z,x+1/2,-y+1/2', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+1/4,y+3/4,-x+3/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'number': 212, 'point_group': '432', 'schoenflies': 'O^6', 'short_h_m': 'P4_332', 'symops': ['x,y,z', '-y+3/4,x+1/4,z+3/4', '-x+1/2,-y,z+1/2', 'y+3/4,-x+3/4,z+1/4', 'x+1/2,-y+1/2,-z', 'y+1/4,x+3/4,-z+3/4', '-x,y+1/2,-z+1/2', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+3/4,z+1/4,y+3/4', '-z+1/2,-x,y+1/2', 'x+3/4,-z+3/4,y+1/4', 'z+1/2,-x+1/2,-y', 'x+1/4,z+3/4,-y+3/4', '-z,x+1/2,-y+1/2', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+1/4,y+3/4,-x+3/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'universal_h_m': 'P4332'}, {'hall': ' P 4bd 2ab 3', 'hermann_mauguin': 'P4132', 'hermann_mauguin_u': 'P4_132', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+3/4,-y+3/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+1/4,-y+1/4,x+3/4', '-z+1/4,y+3/4,x+1/4'], 'number': 213, 'point_group': '432', 'schoenflies': 'O^7', 'short_h_m': 'P4_132', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x+1/2,-y+1/2,-z', 'y+3/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z+1/2,-x+1/2,-y', 'x+3/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+3/4,-y+3/4,-x+3/4', '-y+1/2,-z,x+1/2', 'z+1/4,-y+1/4,x+3/4', '-z+1/4,y+3/4,x+1/4'], 'universal_h_m': 'P4132'}, {'hall': ' I 4bd 2c 3', 'hermann_mauguin': 'I4132', 'hermann_mauguin_u': 'I4_132', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4'], 'number': 214, 'point_group': '432', 'schoenflies': 'O^8', 'short_h_m': 'I4_132', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y+1/2', '-x+3/4,z+5/4,y+3/4', '-z+1,-x+1/2,y+1', 'x+3/4,-z+3/4,y+5/4', 'z+1/2,-x+1/2,-y+1', 'x+3/4,z+5/4,-y+5/4', '-z+1,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x+1/2', 'y+1,-z+1,-x+1/2', 'z+5/4,y+3/4,-x+3/4', '-y+1/2,z+1,-x+1', '-z+3/4,-y+3/4,-x+3/4', '-y+1,-z+1/2,x+1', 'z+5/4,-y+5/4,x+3/4', '-z+5/4,y+3/4,x+5/4'], 'universal_h_m': 'I4132'}, {'hall': ' P -4 2 3', 'hermann_mauguin': 'P-43m', 'hermann_mauguin_u': 'P-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 215, 'point_group': '-43m', 'schoenflies': 'Td^1', 'short_h_m': 'P-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'P-43m'}, {'hall': ' F -4 2 3', 'hermann_mauguin': 'F-43m', 'hermann_mauguin_u': 'F-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 216, 'point_group': '-43m', 'schoenflies': 'Td^2', 'short_h_m': 'F-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x', 'x,y+1/2,z+1/2', 'y,-x+1/2,-z+1/2', '-x,-y+1/2,z+1/2', '-y,x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', '-y,-x+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'y,x+1/2,z+1/2', 'z,x+1/2,y+1/2', 'x,-z+1/2,-y+1/2', '-z,-x+1/2,y+1/2', '-x,z+1/2,-y+1/2', 'z,-x+1/2,-y+1/2', '-x,-z+1/2,y+1/2', '-z,x+1/2,-y+1/2', 'x,z+1/2,y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', '-z,-y+1/2,x+1/2', '-y,z+1/2,-x+1/2', 'z,y+1/2,x+1/2', '-y,-z+1/2,x+1/2', '-z,y+1/2,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', 'y+1/2,-x,-z+1/2', '-x+1/2,-y,z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,-y,-z+1/2', '-y+1/2,-x,z+1/2', '-x+1/2,y,-z+1/2', 'y+1/2,x,z+1/2', 'z+1/2,x,y+1/2', 'x+1/2,-z,-y+1/2', '-z+1/2,-x,y+1/2', '-x+1/2,z,-y+1/2', 'z+1/2,-x,-y+1/2', '-x+1/2,-z,y+1/2', '-z+1/2,x,-y+1/2', 'x+1/2,z,y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', '-z+1/2,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x+1/2', '-y+1/2,-z,x+1/2', '-z+1/2,y,-x+1/2', 'z+1/2,-y,-x+1/2', 'x+1/2,y+1/2,z', 'y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,z', '-y+1/2,x+1/2,-z', 'x+1/2,-y+1/2,-z', '-y+1/2,-x+1/2,z', '-x+1/2,y+1/2,-z', 'y+1/2,x+1/2,z', 'z+1/2,x+1/2,y', 'x+1/2,-z+1/2,-y', '-z+1/2,-x+1/2,y', '-x+1/2,z+1/2,-y', 'z+1/2,-x+1/2,-y', '-x+1/2,-z+1/2,y', '-z+1/2,x+1/2,-y', 'x+1/2,z+1/2,y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', '-z+1/2,-y+1/2,x', '-y+1/2,z+1/2,-x', 'z+1/2,y+1/2,x', '-y+1/2,-z+1/2,x', '-z+1/2,y+1/2,-x', 'z+1/2,-y+1/2,-x'], 'universal_h_m': 'F-43m'}, {'hall': ' I -4 2 3', 'hermann_mauguin': 'I-43m', 'hermann_mauguin_u': 'I-43m', 'ncsym': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x'], 'number': 217, 'point_group': '-43m', 'schoenflies': 'Td^3', 'short_h_m': 'I-43m', 'symops': ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-y,-x,z', '-x,y,-z', 'y,x,z', 'z,x,y', 'x,-z,-y', '-z,-x,y', '-x,z,-y', 'z,-x,-y', '-x,-z,y', '-z,x,-y', 'x,z,y', 'y,z,x', 'y,-z,-x', '-z,-y,x', '-y,z,-x', 'z,y,x', '-y,-z,x', '-z,y,-x', 'z,-y,-x', 'x+1/2,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', 'z+1/2,x+1/2,y+1/2', 'x+1/2,-z+1/2,-y+1/2', '-z+1/2,-x+1/2,y+1/2', '-x+1/2,z+1/2,-y+1/2', 'z+1/2,-x+1/2,-y+1/2', '-x+1/2,-z+1/2,y+1/2', '-z+1/2,x+1/2,-y+1/2', 'x+1/2,z+1/2,y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', '-z+1/2,-y+1/2,x+1/2', '-y+1/2,z+1/2,-x+1/2', 'z+1/2,y+1/2,x+1/2', '-y+1/2,-z+1/2,x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'I-43m'}, {'hall': ' P -4n 2 3', 'hermann_mauguin': 'P-43n', 'hermann_mauguin_u': 'P-43n', 'ncsym': ['x,y,z', 'y+1/2,-x+1/2,-z+1/2', '-x,-y,z', '-y+1/2,x+1/2,-z+1/2', 'x,-y,-z', '-y+1/2,-x+1/2,z+1/2', '-x,y,-z', 'y+1/2,x+1/2,z+1/2', 'z,x,y', 'x+1/2,-z+1/2,-y+1/2', '-z,-x,y', '-x+1/2,z+1/2,-y+1/2', 'z,-x,-y', '-x+1/2,-z+1/2,y+1/2', '-z,x,-y', 'x+1/2,z+1/2,y+1/2', 'y,z,x', 'y,-z,-x', '-z+1/2,-y+1/2,x+1/2', '-y,z,-x', 'z+1/2,y+1/2,x+1/2', '-y,-z,x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 218, 'point_group': '-43m', 'schoenflies': 'Td^4', 'short_h_m': 'P-43n', 'symops': ['x,y,z', 'y+1/2,-x+1/2,-z+1/2', '-x,-y,z', '-y+1/2,x+1/2,-z+1/2', 'x,-y,-z', '-y+1/2,-x+1/2,z+1/2', '-x,y,-z', 'y+1/2,x+1/2,z+1/2', 'z,x,y', 'x+1/2,-z+1/2,-y+1/2', '-z,-x,y', '-x+1/2,z+1/2,-y+1/2', 'z,-x,-y', '-x+1/2,-z+1/2,y+1/2', '-z,x,-y', 'x+1/2,z+1/2,y+1/2', 'y,z,x', 'y,-z,-x', '-z+1/2,-y+1/2,x+1/2', '-y,z,-x', 'z+1/2,y+1/2,x+1/2', '-y,-z,x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'P-43n'}, {'hall': ' F -4a 2 3', 'hermann_mauguin': 'F-43c', 'hermann_mauguin_u': 'F-43c', 'ncsym': ['x,y,z', 'y+1/2,-x,-z', '-x+1/2,-y+1/2,z', '-y,x+1/2,-z', 'x,-y,-z', '-y+1/2,-x,z', '-x+1/2,y+1/2,-z', 'y,x+1/2,z', 'z,x,y', 'x+1/2,-z,-y', '-z+1/2,-x+1/2,y', '-x,z+1/2,-y', 'z,-x,-y', '-x+1/2,-z,y', '-z+1/2,x+1/2,-y', 'x,z+1/2,y', 'y,z,x', 'y,-z+1/2,-x+1/2', '-z,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x', '-y,-z,x', '-z,y,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 219, 'point_group': '-43m', 'schoenflies': 'Td^5', 'short_h_m': 'F-43c', 'symops': ['x,y,z', 'y+1/2,-x,-z', '-x+1/2,-y+1/2,z', '-y,x+1/2,-z', 'x,-y,-z', '-y+1/2,-x,z', '-x+1/2,y+1/2,-z', 'y,x+1/2,z', 'z,x,y', 'x+1/2,-z,-y', '-z+1/2,-x+1/2,y', '-x,z+1/2,-y', 'z,-x,-y', '-x+1/2,-z,y', '-z+1/2,x+1/2,-y', 'x,z+1/2,y', 'y,z,x', 'y,-z+1/2,-x+1/2', '-z,-y,x+1/2', '-y+1/2,z,-x+1/2', 'z+1/2,y,x', '-y,-z,x', '-z,y,-x+1/2', 'z+1/2,-y+1/2,-x+1/2', 'x,y+1/2,z+1/2', 'y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1,z+1/2', '-y,x+1,-z+1/2', 'x,-y+1/2,-z+1/2', '-y+1/2,-x+1/2,z+1/2', '-x+1/2,y+1,-z+1/2', 'y,x+1,z+1/2', 'z,x+1/2,y+1/2', 'x+1/2,-z+1/2,-y+1/2', '-z+1/2,-x+1,y+1/2', '-x,z+1,-y+1/2', 'z,-x+1/2,-y+1/2', '-x+1/2,-z+1/2,y+1/2', '-z+1/2,x+1,-y+1/2', 'x,z+1,y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1,-x+1', '-z,-y+1/2,x+1', '-y+1/2,z+1/2,-x+1', 'z+1/2,y+1/2,x+1/2', '-y,-z+1/2,x+1/2', '-z,y+1/2,-x+1', 'z+1/2,-y+1,-x+1', 'x+1/2,y,z+1/2', 'y+1,-x,-z+1/2', '-x+1,-y+1/2,z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', '-y+1,-x,z+1/2', '-x+1,y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', 'z+1/2,x,y+1/2', 'x+1,-z,-y+1/2', '-z+1,-x+1/2,y+1/2', '-x+1/2,z+1/2,-y+1/2', 'z+1/2,-x,-y+1/2', '-x+1,-z,y+1/2', '-z+1,x+1/2,-y+1/2', 'x+1/2,z+1/2,y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x+1', '-z+1/2,-y,x+1', '-y+1,z,-x+1', 'z+1,y,x+1/2', '-y+1/2,-z,x+1/2', '-z+1/2,y,-x+1', 'z+1,-y+1/2,-x+1', 'x+1/2,y+1/2,z', 'y+1,-x+1/2,-z', '-x+1,-y+1,z', '-y+1/2,x+1,-z', 'x+1/2,-y+1/2,-z', '-y+1,-x+1/2,z', '-x+1,y+1,-z', 'y+1/2,x+1,z', 'z+1/2,x+1/2,y', 'x+1,-z+1/2,-y', '-z+1,-x+1,y', '-x+1/2,z+1,-y', 'z+1/2,-x+1/2,-y', '-x+1,-z+1/2,y', '-z+1,x+1,-y', 'x+1/2,z+1,y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1,-x+1/2', '-z+1/2,-y+1/2,x+1/2', '-y+1,z+1/2,-x+1/2', 'z+1,y+1/2,x', '-y+1/2,-z+1/2,x', '-z+1/2,y+1/2,-x+1/2', 'z+1,-y+1,-x+1/2'], 'universal_h_m': 'F-43c'}, {'hall': ' I -4bd 2c 3', 'hermann_mauguin': 'I-43d', 'hermann_mauguin_u': 'I-43d', 'ncsym': ['x,y,z', 'y+1/4,-x+3/4,-z+1/4', '-x,-y+1/2,z', '-y+3/4,x+3/4,-z+1/4', 'x,-y,-z+1/2', '-y+1/4,-x+3/4,z+3/4', '-x,y+1/2,-z+1/2', 'y+3/4,x+3/4,z+3/4', 'z,x,y', 'x+1/4,-z+3/4,-y+1/4', '-z,-x+1/2,y', '-x+3/4,z+3/4,-y+1/4', 'z,-x,-y+1/2', '-x+1/4,-z+3/4,y+3/4', '-z,x+1/2,-y+1/2', 'x+3/4,z+3/4,y+3/4', 'y,z,x', 'y,-z,-x+1/2', '-z+1/4,-y+3/4,x+3/4', '-y,z+1/2,-x+1/2', 'z+1/4,y+1/4,x+1/4', '-y+1/2,-z,x+1/2', '-z+1/4,y+1/4,-x+3/4', 'z+3/4,-y+1/4,-x+3/4'], 'number': 220, 'point_group': '-43m', 'schoenflies': 'Td^6', 'short_h_m': 'I-43d', 'symops': ['x,y,z', 'y+1/4,-x+3/4,-z+1/4', '-x,-y+1/2,z', '-y+3/4,x+3/4,-z+1/4', 'x,-y,-z+1/2', '-y+1/4,-x+3/4,z+3/4', '-x,y+1/2,-z+1/2', 'y+3/4,x+3/4,z+3/4', 'z,x,y', 'x+1/4,-z+3/4,-y+1/4', '-z,-x+1/2,y', '-x+3/4,z+3/4,-y+1/4', 'z,-x,-y+1/2', '-x+1/4,-z+3/4,y+3/4', '-z,x+1/2,-y+1/2', 'x+3/4,z+3/4,y+3/4', 'y,z,x', 'y,-z,-x+1/2', '-z+1/4,-y+3/4,x+3/4', '-y,z+1/2,-x+1/2', 'z+1/4,y+1/4,x+1/4', '-y+1/2,-z,x+1/2', '-z+1/4,y+1/4,-x+3/4', 'z+3/4,-y+1/4,-x+3/4', 'x+1/2,y+1/2,z+1/2', 'y+3/4,-x+5/4,-z+3/4', '-x+1/2,-y+1,z+1/2', '-y+5/4,x+5/4,-z+3/4', 'x+1/2,-y+1/2,-z+1', '-y+3/4,-x+5/4,z+5/4', '-x+1/2,y+1,-z+1', 'y+5/4,x+5/4,z+5/4', 'z+1/2,x+1/2,y+1/2', 'x+3/4,-z+5/4,-y+3/4', '-z+1/2,-x+1,y+1/2', '-x+5/4,z+5/4,-y+3/4', 'z+1/2,-x+1/2,-y+1', '-x+3/4,-z+5/4,y+5/4', '-z+1/2,x+1,-y+1', 'x+5/4,z+5/4,y+5/4', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1', '-z+3/4,-y+5/4,x+5/4', '-y+1/2,z+1,-x+1', 'z+3/4,y+3/4,x+3/4', '-y+1,-z+1/2,x+1', '-z+3/4,y+3/4,-x+5/4', 'z+5/4,-y+3/4,-x+5/4'], 'universal_h_m': 'I-43d'}, {'hall': '-P 4 2 3', 'hermann_mauguin': 'Pm-3m', 'hermann_mauguin_u': 'Pm-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 221, 'point_group': 'm-3m', 'schoenflies': 'Oh^1', 'short_h_m': 'Pm-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'Pm-3m'}, {'hall': ' P 4 2 3 -1n', 'hermann_mauguin': 'Pn-3n', 'hermann_mauguin_u': 'Pn-3n', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 222, 'point_group': 'm-3m', 'schoenflies': 'Oh^2', 'short_h_m': 'Pn-3n', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'Pn-3n:1'}, {'hall': '-P 4a 2bc 3', 'hermann_mauguin': 'Pn-3n', 'hermann_mauguin_u': 'Pn-3n', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x-1/2,y-1/2', '-x,-z,y-1/2', 'z-1/2,-x,y-1/2', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y-1/2,x-1/2', 'y-1/2,z-1/2,-x', '-z,y-1/2,-x', 'z-1/2,-y,-x'], 'number': 222, 'point_group': 'm-3m', 'schoenflies': 'Oh^2', 'short_h_m': 'Pn-3n', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y-1/2,z-1/2', '-y,-x,z-1/2', 'x-1/2,-y,z-1/2', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x-1/2,y-1/2', '-x,-z,y-1/2', 'z-1/2,-x,y-1/2', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y-1/2,x-1/2', 'y-1/2,z-1/2,-x', '-z,y-1/2,-x', 'z-1/2,-y,-x'], 'universal_h_m': 'Pn-3n:2'}, {'hall': '-P 4n 2 3', 'hermann_mauguin': 'Pm-3n', 'hermann_mauguin_u': 'Pm-3n', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y,z', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z-1/2,-y-1/2', 'z,x,-y', '-x-1/2,z-1/2,-y-1/2', '-z,x,y', '-x-1/2,-z-1/2,y-1/2', 'z,-x,y', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z,x', '-z-1/2,-y-1/2,x-1/2', 'y,-z,x', 'z-1/2,y-1/2,x-1/2', 'y,z,-x', '-z-1/2,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'number': 223, 'point_group': 'm-3m', 'schoenflies': 'Oh^3', 'short_h_m': 'Pm-3n', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x-1/2,-z-1/2', 'x,y,-z', '-y-1/2,x-1/2,-z-1/2', '-x,y,z', '-y-1/2,-x-1/2,z-1/2', 'x,-y,z', 'y-1/2,x-1/2,z-1/2', '-z,-x,-y', 'x-1/2,-z-1/2,-y-1/2', 'z,x,-y', '-x-1/2,z-1/2,-y-1/2', '-z,x,y', '-x-1/2,-z-1/2,y-1/2', 'z,-x,y', 'x-1/2,z-1/2,y-1/2', '-y,-z,-x', '-y,z,x', '-z-1/2,-y-1/2,x-1/2', 'y,-z,x', 'z-1/2,y-1/2,x-1/2', 'y,z,-x', '-z-1/2,y-1/2,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'universal_h_m': 'Pm-3n'}, {'hall': ' P 4n 2 3 -1n', 'hermann_mauguin': 'Pn-3m', 'hermann_mauguin_u': 'Pn-3m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'number': 224, 'point_group': 'm-3m', 'schoenflies': 'Oh^4', 'short_h_m': 'Pn-3m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'universal_h_m': 'Pn-3m:1'}, {'hall': '-P 4bc 2bc 3', 'hermann_mauguin': 'Pn-3m', 'hermann_mauguin_u': 'Pn-3m', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z+1/2', '-y,-x,-z', 'z,x,y', '-x,z+1/2,y+1/2', '-z+1/2,-x+1/2,y', 'x+1/2,-z,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y', '-z+1/2,x,-y+1/2', '-x,-z,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x', '-y+1/2,z,-x+1/2', '-z,-y,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2', '-x,y-1/2,z-1/2', '-y-1/2,-x-1/2,z', 'x-1/2,-y,z-1/2', 'y,x,z', '-z,-x,-y', 'x,-z-1/2,-y-1/2', 'z-1/2,x-1/2,-y', '-x-1/2,z,-y-1/2', '-z,x-1/2,y-1/2', '-x-1/2,-z-1/2,y', 'z-1/2,-x,y-1/2', 'x,z,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z-1/2,-y-1/2,x', 'y-1/2,-z,x-1/2', 'z,y,x', 'y-1/2,z-1/2,-x', '-z-1/2,y,-x-1/2', 'z,-y-1/2,-x-1/2'], 'number': 224, 'point_group': 'm-3m', 'schoenflies': 'Oh^4', 'short_h_m': 'Pn-3m', 'symops': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z+1/2', '-y,-x,-z', 'z,x,y', '-x,z+1/2,y+1/2', '-z+1/2,-x+1/2,y', 'x+1/2,-z,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y', '-z+1/2,x,-y+1/2', '-x,-z,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x', '-y+1/2,z,-x+1/2', '-z,-y,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y,-x-1/2,-z-1/2', 'x-1/2,y-1/2,-z', '-y-1/2,x,-z-1/2', '-x,y-1/2,z-1/2', '-y-1/2,-x-1/2,z', 'x-1/2,-y,z-1/2', 'y,x,z', '-z,-x,-y', 'x,-z-1/2,-y-1/2', 'z-1/2,x-1/2,-y', '-x-1/2,z,-y-1/2', '-z,x-1/2,y-1/2', '-x-1/2,-z-1/2,y', 'z-1/2,-x,y-1/2', 'x,z,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z-1/2,-y-1/2,x', 'y-1/2,-z,x-1/2', 'z,y,x', 'y-1/2,z-1/2,-x', '-z-1/2,y,-x-1/2', 'z,-y-1/2,-x-1/2'], 'universal_h_m': 'Pn-3m:2'}, {'hall': '-F 4 2 3', 'hermann_mauguin': 'Fm-3m', 'hermann_mauguin_u': 'Fm-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 225, 'point_group': 'm-3m', 'schoenflies': 'Oh^5', 'short_h_m': 'Fm-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x+1/2,-z+1/2', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x+1/2,-y+1/2', 'x,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z+1/2,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'y,x+1/2,z+1/2', '-z,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x+1/2,-y+1/2', '-x,z+1/2,-y+1/2', '-z,x+1/2,y+1/2', '-x,-z+1/2,y+1/2', 'z,-x+1/2,y+1/2', 'x,z+1/2,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z+1/2,x+1/2', '-z,-y+1/2,x+1/2', 'y,-z+1/2,x+1/2', 'z,y+1/2,x+1/2', 'y,z+1/2,-x+1/2', '-z,y+1/2,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x,-z+1/2', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1/2,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x,z+1/2', '-z+1/2,-x,-y+1/2', 'x+1/2,-z,-y+1/2', 'z+1/2,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y+1/2', '-x+1/2,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z,x+1/2', '-z+1/2,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y,x+1/2', 'y+1/2,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z+1/2,-y,-x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x+1/2,-z', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,-y', 'x+1/2,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z+1/2,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', '-z+1/2,-x+1/2,-y', 'x+1/2,-z+1/2,-y', 'z+1/2,x+1/2,-y', '-x+1/2,z+1/2,-y', '-z+1/2,x+1/2,y', '-x+1/2,-z+1/2,y', 'z+1/2,-x+1/2,y', 'x+1/2,z+1/2,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z+1/2,x', '-z+1/2,-y+1/2,x', 'y+1/2,-z+1/2,x', 'z+1/2,y+1/2,x', 'y+1/2,z+1/2,-x', '-z+1/2,y+1/2,-x', 'z+1/2,-y+1/2,-x'], 'universal_h_m': 'Fm-3m'}, {'hall': '-F 4a 2 3', 'hermann_mauguin': 'Fm-3c', 'hermann_mauguin_u': 'Fm-3c', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-y,-x+1/2,-z', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x,-y', 'x+1/2,z,-y', '-z+1/2,x+1/2,-y', '-x,-z+1/2,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x', '-y,-z,x', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y,z', '-y-1/2,-x,z', 'x-1/2,-y-1/2,z', 'y,x-1/2,z', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x,y', '-x-1/2,-z,y', 'z-1/2,-x-1/2,y', 'x,z-1/2,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y,x', 'y,z,-x', '-z,y,-x-1/2', 'z-1/2,-y-1/2,-x-1/2'], 'number': 226, 'point_group': 'm-3m', 'schoenflies': 'Oh^6', 'short_h_m': 'Fm-3c', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-y,-x+1/2,-z', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x,-y', 'x+1/2,z,-y', '-z+1/2,x+1/2,-y', '-x,-z+1/2,-y', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y,-x', '-y,-z,x', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x,-y,-z', 'y-1/2,-x,-z', 'x-1/2,y-1/2,-z', '-y,x-1/2,-z', '-x,y,z', '-y-1/2,-x,z', 'x-1/2,-y-1/2,z', 'y,x-1/2,z', '-z,-x,-y', 'x-1/2,-z,-y', 'z-1/2,x-1/2,-y', '-x,z-1/2,-y', '-z,x,y', '-x-1/2,-z,y', 'z-1/2,-x-1/2,y', 'x,z-1/2,y', '-y,-z,-x', '-y,z-1/2,x-1/2', '-z,-y,x-1/2', 'y-1/2,-z,x-1/2', 'z-1/2,y,x', 'y,z,-x', '-z,y,-x-1/2', 'z-1/2,-y-1/2,-x-1/2', 'x,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1,z+1/2', 'y,-x+1,z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1,-z+1/2', '-y,-x+1,-z+1/2', 'z,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1,y+1/2', 'x,-z+1,y+1/2', 'z,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1,-y+1/2', '-x,-z+1,-y+1/2', 'y,z+1/2,x+1/2', 'y,-z+1,-x+1', 'z,y+1/2,-x+1', '-y+1/2,z+1/2,-x+1', '-z+1/2,-y+1/2,-x+1/2', '-y,-z+1/2,x+1/2', 'z,-y+1/2,x+1', '-z+1/2,y+1,x+1', '-x,-y+1/2,-z+1/2', 'y-1/2,-x+1/2,-z+1/2', 'x-1/2,y,-z+1/2', '-y,x,-z+1/2', '-x,y+1/2,z+1/2', '-y-1/2,-x+1/2,z+1/2', 'x-1/2,-y,z+1/2', 'y,x,z+1/2', '-z,-x+1/2,-y+1/2', 'x-1/2,-z+1/2,-y+1/2', 'z-1/2,x,-y+1/2', '-x,z,-y+1/2', '-z,x+1/2,y+1/2', '-x-1/2,-z+1/2,y+1/2', 'z-1/2,-x,y+1/2', 'x,z,y+1/2', '-y,-z+1/2,-x+1/2', '-y,z,x', '-z,-y+1/2,x', 'y-1/2,-z+1/2,x', 'z-1/2,y+1/2,x+1/2', 'y,z+1/2,-x+1/2', '-z,y+1/2,-x', 'z-1/2,-y,-x', 'x+1/2,y,z+1/2', '-y+1,x,z+1/2', '-x+1,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1,x,-z+1/2', '-x+1,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x,y+1/2', '-x+1,z,y+1/2', '-z+1,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x,-y+1/2', 'x+1,z,-y+1/2', '-z+1,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x+1', 'z+1/2,y,-x+1', '-y+1,z,-x+1', '-z+1,-y,-x+1/2', '-y+1/2,-z,x+1/2', 'z+1/2,-y,x+1', '-z+1,y+1/2,x+1', '-x+1/2,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y-1/2,-z+1/2', '-y+1/2,x-1/2,-z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y-1/2,z+1/2', 'y+1/2,x-1/2,z+1/2', '-z+1/2,-x,-y+1/2', 'x,-z,-y+1/2', 'z,x-1/2,-y+1/2', '-x+1/2,z-1/2,-y+1/2', '-z+1/2,x,y+1/2', '-x,-z,y+1/2', 'z,-x-1/2,y+1/2', 'x+1/2,z-1/2,y+1/2', '-y+1/2,-z,-x+1/2', '-y+1/2,z-1/2,x', '-z+1/2,-y,x', 'y,-z,x', 'z,y,x+1/2', 'y+1/2,z,-x+1/2', '-z+1/2,y,-x', 'z,-y-1/2,-x', 'x+1/2,y+1/2,z', '-y+1,x+1/2,z', '-x+1,-y+1,z', 'y+1/2,-x+1,z', 'x+1/2,-y+1/2,-z', 'y+1,x+1/2,-z', '-x+1,y+1,-z', '-y+1/2,-x+1,-z', 'z+1/2,x+1/2,y', '-x+1,z+1/2,y', '-z+1,-x+1,y', 'x+1/2,-z+1,y', 'z+1/2,-x+1/2,-y', 'x+1,z+1/2,-y', '-z+1,x+1,-y', '-x+1/2,-z+1,-y', 'y+1/2,z+1/2,x', 'y+1/2,-z+1,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1,z+1/2,-x+1/2', '-z+1,-y+1/2,-x', '-y+1/2,-z+1/2,x', 'z+1/2,-y+1/2,x+1/2', '-z+1,y+1,x+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z', 'y+1/2,x,z', '-z+1/2,-x+1/2,-y', 'x,-z+1/2,-y', 'z,x,-y', '-x+1/2,z,-y', '-z+1/2,x+1/2,y', '-x,-z+1/2,y', 'z,-x,y', 'x+1/2,z,y', '-y+1/2,-z+1/2,-x', '-y+1/2,z,x-1/2', '-z+1/2,-y+1/2,x-1/2', 'y,-z+1/2,x-1/2', 'z,y+1/2,x', 'y+1/2,z+1/2,-x', '-z+1/2,y+1/2,-x-1/2', 'z,-y,-x-1/2'], 'universal_h_m': 'Fm-3c'}, {'hall': ' F 4d 2 3 -1d', 'hermann_mauguin': 'Fd-3m', 'hermann_mauguin_u': 'Fd-3m', 'ncsym': ['x,y,z', '-y+1/4,x+1/4,z+1/4', '-x,-y+1/2,z+1/2', 'y+3/4,-x+1/4,z+3/4', 'x,-y,-z', 'y+1/4,x+1/4,-z+1/4', '-x,y+1/2,-z+1/2', '-y+3/4,-x+1/4,-z+3/4', 'z,x,y', '-x+1/4,z+1/4,y+1/4', '-z,-x+1/2,y+1/2', 'x+3/4,-z+1/4,y+3/4', 'z,-x,-y', 'x+1/4,z+1/4,-y+1/4', '-z,x+1/2,-y+1/2', '-x+3/4,-z+1/4,-y+3/4', 'y,z,x', 'y+1/2,-z,-x+1/2', 'z+1/4,y+3/4,-x+3/4', '-y+1/2,z+1/2,-x', '-z+1/4,-y+1/4,-x+1/4', '-y,-z,x', 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'x+1/4,-y-1/2,z-1/4', 'y+1/2,x-1/2,z+1/2', '-z+1/2,-x,-y+1/2', 'x,-z-1/4,-y+1/4', 'z+1/4,x-3/4,-y', '-x-1/4,z-1/2,-y-1/4', '-z+1/2,x-1/4,y+1/4', '-x+1/4,-z-1/4,y', 'z+1/4,-x-1/2,y-1/4', 'x+1/2,z-1/2,y+1/2', '-y+1/2,-z,-x+1/2', '-y,z-1/4,x-1/4', '-z+1/4,-y-3/4,x+1/2', 'y-1/4,-z-1/2,x+1/4', 'z,y-1/2,x', 'y+1/4,z-1/4,-x+1/2', '-z+1/4,y,-x-1/4', 'z+1/2,-y-3/4,-x+1/4', 'x+1/2,y+1/2,z', '-y+1,x+3/4,z+1/4', '-x+3/4,-y+5/4,z+1/2', 'y+5/4,-x+1,z+3/4', 'x+1/2,-y+3/4,-z+1/4', 'y+3/4,x+3/4,-z+1/2', '-x+3/4,y+1,-z+3/4', '-y+1/2,-x+1,-z', 'z+1/2,x+1/2,y', '-x+1,z+3/4,y+1/4', '-z+3/4,-x+5/4,y+1/2', 'x+5/4,-z+1,y+3/4', 'z+1/2,-x+3/4,-y+1/4', 'x+3/4,z+3/4,-y+1/2', '-z+3/4,x+1,-y+3/4', '-x+1/2,-z+1,-y', 'y+1/2,z+1/2,x', 'y+1,-z+3/4,-x+3/4', 'z+3/4,y+5/4,-x', '-y+5/4,z+1,-x+1/4', '-z+1,-y+1,-x+1/2', '-y+3/4,-z+3/4,x', 'z+3/4,-y+1/2,x+3/4', '-z+1/2,y+5/4,x+1/4', '-x+1/2,-y+1/2,-z', 'y,-x+1/4,-z-1/4', 'x+1/4,y-1/4,-z-1/2', '-y-1/4,x,-z-3/4', '-x+1/2,y+1/4,z-1/4', '-y+1/4,-x+1/4,z-1/2', 'x+1/4,-y,z-3/4', 'y+1/2,x,z', '-z+1/2,-x+1/2,-y', 'x,-z+1/4,-y-1/4', 'z+1/4,x-1/4,-y-1/2', '-x-1/4,z,-y-3/4', '-z+1/2,x+1/4,y-1/4', '-x+1/4,-z+1/4,y-1/2', 'z+1/4,-x,y-3/4', 'x+1/2,z,y', '-y+1/2,-z+1/2,-x', '-y,z+1/4,x-3/4', '-z+1/4,-y-1/4,x', 'y-1/4,-z,x-1/4', 'z,y,x-1/2', 'y+1/4,z+1/4,-x', '-z+1/4,y+1/2,-x-3/4', 'z+1/2,-y-1/4,-x-1/4'], 'universal_h_m': 'Fd-3c:2'}, {'hall': '-I 4 2 3', 'hermann_mauguin': 'Im-3m', 'hermann_mauguin_u': 'Im-3m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x'], 'number': 229, 'point_group': 'm-3m', 'schoenflies': 'Oh^9', 'short_h_m': 'Im-3m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z', '-z,-x,-y', 'x,-z,-y', 'z,x,-y', '-x,z,-y', '-z,x,y', '-x,-z,y', 'z,-x,y', 'x,z,y', '-y,-z,-x', '-y,z,x', '-z,-y,x', 'y,-z,x', 'z,y,x', 'y,z,-x', '-z,y,-x', 'z,-y,-x', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y+1/2,z+1/2,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'universal_h_m': 'Im-3m'}, {'hall': '-I 4bd 2c 3', 'hermann_mauguin': 'Ia-3d', 'hermann_mauguin_u': 'Ia-3d', 'ncsym': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', '-z,-x,-y', 'x-1/4,-z-3/4,-y-1/4', 'z-1/2,x,-y-1/2', '-x-1/4,z-1/4,-y-3/4', '-z,x,y-1/2', '-x-1/4,-z-3/4,y-3/4', 'z-1/2,-x,y', 'x-1/4,z-1/4,y-1/4', '-y,-z,-x', '-y-1/2,z-1/2,x', '-z-3/4,-y-1/4,x-1/4', 'y,-z-1/2,x-1/2', 'z-1/4,y-1/4,x-1/4', 'y-1/2,z,-x-1/2', '-z-3/4,y-3/4,-x-1/4', 'z-3/4,-y-1/4,-x-3/4'], 'number': 230, 'point_group': 'm-3m', 'schoenflies': 'Oh^10', 'short_h_m': 'Ia-3d', 'symops': ['x,y,z', '-y+1/4,x+3/4,z+1/4', '-x+1/2,-y,z+1/2', 'y+1/4,-x+1/4,z+3/4', 'x,-y,-z+1/2', 'y+1/4,x+3/4,-z+3/4', '-x+1/2,y,-z', '-y+1/4,-x+1/4,-z+1/4', 'z,x,y', '-x+1/4,z+3/4,y+1/4', '-z+1/2,-x,y+1/2', 'x+1/4,-z+1/4,y+3/4', 'z,-x,-y+1/2', 'x+1/4,z+3/4,-y+3/4', '-z+1/2,x,-y', '-x+1/4,-z+1/4,-y+1/4', 'y,z,x', 'y+1/2,-z+1/2,-x', 'z+3/4,y+1/4,-x+1/4', '-y,z+1/2,-x+1/2', '-z+1/4,-y+1/4,-x+1/4', '-y+1/2,-z,x+1/2', 'z+3/4,-y+3/4,x+1/4', '-z+3/4,y+1/4,x+3/4', '-x,-y,-z', 'y-1/4,-x-3/4,-z-1/4', 'x-1/2,y,-z-1/2', '-y-1/4,x-1/4,-z-3/4', '-x,y,z-1/2', '-y-1/4,-x-3/4,z-3/4', 'x-1/2,-y,z', 'y-1/4,x-1/4,z-1/4', '-z,-x,-y', 'x-1/4,-z-3/4,-y-1/4', 'z-1/2,x,-y-1/2', '-x-1/4,z-1/4,-y-3/4', '-z,x,y-1/2', '-x-1/4,-z-3/4,y-3/4', 'z-1/2,-x,y', 'x-1/4,z-1/4,y-1/4', '-y,-z,-x', '-y-1/2,z-1/2,x', '-z-3/4,-y-1/4,x-1/4', 'y,-z-1/2,x-1/2', 'z-1/4,y-1/4,x-1/4', 'y-1/2,z,-x-1/2', '-z-3/4,y-3/4,-x-1/4', 'z-3/4,-y-1/4,-x-3/4', 'x+1/2,y+1/2,z+1/2', '-y+3/4,x+5/4,z+3/4', '-x+1,-y+1/2,z+1', 'y+3/4,-x+3/4,z+5/4', 'x+1/2,-y+1/2,-z+1', 'y+3/4,x+5/4,-z+5/4', '-x+1,y+1/2,-z+1/2', '-y+3/4,-x+3/4,-z+3/4', 'z+1/2,x+1/2,y+1/2', '-x+3/4,z+5/4,y+3/4', '-z+1,-x+1/2,y+1', 'x+3/4,-z+3/4,y+5/4', 'z+1/2,-x+1/2,-y+1', 'x+3/4,z+5/4,-y+5/4', '-z+1,x+1/2,-y+1/2', '-x+3/4,-z+3/4,-y+3/4', 'y+1/2,z+1/2,x+1/2', 'y+1,-z+1,-x+1/2', 'z+5/4,y+3/4,-x+3/4', '-y+1/2,z+1,-x+1', '-z+3/4,-y+3/4,-x+3/4', '-y+1,-z+1/2,x+1', 'z+5/4,-y+5/4,x+3/4', '-z+5/4,y+3/4,x+5/4', '-x+1/2,-y+1/2,-z+1/2', 'y+1/4,-x-1/4,-z+1/4', 'x,y+1/2,-z', '-y+1/4,x+1/4,-z-1/4', '-x+1/2,y+1/2,z', '-y+1/4,-x-1/4,z-1/4', 'x,-y+1/2,z+1/2', 'y+1/4,x+1/4,z+1/4', '-z+1/2,-x+1/2,-y+1/2', 'x+1/4,-z-1/4,-y+1/4', 'z,x+1/2,-y', '-x+1/4,z+1/4,-y-1/4', '-z+1/2,x+1/2,y', '-x+1/4,-z-1/4,y-1/4', 'z,-x+1/2,y+1/2', 'x+1/4,z+1/4,y+1/4', '-y+1/2,-z+1/2,-x+1/2', '-y,z,x+1/2', '-z-1/4,-y+1/4,x+1/4', 'y+1/2,-z,x', 'z+1/4,y+1/4,x+1/4', 'y,z+1/2,-x', '-z-1/4,y-1/4,-x+1/4', 'z-1/4,-y+1/4,-x-1/4'], 'universal_h_m': 'Ia-3d'}, {'hall': 'P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)', 'hermann_mauguin': 'C1', 'hermann_mauguin_u': 'C1', 'ncsym': ['x, y, z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'C1', 'symops': ['x,y,z', '1/2+x,1/2+y,z'], 'universal_h_m': 'C1'}, {'hall': '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)', 'hermann_mauguin': 'A-1', 'hermann_mauguin_u': 'A-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'A-1', 'symops': ['x,y,z', '-x,-y,-z', 'x,1/2+y,1/2+z', '-x,1/2-y,1/2-z'], 'universal_h_m': 'A-1'}, {'hall': '-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)', 'hermann_mauguin': 'B-1', 'hermann_mauguin_u': 'B-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'B-1', 'symops': ['x, y, z', 'x+1/2, y, z+1/2', '-x, -y, -z', '-x+1/2, -y, -z+1/2'], 'universal_h_m': 'B-1'}, {'hall': '-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)', 'hermann_mauguin': 'I-1', 'hermann_mauguin_u': 'I-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'D2^4', 'short_h_m': 'I-1', 'symops': ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2+x,1/2+y,1/2+z', '-x,-y,-z'], 'universal_h_m': 'I-1'}, {'hall': '-C 2yc (x+y-16/3*z,-x+y+16/3*z,1/3*z)', 'hermann_mauguin': 'R12/c1', 'hermann_mauguin_u': 'R12/c1', 'ncsym': ['x, y, z', 'y, x, -z+1/2', '-x, -y, -z', '-y, -x, z-1/2'], 'number': 15, 'point_group': '2/m', 'schoenflies': 'C2h^6', 'short_h_m': 'R2/c', 'symops': ['x, y, z', 'y, x, -z+1/2', 'x+2/3, y+1/3, z+1/3', 'y+2/3, x+1/3, -z+5/6', 'x+1/3, y+2/3, z+2/3', 'y+1/3, x+2/3, -z+7/6', '-x, -y, -z', '-y, -x, z-1/2', '-x+2/3, -y+1/3, -z+1/3', '-y+2/3, -x+1/3, z-1/6', '-x+1/3, -y+2/3, -z+2/3', '-y+1/3, -x+2/3, z+1/6'], 'universal_h_m': 'R12/c1'}, {'hall': ' P 2ac 2ab (x,y,z+1/4)', 'hermann_mauguin': 'P212121', 'hermann_mauguin_u': 'P2_12_12_1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2'], 'number': 19, 'point_group': '222', 'schoenflies': 'D2^4', 'short_h_m': 'P2_12_12_1', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'P212121(originshiftx,y,z+1/4)'}, {'hall': 'P 2yb (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'B1211', 'hermann_mauguin_u': 'B12_11', 'ncsym': ['x, y, z', '-x, y+1/2, -z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'B2_1', 'symops': ['x, y, z', '-x, y+1/2, -z', 'x+1/2, y, z+1/2', '-x+1/2, y+1/2, -z+1/2'], 'universal_h_m': 'B1211'}, {'hall': '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)', 'hermann_mauguin': 'C-1', 'hermann_mauguin_u': 'C-1', 'ncsym': ['x, y, z', '-x, -y, -z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'C-1', 'symops': ['x, y, z', 'x+1/2, y+1/2, z', '-x, -y, -z', '-x+1/2, -y+1/2, -z'], 'universal_h_m': 'C-1'}, {'hall': '-P 2yb (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'B121/m1', 'hermann_mauguin_u': 'B12_1/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'B2_1/m', 'symops': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y-1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y-1/2,z+1/2'], 'universal_h_m': 'B121/m1'}, {'hall': ' P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x,y+1/2,z+1/2'], 'universal_h_m': 'P1(-a,-b+c,b+c)'}, {'hall': ' P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x+1/2,y,z+1/2'], 'universal_h_m': 'P1(-a+c,-b,a+c)'}, {'hall': ' P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'P1(b+c,a+c,a+b)'}, {'hall': ' P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)', 'hermann_mauguin': 'P1', 'hermann_mauguin_u': 'P1', 'ncsym': ['x,y,z'], 'number': 1, 'point_group': '1', 'schoenflies': 'C1^1', 'short_h_m': 'P1', 'symops': ['x,y,z', 'x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y+1/2,z'], 'universal_h_m': 'P1(-a+b+c,a-b+c,a+b-c)'}, {'hall': '-P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)', 'hermann_mauguin': 'P-1', 'hermann_mauguin_u': 'P-1', 'ncsym': ['x,y,z', '-x,-y,-z'], 'number': 2, 'point_group': '-1', 'schoenflies': 'Ci^1', 'short_h_m': 'P-1', 'symops': ['x,y,z', '-x,-y,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,-z'], 'universal_h_m': 'P-1(-a+b+c,a-b+c,a+b-c)'}, {'hall': ' P 2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2'], 'universal_h_m': 'P121(2*a+c,b,c)'}, {'hall': ' C 2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'universal_h_m': 'C121(a,b,a+2*c)'}, {'hall': ' P 2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121', 'hermann_mauguin_u': 'P121', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 3, 'point_group': '2', 'schoenflies': 'C2^1', 'short_h_m': 'P2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z'], 'universal_h_m': 'P121(c,2*a+c,b)'}, {'hall': ' C 2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y,z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'C121(a+2*c,a,b)'}, {'hall': ' C 2y (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'C121(c-1/4,b-1/4,-a)'}, {'hall': ' C 2y (x+1/4,y+1/4,z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'universal_h_m': 'C121(a-1/4,b-1/4,c)'}, {'hall': ' C 2y (x+1/4,y+1/4,-x+z-1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'universal_h_m': 'C121(a+c-1/4,b-1/4,c)'}, {'hall': ' C 2y (x-1/2*z+1/4,y+1/4,1/2*z)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,y+1/2,-z'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'C121(a-1/4,b-1/4,a+2*c)'}, {'hall': ' C 2y (z,x+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(c-1/4,a-1/4,b)'}, {'hall': ' C 2y (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(-a-1/4,c-1/4,b)'}, {'hall': ' P 2yb (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P1211(c,2*a+c,b)'}, {'hall': ' C 2y (-x+z-1/4,x+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2'], 'universal_h_m': 'C121(c-1/4,a+c-1/4,b)'}, {'hall': ' C 2y (1/2*z,x-1/2*z+1/4,y+1/4)', 'hermann_mauguin': 'C121', 'hermann_mauguin_u': 'C121', 'ncsym': ['x,y,z', '-x,-y,z+1/2'], 'number': 5, 'point_group': '2', 'schoenflies': 'C2^3', 'short_h_m': 'C2', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'C121(a+2*c-1/4,a-1/4,b)'}, {'hall': ' P -2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P1m1(2*a+c,b,c)'}, {'hall': ' C -2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'C1m1(a,b,a+2*c)'}, {'hall': ' P -2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P1m1(c,2*a+c,b)'}, {'hall': ' C -2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'C1m1(a+2*c,a,b)'}, {'hall': ' P -2y (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P1m1', 'hermann_mauguin_u': 'P1m1', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 6, 'point_group': 'm', 'schoenflies': 'Cs^1', 'short_h_m': 'Pm', 'symops': ['x,y,z', '-x,y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'P1m1(b,c,2*a+c)'}, {'hall': ' C -2y (y,1/2*z,x-1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x,y,z', 'x,y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C1m1(b,a+2*c,a)'}, {'hall': ' C -2y (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C1m1(c-1/4,b-1/4,-a)'}, {'hall': ' P -2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P1c1(2*a+c,b,c)'}, {'hall': ' C -2y (x-1/2*z+1/4,y+1/4,1/2*z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C1m1(a-1/4,b-1/4,a+2*c)'}, {'hall': ' C -2y (x+1/4,y+1/4,-x+z-1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,-y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'C1m1(a+c-1/4,b-1/4,c)'}, {'hall': ' C -2y (x+1/4,y+1/4,z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,-y,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'C1m1(a-1/4,b-1/4,c)'}, {'hall': ' C -2y (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'C1m1(-a-1/4,c-1/4,b)'}, {'hall': ' P -2yc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z', 'x,y+1/2,-z'], 'universal_h_m': 'P1c1(c,2*a+c,b)'}, {'hall': ' C -2y (1/2*z,x-1/2*z+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'C1m1(a+2*c-1/4,a-1/4,b)'}, {'hall': ' C -2y (-x+z-1/4,x+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'C1m1(c-1/4,a+c-1/4,b)'}, {'hall': ' C -2y (z,x+1/4,y+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', 'x,y+1/2,-z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'C1m1(c-1/4,a-1/4,b)'}, {'hall': ' P -2yc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P1c1', 'hermann_mauguin_u': 'P1c1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 7, 'point_group': 'm', 'schoenflies': 'Cs^2', 'short_h_m': 'Pc', 'symops': ['x,y,z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'P1c1(b,c,2*a+c)'}, {'hall': ' C -2y (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,z'], 'universal_h_m': 'C1m1(b-1/4,-a-1/4,c)'}, {'hall': ' C -2y (y+1/4,1/2*z,x-1/2*z+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,z'], 'universal_h_m': 'C1m1(b-1/4,a+2*c-1/4,a)'}, {'hall': ' C -2y (y+1/4,-x+z-1/4,x+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y+1/2,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'C1m1(b-1/4,c-1/4,a+c)'}, {'hall': ' C -2y (y+1/4,z,x+1/4)', 'hermann_mauguin': 'C1m1', 'hermann_mauguin_u': 'C1m1', 'ncsym': ['x,y,z', '-x,y,z+1/2'], 'number': 8, 'point_group': 'm', 'schoenflies': 'Cs^3', 'short_h_m': 'Cm', 'symops': ['x,y,z', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'C1m1(b-1/4,c-1/4,a)'}, {'hall': '-P 2y (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P12/m1(2*a+c,b,c)'}, {'hall': '-C 2y (x-1/2*z,y,1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'C12/m1(a,b,a+2*c)'}, {'hall': '-P 2y (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'P12/m1(c,2*a+c,b)'}, {'hall': '-C 2y (1/2*z,x-1/2*z,y)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y,z', '-x,-y,-z', 'x,y,-z', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', 'x,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2'], 'universal_h_m': 'C12/m1(a+2*c,a,b)'}, {'hall': '-P 2y (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P12/m1', 'hermann_mauguin_u': 'P12/m1', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 10, 'point_group': '2/m', 'schoenflies': 'C2h^1', 'short_h_m': 'P2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'P12/m1(b,c,2*a+c)'}, {'hall': '-C 2y (y,1/2*z,x-1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z', '-x,-y,-z', '-x,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'C12/m1(b,a+2*c,a)'}, {'hall': '-C 2y (z,y-1/4,-x-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y,z+1/2'], 'universal_h_m': 'C12/m1(c-1/4,b+1/4,-a)'}, {'hall': '-C 2y (x+1/4,y-1/4,z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z'], 'universal_h_m': 'C12/m1(a-1/4,b+1/4,c)'}, {'hall': '-C 2y (x+1/4,y-1/4,-x+z-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'C12/m1(a+c-1/4,b+1/4,c)'}, {'hall': '-C 2y (x-1/2*z+1/4,y-1/4,1/2*z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,y+1/2,-z', '-x,-y,-z', 'x,-y+1/2,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,-y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'C12/m1(a-1/4,b+1/4,a+2*c)'}, {'hall': '-C 2y (z,x+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x,y+1/2,-z'], 'universal_h_m': 'C12/m1(c-1/4,a+1/4,b)'}, {'hall': '-C 2y (-x-1/4,z,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z'], 'universal_h_m': 'C12/m1(-a-1/4,c+1/4,b)'}, {'hall': '-P 2yb (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'P121/m1(c,2*a+c,b)'}, {'hall': '-C 2y (-x+z-1/4,x+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'C12/m1(c-1/4,a+c+1/4,b)'}, {'hall': '-C 2y (1/2*z,x-1/2*z+1/4,y-1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,-y,-z', 'x,y,-z+1/2'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,-y,-z', 'x,y+1/2,-z', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z'], 'universal_h_m': 'C12/m1(a+2*c-1/4,a+1/4,b)'}, {'hall': '-P 2yb (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P121/m1', 'hermann_mauguin_u': 'P12_1/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 11, 'point_group': '2/m', 'schoenflies': 'C2h^2', 'short_h_m': 'P2_1/m', 'symops': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'P121/m1(b,c,2*a+c)'}, {'hall': '-C 2y (y-1/4,z,x+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y,z+1/2'], 'universal_h_m': 'C12/m1(b-1/4,c+1/4,a)'}, {'hall': '-C 2y (y-1/4,-x-1/4,z)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y+1/2,z'], 'universal_h_m': 'C12/m1(b-1/4,-a+1/4,c)'}, {'hall': '-C 2y (y-1/4,-x+z-1/4,x+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'C12/m1(b-1/4,c+1/4,a+c)'}, {'hall': '-C 2y (y-1/4,1/2*z,x-1/2*z+1/4)', 'hermann_mauguin': 'C12/m1', 'hermann_mauguin_u': 'C12/m1', 'ncsym': ['x,y,z', 'x+1/2,-y,-z', '-x,-y,-z', '-x+1/2,y,z'], 'number': 12, 'point_group': '2/m', 'schoenflies': 'C2h^3', 'short_h_m': 'C2/m', 'symops': ['x,y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+1/2,y,z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', '-x,y,z+1/2', 'x+1/2,y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z'], 'universal_h_m': 'C12/m1(b-1/4,a+2*c+1/4,a)'}, {'hall': '-P 2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P12/c1(2*a+c,b,c)'}, {'hall': '-P 2yc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x+1/2,y,-z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x,-y,-z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z'], 'universal_h_m': 'P12/c1(c,2*a+c,b)'}, {'hall': '-P 2yc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y+1/2,z'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', 'x,-y+1/2,-z', '-x,-y,-z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', 'x,-y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'P12/c1(b,c,2*a+c)'}, {'hall': '-P 2ybc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P121/c1(2*a+c,b,c)'}, {'hall': '-P 2ybc (-1/2*x+z,1/2*x,y)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'P121/c1(c,2*a+c,b)'}, {'hall': '-P 2ybc (y,-1/2*x+z,1/2*x)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'P121/c1(b,c,2*a+c)'}, {'hall': ' A 2 -2 (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Amm2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2b (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,z', '-x,y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x,-y,z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Aem2(b,-a+1/4,c-1/4)'}, {'hall': ' I 2 -2a (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'Ima2(a-1/4,b-1/4,c+1/4)'}, {'hall': ' F 2 -2 (x,y+1/4,z+1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z', 'x,-y,z+1/2'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmm2(a,b-1/4,c-1/4)'}, {'hall': ' A 2 -2b (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y+1/2,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'Aem2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2 (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,z', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Amm2(b,-a+1/4,c-1/4)'}, {'hall': ' I 2 -2a (y+1/4,-x-1/4,z-1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Ima2(b-1/4,-a-1/4,c+1/4)'}, {'hall': ' F 2 -2 (x-1/4,y,z-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y,z+1/2', 'x,-y,z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', '-x,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmm2(a+1/4,b,c+1/4)'}, {'hall': ' A 2 -2b (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,y,z+1/2', 'x,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,y+1/2,z', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'Aem2(-a,c+1/4,b-1/4)'}, {'hall': ' A 2 -2 (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z'], 'universal_h_m': 'Amm2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2a (y+1/4,z-1/4,x+1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z'], 'universal_h_m': 'Ima2(b-1/4,c-1/4,a+1/4)'}, {'hall': ' F 2 -2 (y+1/4,z+1/4,x)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z', '-x,y+1/2,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2'], 'universal_h_m': 'Fmm2(b,c-1/4,a-1/4)'}, {'hall': ' A 2 -2 (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Amm2', 'hermann_mauguin_u': 'Amm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 38, 'point_group': 'mm2', 'schoenflies': 'C2v^14', 'short_h_m': 'Amm2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x,y,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Amm2(-a,c+1/4,b-1/4)'}, {'hall': ' A 2 -2b (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Aem2', 'hermann_mauguin_u': 'Aem2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 39, 'point_group': 'mm2', 'schoenflies': 'C2v^15', 'short_h_m': 'Aem2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Aem2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2a (-x-1/4,z-1/4,y+1/4)', 'hermann_mauguin': 'Ima2', 'hermann_mauguin_u': 'Ima2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 46, 'point_group': 'mm2', 'schoenflies': 'C2v^22', 'short_h_m': 'Ima2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,y,z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Ima2(-a-1/4,c-1/4,b+1/4)'}, {'hall': ' F 2 -2 (y,z-1/4,x-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y,z', '-x,y+1/2,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Fmm2(b+1/4,c,a+1/4)'}, {'hall': ' F 2 -2 (x-1/4,y-1/4,z+1/2)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmm2(a+1/4,b+1/4,c+1/2)'}, {'hall': ' F 2 -2 (y-1/4,z+1/2,x-1/4)', 'hermann_mauguin': 'Fmm2', 'hermann_mauguin_u': 'Fmm2', 'ncsym': ['x,y,z', 'x,y+1/2,-z', '-x,y+1/2,z', '-x,y,-z'], 'number': 42, 'point_group': 'mm2', 'schoenflies': 'C2v^18', 'short_h_m': 'Fmm2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y+1/2,z', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Fmm2(b+1/4,c+1/4,a+1/2)'}, {'hall': ' C 2 -2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', '-x,-y,z', '-x+1/2,y,z', 'x+1/2,-y,z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmm2(a-1/4,b-1/4,c)'}, {'hall': ' C 2 -2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', 'x,y,-z+1/2', '-x,y,z+1/2', '-x,y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Cmm2(b-1/4,c-1/4,a)'}, {'hall': ' A 2 -2ab (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Aea2(a,b+1/4,c-1/4)'}, {'hall': ' C 2c -2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', 'x+1/2,-y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b-1/4,-a-1/4,c)'}, {'hall': ' I 2 -2c (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Iba2(a-1/4,b-1/4,c+1/4)'}, {'hall': ' A 2 -2ab (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y+1/2,z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x,-y+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Aea2(b,-a+1/4,c-1/4)'}, {'hall': ' C 2c -2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x,-y+1/2,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmc21(a-1/4,b-1/4,c)'}, {'hall': ' C 2c -2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', '-x,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmc21(-a-1/4,c-1/4,b)'}, {'hall': ' A 2 -2ab (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Aea2(b,c+1/4,a-1/4)'}, {'hall': ' I 2 -2c (y+1/4,z-1/4,x+1/4)', 'hermann_mauguin': 'Iba2', 'hermann_mauguin_u': 'Iba2', 'ncsym': ['x,y,z', 'x,y+1/2,-z+1/2', '-x,y,z+1/2', '-x,y+1/2,-z'], 'number': 45, 'point_group': 'mm2', 'schoenflies': 'C2v^21', 'short_h_m': 'Iba2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Iba2(b-1/4,c-1/4,a+1/4)'}, {'hall': ' A 2 -2ab (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Aea2', 'hermann_mauguin_u': 'Aea2', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 41, 'point_group': 'mm2', 'schoenflies': 'C2v^17', 'short_h_m': 'Aea2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Aea2(-a,c+1/4,b-1/4)'}, {'hall': ' C 2c -2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x+1/2,y,-z', '-x+1/2,y+1/2,z', '-x,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', 'x+1/2,y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b-1/4,c-1/4,a)'}, {'hall': ' C 2 -2c (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ccc2(a-1/4,b-1/4,c)'}, {'hall': ' C 2 -2c (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Ccc2', 'hermann_mauguin_u': 'Ccc2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', '-x,y,-z'], 'number': 37, 'point_group': 'mm2', 'schoenflies': 'C2v^13', 'short_h_m': 'Ccc2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ccc2(b-1/4,c-1/4,a)'}, {'hall': ' A 2 -2a (x-1/4,y-1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', '-x,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ama2(a+1/4,b+1/4,c-1/4)'}, {'hall': ' C 2c -2 (x,y-1/4,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmc21(a,b+1/4,c)'}, {'hall': ' I 2 -2 (x,y+1/4,z)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Imm2(a,b-1/4,c)'}, {'hall': ' A 2 -2a (y-1/4,-x+1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b+1/4,-a+1/4,c-1/4)'}, {'hall': ' C 2c -2 (y-1/4,-x,z)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b,-a+1/4,c)'}, {'hall': ' I 2 -2 (x+1/4,y,z-1/4)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x+1/2,-y,z', '-x+1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Imm2(a-1/4,b,c+1/4)'}, {'hall': ' C 2c -2 (y-1/4,z,x)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', 'x,y,-z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmc21(b,c+1/4,a)'}, {'hall': ' A 2 -2a (y-1/4,z+1/4,x-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', 'x,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b+1/4,c+1/4,a-1/4)'}, {'hall': ' I 2 -2 (y+1/4,z,x)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', 'x,y,-z', '-x,y+1/2,z+1/2', '-x,y+1/2,-z+1/2'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z', '-x+1/2,y,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Imm2(b,c-1/4,a)'}, {'hall': ' A 2 -2a (-x+1/4,z+1/4,y-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x,y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Ama2(-a+1/4,c+1/4,b-1/4)'}, {'hall': ' C 2c -2 (-x,z,y-1/4)', 'hermann_mauguin': 'Cmc21', 'hermann_mauguin_u': 'Cmc2_1', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 36, 'point_group': 'mm2', 'schoenflies': 'C2v^12', 'short_h_m': 'Cmc2_1', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', '-x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmc21(-a,c+1/4,b)'}, {'hall': ' I 2 -2 (y,z-1/4,x+1/4)', 'hermann_mauguin': 'Imm2', 'hermann_mauguin_u': 'Imm2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z', '-x,y,z', '-x+1/2,y+1/2,-z'], 'number': 44, 'point_group': 'mm2', 'schoenflies': 'C2v^20', 'short_h_m': 'Imm2', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Imm2(b-1/4,c,a+1/4)'}, {'hall': ' A 2 -2a (x,y-1/4,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,-y+1/2,z', '-x+1/2,y,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Ama2(a,b+1/4,c-1/4)'}, {'hall': ' A 2 -2a (y-1/4,-x,z+1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', '-x,-y,z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b,-a+1/4,c-1/4)'}, {'hall': ' A 2 -2a (y-1/4,z+1/4,x)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-x,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x+1/2,y,-z', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Ama2(b,c+1/4,a-1/4)'}, {'hall': ' A 2 -2a (-x,z+1/4,y-1/4)', 'hermann_mauguin': 'Ama2', 'hermann_mauguin_u': 'Ama2', 'ncsym': ['x,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z'], 'number': 40, 'point_group': 'mm2', 'schoenflies': 'C2v^16', 'short_h_m': 'Ama2', 'symops': ['x,y,z', '-x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', '-x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Ama2(-a,c+1/4,b-1/4)'}, {'hall': '-C 2 2c (z+1/4,x,y)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,z', '-x+1/2,-y,-z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x,y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2'], 'universal_h_m': 'Cccm(c,a,b-1/4)'}, {'hall': '-C 2 2c (y,z+1/4,x)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,z', 'x,-y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,y,z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2'], 'universal_h_m': 'Cccm(b,c,a-1/4)'}, {'hall': '-C 2 2c (x,y,z+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Cccm(a,b,c-1/4)'}, {'hall': '-F 2 2 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a-1/4,b-1/4,c-1/4)'}, {'hall': '-C 2 2c (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cccm(c-1/4,a-1/4,b)'}, {'hall': '-C 2 2c (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y,-z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cccm(b-1/4,c-1/4,a)'}, {'hall': '-C 2 2c (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cccm', 'hermann_mauguin_u': 'Cccm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 66, 'point_group': 'mmm', 'schoenflies': 'D2h^20', 'short_h_m': 'Cccm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cccm(a-1/4,b-1/4,c)'}, {'hall': '-I 2 2 (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Immm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-F 2 2 (x-1/4,y-1/4,z)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y,-z', '-x,y,z+1/2', 'x,-y,z+1/2'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a+1/4,b+1/4,c)'}, {'hall': '-F 2 2 (x+1/2,y-1/4,z-1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z', 'x+1/2,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x,-y+1/2,z', 'x,y+1/2,z+1/2', '-x,-y,z+1/2', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Fmmm(a+1/2,b+1/4,c+1/4)'}, {'hall': '-F 2 2 (x+1/4,y+1/2,z-1/4)', 'hermann_mauguin': 'Fmmm', 'hermann_mauguin_u': 'Fmmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x,-y,z'], 'number': 69, 'point_group': 'mmm', 'schoenflies': 'D2h^23', 'short_h_m': 'Fmmm', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y,z', 'x,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Fmmm(a-1/4,b+1/2,c+1/4)'}, {'hall': '-I 2 2c (x,y,z-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'Ibam(a,b,c+1/4)'}, {'hall': '-C 2 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmmm(a-1/4,b-1/4,c)'}, {'hall': '-I 2 2c (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,-y,z'], 'universal_h_m': 'Ibam(a+1/4,b-1/4,c+1/4)'}, {'hall': '-I 2 2c (z-1/4,x,y)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,z', '-x+1/2,-y,-z', '-x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x,y+1/2,-z+1/2'], 'universal_h_m': 'Ibam(c,a,b+1/4)'}, {'hall': '-C 2 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x,y,z', 'x,-y+1/2,z', 'x,y,-z+1/2', 'x,y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z', '-x,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Cmmm(c-1/4,a-1/4,b)'}, {'hall': '-I 2 2c (z-1/4,x-1/4,y+1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', 'x,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,z', '-x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x,y+1/2,z+1/2', 'x,-y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Ibam(c+1/4,a-1/4,b+1/4)'}, {'hall': '-I 2 2c (y,z-1/4,x)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x,y,-z', '-x,-y,z', 'x,-y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,z', 'x,y+1/2,-z', '-x,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z+1/2', '-x+1/2,y,z+1/2'], 'universal_h_m': 'Ibam(b,c,a+1/4)'}, {'hall': '-C 2 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmmm', 'hermann_mauguin_u': 'Cmmm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 65, 'point_group': 'mmm', 'schoenflies': 'D2h^19', 'short_h_m': 'Cmmm', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y,z', 'x,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,y,z+1/2', '-x,y,-z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Cmmm(b-1/4,c-1/4,a)'}, {'hall': '-I 2 2c (y+1/4,z-1/4,x-1/4)', 'hermann_mauguin': 'Ibam', 'hermann_mauguin_u': 'Ibam', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 72, 'point_group': 'mmm', 'schoenflies': 'D2h^26', 'short_h_m': 'Ibam', 'symops': ['x,y,z', '-x+1/2,y,-z+1/2', '-x+1/2,-y,z', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'x,-y+1/2,z', 'x,y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x,y+1/2,-z', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z', '-x,y,z+1/2'], 'universal_h_m': 'Ibam(b+1/4,c-1/4,a+1/4)'}, {'hall': '-C 2c 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z', 'x,y,-z+1/2', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y,-z', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,-z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b-1/4,c-1/4,a)'}, {'hall': '-C 2c 2 (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y+1/2,z', '-x+1/2,y,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x,y,-z+1/2', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,-y,z+1/2', '-x+1/2,y+1/2,-z', '-x,-y,-z', '-x+1/2,y+1/2,z+1/2', 'x,y+1/2,-z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(c-1/4,b-1/4,-a)'}, {'hall': '-C 2c 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(a-1/4,b-1/4,c)'}, {'hall': '-C 2c 2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z+1/2', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,z', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y,-z', '-x,-y+1/2,z+1/2', '-x,-y,-z', 'x+1/2,-y+1/2,z+1/2', '-x,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(-a-1/4,c-1/4,b)'}, {'hall': '-C 2c 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z+1/2', '-x,y,-z+1/2', '-x+1/2,-y+1/2,z', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', '-x+1/2,-y,z+1/2', '-x,-y,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(c-1/4,a-1/4,b)'}, {'hall': '-C 2c 2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/2,y,-z', 'x,-y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y,-z+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b-1/4,-a-1/4,c)'}, {'hall': '-C 2ac 2 (z,x+1/4,y+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z', '-x+1/2,y,z+1/2', 'x,-y,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x,y,-z+1/2', '-x+1/2,-y,z', '-x,-y+1/2,-z+1/2', '-x+1/2,y+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y+1/2,-z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', '-x+1/2,y,z+1/2', 'x,-y,z+1/2', 'x+1/2,y,-z'], 'universal_h_m': 'Cmce(c-1/4,a-1/4,b)'}, {'hall': '-C 2ac 2 (-x-1/4,z,y+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x,-y,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z', '-x,y,z+1/2', 'x,-y+1/2,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', 'x,-y,-z+1/2', '-x,-y+1/2,z', '-x+1/2,-y,-z+1/2', 'x+1/2,-y+1/2,z', '-x+1/2,y,z', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,-y,-z', '-x+1/2,-y+1/2,z+1/2', '-x,-y,-z', 'x,-y+1/2,z+1/2', '-x,y,z+1/2', 'x,y+1/2,-z'], 'universal_h_m': 'Cmce(-a-1/4,c-1/4,b)'}, {'hall': '-C 2ac 2 (y+1/4,z,x+1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y,-z', 'x+1/2,y,-z', '-x,y+1/2,z', 'x+1/2,-y+1/2,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,z', 'x,-y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x,-y+1/2,z+1/2', 'x,y,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,-y+1/2,z', 'x+1/2,y,-z', '-x,y+1/2,z'], 'universal_h_m': 'Cmce(b-1/4,c-1/4,a)'}, {'hall': '-C 2ac 2 (y+1/4,-x-1/4,z)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x,-y,-z+1/2', '-x+1/2,y,-z', '-x,-y,-z', 'x+1/2,y,-z+1/2', '-x,y,z+1/2', 'x+1/2,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x+1/2,y,-z', 'x,-y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x,y+1/2,-z+1/2', 'x,-y+1/2,z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z', 'x+1/2,y,-z+1/2', 'x+1/2,-y,z', '-x,y,z+1/2'], 'universal_h_m': 'Cmce(b-1/4,-a-1/4,c)'}, {'hall': '-C 2ac 2 (x+1/4,y+1/4,z)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,-y,z+1/2'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z', '-x,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,y,-z+1/2', '-x+1/2,y,z', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', 'x,y+1/2,-z+1/2', '-x,y+1/2,z', 'x,-y,z+1/2'], 'universal_h_m': 'Cmce(a-1/4,b-1/4,c)'}, {'hall': '-C 2ac 2 (z,y+1/4,-x-1/4)', 'hermann_mauguin': 'Cmce', 'hermann_mauguin_u': 'Cmce', 'ncsym': ['x,y,z', '-x,-y+1/2,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y,-z', '-x,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z'], 'number': 64, 'point_group': 'mmm', 'schoenflies': 'D2h^18', 'short_h_m': 'Cmce', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x,-y+1/2,z', '-x+1/2,y,-z', '-x,-y+1/2,-z+1/2', '-x+1/2,y,z+1/2', 'x,y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y,z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x,-y,-z', '-x+1/2,y+1/2,z', 'x,y+1/2,-z', 'x+1/2,-y,z'], 'universal_h_m': 'Cmce(c-1/4,b-1/4,-a)'}, {'hall': '-C 2c 2 (z-1/4,x+1/2,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y,-z+1/2', '-x+1/2,y,-z+1/2', '-x,-y,z', '-x+1/2,-y,-z+1/2', '-x,y,z', 'x,-y,z', 'x+1/2,y,-z+1/2', 'x,y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x,-y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', '-x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(c+1/2,a-1/4,b+1/4)'}, {'hall': '-C 2c 2 (-x+1/2,z-1/4,y+1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', '-x,-y,z', '-x,-y+1/2,-z+1/2', 'x,-y,z', '-x,y,z', 'x,y+1/2,-z+1/2', 'x+1/2,y,z+1/2', '-x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y,z+1/2', '-x+1/2,-y+1/2,-z', 'x+1/2,-y,z+1/2', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Cmcm(-a+1/2,c-1/4,b+1/4)'}, {'hall': '-I 2 2 (x,y,z+1/4)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x,y,z', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y,z', 'x,-y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z+1/2', 'x,y,-z+1/2', '-x,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm(a,b,c-1/4)'}, {'hall': '-C 2c 2 (y+1/4,z-1/4,x+1/2)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,z', 'x,-y,-z', '-x+1/2,-y+1/2,-z', 'x,-y,z', 'x,y,-z', '-x+1/2,y+1/2,z', 'x+1/2,y,z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,-z+1/2', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b+1/2,c-1/4,a+1/4)'}, {'hall': '-C 2c 2 (y+1/4,-x+1/2,z-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x+1/2,-y,z+1/2', '-x+1/2,y,-z+1/2', 'x,-y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', 'x,-y,z', '-x+1/2,y,z+1/2', 'x+1/2,y+1/2,z', '-x,-y+1/2,z+1/2', '-x,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z', 'x+1/2,-y+1/2,z', '-x,y+1/2,z+1/2'], 'universal_h_m': 'Cmcm(b+1/2,-a-1/4,c+1/4)'}, {'hall': '-I 2 2 (x+1/4,y,z)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y,-z', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y+1/2,z+1/2', 'x,-y,z'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x+1/2,-y,z', 'x,-y,-z', '-x+1/2,y,-z', '-x+1/2,-y,-z', 'x,y,-z', '-x+1/2,y,z', 'x,-y,z', 'x+1/2,y+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'Immm(a-1/4,b,c)'}, {'hall': '-C 2c 2 (z-1/4,y+1/4,-x+1/2)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', 'x+1/2,-y+1/2,-z', '-x+1/2,-y+1/2,z', '-x,y,-z', '-x+1/2,-y+1/2,-z', '-x,y,z', 'x,y,-z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,-y,z+1/2', '-x,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', '-x,y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(c+1/2,b-1/4,-a+1/4)'}, {'hall': '-C 2c 2 (x+1/2,y+1/4,z-1/4)', 'hermann_mauguin': 'Cmcm', 'hermann_mauguin_u': 'Cmcm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 63, 'point_group': 'mmm', 'schoenflies': 'D2h^17', 'short_h_m': 'Cmcm', 'symops': ['x,y,z', '-x,-y+1/2,z+1/2', 'x,-y+1/2,-z+1/2', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'x,y,-z', '-x,y,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z', '-x+1/2,y+1/2,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Cmcm(a+1/2,b-1/4,c+1/4)'}, {'hall': '-I 2 2 (x,y+1/4,z)', 'hermann_mauguin': 'Immm', 'hermann_mauguin_u': 'Immm', 'ncsym': ['x,y,z', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x,y,-z', '-x+1/2,-y,-z+1/2', 'x,y,-z', '-x,y,z', 'x+1/2,-y,z+1/2'], 'number': 71, 'point_group': 'mmm', 'schoenflies': 'D2h^25', 'short_h_m': 'Immm', 'symops': ['x,y,z', '-x,-y+1/2,z', 'x,-y+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'x,y,-z', '-x,y,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x+1/2,-y,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'Immm(a,b-1/4,c)'}, {'hall': '-I 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2'], 'universal_h_m': 'I4/m(a+b,-a+b,c)'}, {'hall': '-P 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z'], 'universal_h_m': 'P4/m(a+b,-a+b,c)'}, {'hall': '-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2'], 'universal_h_m': 'I4/m(a+b+1/2,-a+b,c)'}, {'hall': '-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2'], 'universal_h_m': 'P42/m(a+b,-a+b,c)'}, {'hall': '-I 4 (x+1/2,y,z)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2'], 'universal_h_m': 'I4/m(a+1/2,b,c)'}, {'hall': '-I 4 (x+1/2,y,z+1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'I4/m(a+1/2,b,c-1/4)'}, {'hall': '-P 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/m', 'hermann_mauguin_u': 'P4/m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'number': 83, 'point_group': '4/m', 'schoenflies': 'C4h^1', 'short_h_m': 'P4/m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'universal_h_m': 'P4/m(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z'], 'universal_h_m': 'I4/m(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)', 'hermann_mauguin': 'I4/m', 'hermann_mauguin_u': 'I4/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 87, 'point_group': '4/m', 'schoenflies': 'C4h^5', 'short_h_m': 'I4/m', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z'], 'universal_h_m': 'I4/m(a+b+1/2,-a+b,c-1/4)'}, {'hall': '-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z'], 'universal_h_m': 'P42/m(a+b,-a+b,c-1/4)'}, {'hall': '-P 4c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/m', 'hermann_mauguin_u': 'P4_2/m', 'ncsym': ['x,y,z', '-y,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z+1/2'], 'number': 84, 'point_group': '4/m', 'schoenflies': 'C4h^2', 'short_h_m': 'P4_2/m', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2'], 'universal_h_m': 'P42/m(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'y+1/2,x,z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y,z+1/2', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'I4/mmm(a+b,-a+b,c)'}, {'hall': '-P 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'y,x,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z', '-x,y,z', '-y,-x,z', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P4/mmm(a+b,-a+b,c)'}, {'hall': '-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z+1/2', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y,-z', 'y+1/2,x,-z', '-x+1/2,y,-z', '-x+1/2,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x,-z+1/2', 'y+1/2,x,z', '-x+1/2,y,z', '-y+1/2,-x,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y+1/2,-z', 'y,x+1/2,-z', '-x,y+1/2,-z', '-x,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', 'y,x+1/2,z', '-x,y+1/2,z', '-y,-x+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'I4/mcm(a+b,-a+b,c)'}, {'hall': '-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z+1/2', 'x,-y,-z+1/2', 'y,x,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b,c)'}, {'hall': '-I 4 2c (x,y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm(a,b,c+1/4)'}, {'hall': '-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'y,x,z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2', 'y+1/2,x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'I4/mmm(a+b+1/2,-a+b,c)'}, {'hall': '-P 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/mmm', 'hermann_mauguin_u': 'P4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 123, 'point_group': '4/mmm', 'schoenflies': 'D4h^1', 'short_h_m': 'P4/mmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'y,x,z', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-y,-x,-z', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z'], 'universal_h_m': 'P4/mmm(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2c (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z', 'y,x,-z', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'y,x,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z'], 'universal_h_m': 'I4/mcm(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y,-z', '-y+1/2,x,-z', 'y+1/2,x,z', '-x+1/2,y,z', '-y+1/2,-x,z', 'x+1/2,-y,z', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y+1/2,-z', '-y,x+1/2,-z', 'y,x+1/2,z', '-x,y+1/2,z', '-y,-x+1/2,z', 'x,-y+1/2,z'], 'universal_h_m': 'I4/mcm(a+b,-a+b,c+1/4)'}, {'hall': '-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-y,-x,-z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z+1/2', '-y,-x,z+1/2', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b,c+1/4)'}, {'hall': '-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x,-z', 'x,y,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', 'y,x,z+1/2', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y+1/2,-z', 'y,x+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', 'y,x+1/2,z', '-x,y,z', '-y+1/2,-x,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y+1/2,-z+1/2', '-y,x,-z+1/2', 'y+1/2,x,z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z'], 'universal_h_m': 'I4/mcm(a+b+1/2,-a+b,c)'}, {'hall': '-P 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P4/mcc', 'hermann_mauguin_u': 'P4/mcc', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 124, 'point_group': '4/mmm', 'schoenflies': 'D4h^2', 'short_h_m': 'P4/mcc', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y,-z', '-y+1/2,x,-z', 'y,x,z+1/2', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P4/mcc(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (x+1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'I4/mmm(a-1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2 (x+1/2,y,z+1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/2,b,c-1/4)'}, {'hall': '-I 4 2c (x+1/2,y,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y+1/2,-z', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z', 'x+1/2,-y+1/2,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/2,b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'y,x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b,c)'}, {'hall': '-I 4 2 (x+1/2,y,z)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-y,-x,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'y,x,z+1/2'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', '-x,y,z', '-y+1/2,-x+1/2,z', 'x,-y,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/2,b,c)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', 'y,x,z', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z', '-y+1/2,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b,c)'}, {'hall': '-I 4 2c (x+1/2,y,z)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z+1/2', 'x,y,-z', '-y,x,-z+1/2', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'y,x,z'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y+1/2,x+1/2,z', '-x,-y,z', 'y+1/2,-x+1/2,z', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y,-z', '-y+1/2,x+1/2,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y+1/2,z+1/2', 'y,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z+1/2', '-x+1/2,y+1/2,z', '-y,-x,z', 'x+1/2,-y+1/2,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/2,b,c)'}, {'hall': '-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'y,x,z+1/2', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z+1/2', 'x+1/2,-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x,y,-z+1/2', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'y,x+1/2,z', '-x,y,z', '-y+1/2,-x,z', 'x+1/2,-y+1/2,z', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x,-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z', 'y+1/2,x,z', '-x+1/2,y+1/2,z', '-y,-x+1/2,z', 'x,-y,z'], 'universal_h_m': 'I4/mcm(a+b+1/2,-a+b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z', 'y,x,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z', 'x,-y,-z+1/2', 'y,x,-z', '-x,y,-z+1/2', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'y,x,z+1/2', '-x,y,z', '-y,-x,z+1/2', 'x,-y,z', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x+1/2,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+1/2,y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b,c+1/4)'}, {'hall': '-P 4c 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/mcm', 'hermann_mauguin_u': 'P4_2/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 132, 'point_group': '4/mmm', 'schoenflies': 'D4h^10', 'short_h_m': 'P4_2/mcm', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'y,x,z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z+1/2', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-y,-x,-z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z'], 'universal_h_m': 'P42/mcm(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2c (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mcm', 'hermann_mauguin_u': 'I4/mcm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z', 'y,x,-z+1/2', '-x+1/2,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z+1/2', 'x+1/2,-y,z', 'y+1/2,x+1/2,z+1/2'], 'number': 140, 'point_group': '4/mmm', 'schoenflies': 'D4h^18', 'short_h_m': 'I4/mcm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', 'x,-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+1/2,y,-z', '-y,-x,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', '-x+1/2,y,z+1/2', '-y,-x,z+1/2', 'x,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x,z+1/2', '-x,-y,z+1/2', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'y,x,z'], 'universal_h_m': 'I4/mcm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', '-y,-x,-z+1/2', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'x+1/2,y+1/2,z', '-y+1/2,x,z', '-x,-y,z', 'y,-x+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y,-z+1/2', 'y,x,-z+1/2', '-x,y+1/2,-z+1/2', '-x,-y,-z+1/2', 'y,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x,-z+1/2', 'y,x,z', '-x,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y,z', 'x+1/2,y,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x,z+1/2', '-y+1/2,-x,-z', 'x+1/2,-y+1/2,-z', 'y,x+1/2,-z', '-x,y,-z', '-x,-y+1/2,-z', 'y,-x,-z', 'x+1/2,y,-z', '-y+1/2,x+1/2,-z', 'y,x+1/2,z+1/2', '-x,y,z+1/2', '-y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y+1/2,z+1/2', '-y,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x+1/2,z+1/2', '-y,-x+1/2,-z', 'x,-y,-z', 'y+1/2,x,-z', '-x+1/2,y+1/2,-z', '-x+1/2,-y,-z', 'y+1/2,-x+1/2,-z', 'x,y+1/2,-z', '-y,x,-z', 'y+1/2,x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x,-y,z+1/2'], 'universal_h_m': 'I4/mmm(a+b+1/2,-a+b,c-1/4)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y,x,z+1/2', '-x,-y,z', 'y,-x,z+1/2', '-y,-x,-z+1/2', 'x,-y,-z', 'y,x,-z+1/2', '-x,y,-z', '-x,-y,-z+1/2', 'y,-x,-z', 'x,y,-z+1/2', '-y,x,-z', 'y,x,z', '-x,y,z+1/2', '-y,-x,z', 'x,-y,z+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,-z', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z', 'y+1/2,x+1/2,z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b,c-1/4)'}, {'hall': '-P 4c 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)', 'hermann_mauguin': 'P42/mmc', 'hermann_mauguin_u': 'P4_2/mmc', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 131, 'point_group': '4/mmm', 'schoenflies': 'D4h^9', 'short_h_m': 'P4_2/mmc', 'symops': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-x+1/2,-y+1/2,-z', 'y,-x+1/2,-z+1/2', 'x,y,-z', '-y+1/2,x,-z+1/2', 'y,x,z', '-x+1/2,y,z+1/2', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z+1/2', 'x+1/2,y+1/2,z', '-y,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x,z+1/2', '-y,-x,-z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2'], 'universal_h_m': 'P42/mmc(a+b,-a+b+1/2,c)'}, {'hall': '-I 4 2 (x-1/4,y+1/4,z-1/4)', 'hermann_mauguin': 'I4/mmm', 'hermann_mauguin_u': 'I4/mmm', 'ncsym': ['x,y,z', '-y+1/2,x,z+1/2', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z+1/2', 'x,-y+1/2,-z+1/2', 'y,x,-z', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z+1/2', '-x,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z'], 'number': 139, 'point_group': '4/mmm', 'schoenflies': 'D4h^17', 'short_h_m': 'I4/mmm', 'symops': ['x,y,z', '-y,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x,z', 'x,-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-y,-x,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x,-z+1/2', 'x,y,-z+1/2', '-y,x+1/2,-z+1/2', '-x+1/2,y,z', '-y,-x,z', 'x,-y+1/2,z', 'y+1/2,x+1/2,z', 'x+1/2,y+1/2,z+1/2', '-y+1/2,x,z+1/2', '-x,-y,z+1/2', 'y,-x+1/2,z+1/2', 'x+1/2,-y,-z', 'y,x,-z', '-x,y+1/2,-z', '-y+1/2,-x+1/2,-z', '-x,-y,-z', 'y,-x+1/2,-z', 'x+1/2,y+1/2,-z', '-y+1/2,x,-z', '-x,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y,z+1/2', 'y,x,z+1/2'], 'universal_h_m': 'I4/mmm(a+1/4,b-1/4,c+1/4)'}, {'hall': '-P 6 (1/2*x,1/2*y,1/2*z)', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'x,y,z+1/2', 'x-y,x,z+1/2', '-y,x-y,z+1/2', '-x,-y,z+1/2', '-x+y,-x,z+1/2', 'y,-x+y,z+1/2', '-x,-y,-z+1/2', '-x+y,-x,-z+1/2', 'y,-x+y,-z+1/2', 'x,y,-z+1/2', 'x-y,x,-z+1/2', '-y,x-y,-z+1/2', 'x+1/2,y,z+1/2', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z+1/2', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z+1/2', 'y+1/2,-x+y,z+1/2', '-x+1/2,-y,-z+1/2', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z+1/2', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z+1/2', '-y+1/2,x-y,-z+1/2', 'x,y+1/2,z+1/2', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z+1/2', 'y,-x+y+1/2,z+1/2', '-x,-y+1/2,-z+1/2', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z+1/2', '-y,x-y+1/2,-z+1/2', 'x+1/2,y+1/2,z+1/2', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z+1/2', 'y+1/2,-x+y+1/2,z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z+1/2', '-y+1/2,x-y+1/2,-z+1/2'], 'universal_h_m': 'P6/m(2*a,2*b,2*c)'}, {'hall': '-P 6 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/m', 'hermann_mauguin_u': 'P6/m', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z'], 'number': 175, 'point_group': '6/m', 'schoenflies': 'C6h^1', 'short_h_m': 'P6/m', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z'], 'universal_h_m': 'P6/m(2*a,2*b,c)'}, {'hall': '-P 6c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/m', 'hermann_mauguin_u': 'P6_3/m', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2'], 'number': 176, 'point_group': '6/m', 'schoenflies': 'C6h^2', 'short_h_m': 'P6_3/m', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2'], 'universal_h_m': 'P63/m(2*a,2*b,c)'}, {'hall': '-P 6 2 (1/2*x,1/2*y,1/2*z)', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z', 'y+1/2,x,-z', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z', '-x+y+1/2,y,z', '-x+1/2,-x+y,z', '-y+1/2,-x,z', 'x-y+1/2,-y,z', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z', 'y,x+1/2,-z', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z', '-x+y,y+1/2,z', '-x,-x+y+1/2,z', '-y,-x+1/2,z', 'x-y,-y+1/2,z', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z', 'x,y,z+1/2', 'x-y,x,z+1/2', '-y,x-y,z+1/2', '-x,-y,z+1/2', '-x+y,-x,z+1/2', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z+1/2', '-x+y,-x,-z+1/2', 'y,-x+y,-z+1/2', 'x,y,-z+1/2', 'x-y,x,-z+1/2', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2', 'x+1/2,y,z+1/2', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z+1/2', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z+1/2', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z+1/2', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z+1/2', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z+1/2', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z+1/2', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z+1/2', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z+1/2', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z+1/2', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z+1/2', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z+1/2', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z+1/2', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z+1/2', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z+1/2', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z+1/2', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z+1/2', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P6/mmm(2*a,2*b,2*c)'}, {'hall': '-P 6 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/mmm', 'hermann_mauguin_u': 'P6/mmm', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z'], 'number': 191, 'point_group': '6/mmm', 'schoenflies': 'D6h^1', 'short_h_m': 'P6/mmm', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z', 'x-y,-y,-z', 'x,x-y,-z', 'y,x,-z', '-x+y,y,-z', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z', '-x+y,y,z', '-x,-x+y,z', '-y,-x,z', 'x-y,-y,z', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z', 'y+1/2,x,-z', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z', '-x+y+1/2,y,z', '-x+1/2,-x+y,z', '-y+1/2,-x,z', 'x-y+1/2,-y,z', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z', 'y,x+1/2,-z', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z', '-x+y,y+1/2,z', '-x,-x+y+1/2,z', '-y,-x+1/2,z', 'x-y,-y+1/2,z', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z'], 'universal_h_m': 'P6/mmm(2*a,2*b,c)'}, {'hall': '-P 6 2c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P6/mcc', 'hermann_mauguin_u': 'P6/mcc', 'ncsym': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2'], 'number': 192, 'point_group': '6/mmm', 'schoenflies': 'D6h^2', 'short_h_m': 'P6/mcc', 'symops': ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-y,-x,-z+1/2', 'x-y,-y,-z+1/2', 'x,x-y,-z+1/2', 'y,x,-z+1/2', '-x+y,y,-z+1/2', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', 'y,x,z+1/2', '-x+y,y,z+1/2', '-x,-x+y,z+1/2', '-y,-x,z+1/2', 'x-y,-y,z+1/2', 'x,x-y,z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z', '-y+1/2,x-y,z', '-x+1/2,-y,z', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z', 'y+1/2,-x+y,-z', 'x+1/2,y,-z', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z', '-y,x-y+1/2,z', '-x,-y+1/2,z', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z', 'y,-x+y+1/2,-z', 'x,y+1/2,-z', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P6/mcc(2*a,2*b,c)'}, {'hall': '-P 6c 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/mcm', 'hermann_mauguin_u': 'P6_3/mcm', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2'], 'number': 193, 'point_group': '6/mmm', 'schoenflies': 'D6h^3', 'short_h_m': 'P6_3/mcm', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z', 'x-y,-y,-z+1/2', 'x,x-y,-z', 'y,x,-z+1/2', '-x+y,y,-z', '-x,-x+y,-z+1/2', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z', '-x+y,y,z+1/2', '-x,-x+y,z', '-y,-x,z+1/2', 'x-y,-y,z', 'x,x-y,z+1/2', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z', 'x-y+1/2,-y,-z+1/2', 'x+1/2,x-y,-z', 'y+1/2,x,-z+1/2', '-x+y+1/2,y,-z', '-x+1/2,-x+y,-z+1/2', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z', '-x+y+1/2,y,z+1/2', '-x+1/2,-x+y,z', '-y+1/2,-x,z+1/2', 'x-y+1/2,-y,z', 'x+1/2,x-y,z+1/2', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z', 'x-y,-y+1/2,-z+1/2', 'x,x-y+1/2,-z', 'y,x+1/2,-z+1/2', '-x+y,y+1/2,-z', '-x,-x+y+1/2,-z+1/2', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z', '-x+y,y+1/2,z+1/2', '-x,-x+y+1/2,z', '-y,-x+1/2,z+1/2', 'x-y,-y+1/2,z', 'x,x-y+1/2,z+1/2', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z', 'x-y+1/2,-y+1/2,-z+1/2', 'x+1/2,x-y+1/2,-z', 'y+1/2,x+1/2,-z+1/2', '-x+y+1/2,y+1/2,-z', '-x+1/2,-x+y+1/2,-z+1/2', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z', '-x+y+1/2,y+1/2,z+1/2', '-x+1/2,-x+y+1/2,z', '-y+1/2,-x+1/2,z+1/2', 'x-y+1/2,-y+1/2,z', 'x+1/2,x-y+1/2,z+1/2'], 'universal_h_m': 'P63/mcm(2*a,2*b,c)'}, {'hall': '-P 6c 2c (1/2*x,1/2*y,z)', 'hermann_mauguin': 'P63/mmc', 'hermann_mauguin_u': 'P6_3/mmc', 'ncsym': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z'], 'number': 194, 'point_group': '6/mmm', 'schoenflies': 'D6h^4', 'short_h_m': 'P6_3/mmc', 'symops': ['x,y,z', 'x-y,x,z+1/2', '-y,x-y,z', '-x,-y,z+1/2', '-x+y,-x,z', 'y,-x+y,z+1/2', '-y,-x,-z+1/2', 'x-y,-y,-z', 'x,x-y,-z+1/2', 'y,x,-z', '-x+y,y,-z+1/2', '-x,-x+y,-z', '-x,-y,-z', '-x+y,-x,-z+1/2', 'y,-x+y,-z', 'x,y,-z+1/2', 'x-y,x,-z', '-y,x-y,-z+1/2', 'y,x,z+1/2', '-x+y,y,z', '-x,-x+y,z+1/2', '-y,-x,z', 'x-y,-y,z+1/2', 'x,x-y,z', 'x+1/2,y,z', 'x-y+1/2,x,z+1/2', '-y+1/2,x-y,z', '-x+1/2,-y,z+1/2', '-x+y+1/2,-x,z', 'y+1/2,-x+y,z+1/2', '-y+1/2,-x,-z+1/2', 'x-y+1/2,-y,-z', 'x+1/2,x-y,-z+1/2', 'y+1/2,x,-z', '-x+y+1/2,y,-z+1/2', '-x+1/2,-x+y,-z', '-x+1/2,-y,-z', '-x+y+1/2,-x,-z+1/2', 'y+1/2,-x+y,-z', 'x+1/2,y,-z+1/2', 'x-y+1/2,x,-z', '-y+1/2,x-y,-z+1/2', 'y+1/2,x,z+1/2', '-x+y+1/2,y,z', '-x+1/2,-x+y,z+1/2', '-y+1/2,-x,z', 'x-y+1/2,-y,z+1/2', 'x+1/2,x-y,z', 'x,y+1/2,z', 'x-y,x+1/2,z+1/2', '-y,x-y+1/2,z', '-x,-y+1/2,z+1/2', '-x+y,-x+1/2,z', 'y,-x+y+1/2,z+1/2', '-y,-x+1/2,-z+1/2', 'x-y,-y+1/2,-z', 'x,x-y+1/2,-z+1/2', 'y,x+1/2,-z', '-x+y,y+1/2,-z+1/2', '-x,-x+y+1/2,-z', '-x,-y+1/2,-z', '-x+y,-x+1/2,-z+1/2', 'y,-x+y+1/2,-z', 'x,y+1/2,-z+1/2', 'x-y,x+1/2,-z', '-y,x-y+1/2,-z+1/2', 'y,x+1/2,z+1/2', '-x+y,y+1/2,z', '-x,-x+y+1/2,z+1/2', '-y,-x+1/2,z', 'x-y,-y+1/2,z+1/2', 'x,x-y+1/2,z', 'x+1/2,y+1/2,z', 'x-y+1/2,x+1/2,z+1/2', '-y+1/2,x-y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+y+1/2,-x+1/2,z', 'y+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'x-y+1/2,-y+1/2,-z', 'x+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,-z', '-x+y+1/2,y+1/2,-z+1/2', '-x+1/2,-x+y+1/2,-z', '-x+1/2,-y+1/2,-z', '-x+y+1/2,-x+1/2,-z+1/2', 'y+1/2,-x+y+1/2,-z', 'x+1/2,y+1/2,-z+1/2', 'x-y+1/2,x+1/2,-z', '-y+1/2,x-y+1/2,-z+1/2', 'y+1/2,x+1/2,z+1/2', '-x+y+1/2,y+1/2,z', '-x+1/2,-x+y+1/2,z+1/2', '-y+1/2,-x+1/2,z', 'x-y+1/2,-y+1/2,z+1/2', 'x+1/2,x-y+1/2,z'], 'universal_h_m': 'P63/mmc(2*a,2*b,c)'}, {'hall': '-F 2 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fm-3', 'hermann_mauguin_u': 'Fm-3', 'ncsym': ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'z,x,y', '-z,-x,y', 'z,-x,-y', '-z,x,-y', 'y,z,x', 'y,-z,-x', '-y,z,-x', '-y,-z,x', '-x+1/2,-y+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2'], 'number': 202, 'point_group': 'm-3', 'schoenflies': 'Th^3', 'short_h_m': 'Fm-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'z,x,-y+1/2', '-z+1/2,x,y', 'z,-x+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', 'y,-z+1/2,x', 'y,z,-x+1/2', 'x,y+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'x,-y,-z', '-x+1/2,y+1/2,-z', 'z,x+1/2,y+1/2', '-z+1/2,-x,y+1/2', 'z,-x,-y', '-z+1/2,x+1/2,-y', 'y,z+1/2,x+1/2', 'y,-z,-x', '-y+1/2,z+1/2,-x', '-y+1/2,-z,x+1/2', '-x+1/2,-y,-z', 'x,y+1/2,-z', '-x+1/2,y+1/2,z+1/2', 'x,-y,z+1/2', '-z+1/2,-x,-y', 'z,x+1/2,-y', '-z+1/2,x+1/2,y+1/2', 'z,-x,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z+1/2,x+1/2', 'y,-z,x+1/2', 'y,z+1/2,-x', 'x+1/2,y,z+1/2', '-x,-y+1/2,z+1/2', 'x+1/2,-y+1/2,-z', '-x,y,-z', 'z+1/2,x,y+1/2', '-z,-x+1/2,y+1/2', 'z+1/2,-x+1/2,-y', '-z,x,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x', '-y,z,-x', '-y,-z+1/2,x+1/2', '-x,-y+1/2,-z', 'x+1/2,y,-z', '-x,y,z+1/2', 'x+1/2,-y+1/2,z+1/2', '-z,-x+1/2,-y', 'z+1/2,x,-y', '-z,x,y+1/2', 'z+1/2,-x+1/2,y+1/2', '-y,-z+1/2,-x', '-y,z,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'y+1/2,z,-x', 'x+1/2,y+1/2,z', '-x,-y,z', 'x+1/2,-y,-z+1/2', '-x,y+1/2,-z+1/2', 'z+1/2,x+1/2,y', '-z,-x,y', 'z+1/2,-x,-y+1/2', '-z,x+1/2,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z,-x+1/2', '-y,z+1/2,-x+1/2', '-y,-z,x', '-x,-y,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-x,y+1/2,z', 'x+1/2,-y,z', '-z,-x,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-z,x+1/2,y', 'z+1/2,-x,y', '-y,-z,-x+1/2', '-y,z+1/2,x', 'y+1/2,-z,x', 'y+1/2,z+1/2,-x+1/2'], 'universal_h_m': 'Fm-3(a-1/4,b-1/4,c-1/4)'}, {'hall': '-I 2 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Im-3', 'hermann_mauguin_u': 'Im-3', 'ncsym': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-z,-x,-y', 'z+1/2,x+1/2,-y', '-z,x+1/2,y+1/2', 'z+1/2,-x,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z+1/2,-x'], 'number': 204, 'point_group': 'm-3', 'schoenflies': 'Th^5', 'short_h_m': 'Im-3', 'symops': ['x,y,z', '-x+1/2,-y+1/2,z', 'x,-y+1/2,-z+1/2', '-x+1/2,y,-z+1/2', 'z,x,y', '-z+1/2,-x+1/2,y', 'z,-x+1/2,-y+1/2', '-z+1/2,x,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', '-y+1/2,z,-x+1/2', '-y+1/2,-z+1/2,x', '-x+1/2,-y+1/2,-z+1/2', 'x,y,-z+1/2', '-x+1/2,y,z', 'x,-y+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'z,x,-y+1/2', '-z+1/2,x,y', 'z,-x+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', 'y,-z+1/2,x', 'y,z,-x+1/2', 'x+1/2,y+1/2,z+1/2', '-x,-y,z+1/2', 'x+1/2,-y,-z', '-x,y+1/2,-z', 'z+1/2,x+1/2,y+1/2', '-z,-x,y+1/2', 'z+1/2,-x,-y', '-z,x+1/2,-y', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z,-x', '-y,z+1/2,-x', '-y,-z,x+1/2', '-x,-y,-z', 'x+1/2,y+1/2,-z', '-x,y+1/2,z+1/2', 'x+1/2,-y,z+1/2', '-z,-x,-y', 'z+1/2,x+1/2,-y', '-z,x+1/2,y+1/2', 'z+1/2,-x,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', 'y+1/2,-z,x+1/2', 'y+1/2,z+1/2,-x'], 'universal_h_m': 'Im-3(a-1/4,b-1/4,c-1/4)'}, {'hall': '-F 4a 2 3 (x-1/4,y-1/4,z-1/4)', 'hermann_mauguin': 'Fm-3c', 'hermann_mauguin_u': 'Fm-3c', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', 'y,x,-z', '-x,y,-z', '-y,-x,-z', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x,-y', 'x,z,-y', '-z,x,-y', '-x,-z,-y', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y,-x', '-y,-z,x', 'z,-y,x', '-z,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x+1/2', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2'], 'number': 226, 'point_group': 'm-3m', 'schoenflies': 'Oh^6', 'short_h_m': 'Fm-3c', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y+1/2,-z+1/2', 'y+1/2,x,-z+1/2', '-x,y+1/2,-z+1/2', '-y+1/2,-x,-z+1/2', 'z,x,y', '-x,z,y', '-z,-x,y', 'x,-z,y', 'z,-x+1/2,-y+1/2', 'x+1/2,z,-y+1/2', '-z,x+1/2,-y+1/2', '-x+1/2,-z,-y+1/2', 'y,z,x', 'y,-z,-x', 'z,y,-x', '-y,z,-x', '-z,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x+1/2', '-z,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y+1/2,-x+1/2,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y+1/2,x+1/2,-z+1/2', '-x+1/2,y,z', '-y,-x+1/2,z', 'x+1/2,-y,z', 'y,x+1/2,z', '-z+1/2,-x+1/2,-y+1/2', 'x+1/2,-z+1/2,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x+1/2,z+1/2,-y+1/2', '-z+1/2,x,y', '-x,-z+1/2,y', 'z+1/2,-x,y', 'x,z+1/2,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x', 'z+1/2,-y,-x', 'x,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y+1/2,z+1/2', 'y,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z', '-x,y,-z', '-y+1/2,-x+1/2,-z', 'z,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x+1/2,y+1/2', 'x,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y', '-z,x,-y', '-x+1/2,-z+1/2,-y', 'y,z+1/2,x+1/2', 'y,-z+1/2,-x+1/2', 'z,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y,-x', '-y+1/2,-z,x+1/2', 'z,-y,x', '-z,y,x', '-x+1/2,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y,-z', '-y+1/2,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y,x,z+1/2', '-z+1/2,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x,-y', '-x+1/2,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x,z,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z,x', '-z+1/2,-y,x', 'y+1/2,-z,x', 'z+1/2,y+1/2,x+1/2', 'y,z+1/2,-x', '-z+1/2,y+1/2,-x+1/2', 'z+1/2,-y+1/2,-x+1/2', 'x+1/2,y,z+1/2', '-y+1/2,x,z+1/2', '-x+1/2,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y+1/2,-z', 'y,x,-z', '-x+1/2,y+1/2,-z', '-y,-x,-z', 'z+1/2,x,y+1/2', '-x+1/2,z,y+1/2', '-z+1/2,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x+1/2,-y', 'x,z,-y', '-z+1/2,x+1/2,-y', '-x,-z,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z,-x+1/2', 'z+1/2,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x', '-y,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x', '-z+1/2,y+1/2,x', '-x,-y+1/2,-z', 'y,-x+1/2,-z', 'x,y+1/2,-z', '-y,x+1/2,-z', '-x,y,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x+1/2,-y', 'x,-z+1/2,-y', 'z,x+1/2,-y', '-x,z+1/2,-y', '-z,x,y+1/2', '-x+1/2,-z+1/2,y+1/2', 'z,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z+1/2,-x', '-y,z+1/2,x', '-z,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x+1/2', 'y+1/2,z,-x', '-z,y,-x+1/2', 'z,-y,-x+1/2', 'x+1/2,y+1/2,z', '-y+1/2,x+1/2,z', '-x+1/2,-y+1/2,z', 'y+1/2,-x+1/2,z', 'x+1/2,-y,-z+1/2', 'y,x+1/2,-z+1/2', '-x+1/2,y,-z+1/2', '-y,-x+1/2,-z+1/2', 'z+1/2,x+1/2,y', '-x+1/2,z+1/2,y', '-z+1/2,-x+1/2,y', 'x+1/2,-z+1/2,y', 'z+1/2,-x,-y+1/2', 'x,z+1/2,-y+1/2', '-z+1/2,x,-y+1/2', '-x,-z+1/2,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z+1/2,-x', 'z+1/2,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y,-x+1/2', '-y,-z,x', 'z+1/2,-y,x+1/2', '-z+1/2,y,x+1/2', '-x,-y,-z+1/2', 'y,-x,-z+1/2', 'x,y,-z+1/2', '-y,x,-z+1/2', '-x,y+1/2,z', '-y+1/2,-x,z', 'x,-y+1/2,z', 'y+1/2,x,z', '-z,-x,-y+1/2', 'x,-z,-y+1/2', 'z,x,-y+1/2', '-x,z,-y+1/2', '-z,x+1/2,y', '-x+1/2,-z,y', 'z,-x+1/2,y', 'x+1/2,z,y', '-y,-z,-x+1/2', '-y,z,x+1/2', '-z,-y,x+1/2', 'y,-z,x+1/2', 'z,y+1/2,x', 'y+1/2,z+1/2,-x+1/2', '-z,y+1/2,-x', 'z,-y+1/2,-x'], 'universal_h_m': 'Fm-3c(a+1/4,b+1/4,c+1/4)'}, {'hall': '-I 4 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Im-3m', 'hermann_mauguin_u': 'Im-3m', 'ncsym': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x+1/2,-y', '-x,z+1/2,-y', '-z,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', '-z,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x', '-z,y+1/2,-x', 'z+1/2,-y,-x'], 'number': 229, 'point_group': 'm-3m', 'schoenflies': 'Oh^9', 'short_h_m': 'Im-3m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y', '-x+1/2,-z+1/2,y', 'z,-x+1/2,y', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', '-z+1/2,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z,-y+1/2,-x+1/2', 'x+1/2,y+1/2,z+1/2', '-y,x+1/2,z+1/2', '-x,-y,z+1/2', 'y+1/2,-x,z+1/2', 'x+1/2,-y,-z', 'y+1/2,x+1/2,-z', '-x,y+1/2,-z', '-y,-x,-z', 'z+1/2,x+1/2,y+1/2', '-x,z+1/2,y+1/2', '-z,-x,y+1/2', 'x+1/2,-z,y+1/2', 'z+1/2,-x,-y', 'x+1/2,z+1/2,-y', '-z,x+1/2,-y', '-x,-z,-y', 'y+1/2,z+1/2,x+1/2', 'y+1/2,-z,-x', 'z+1/2,y+1/2,-x', '-y,z+1/2,-x', '-z,-y,-x', '-y,-z,x+1/2', 'z+1/2,-y,x+1/2', '-z,y+1/2,x+1/2', '-x,-y,-z', 'y+1/2,-x,-z', 'x+1/2,y+1/2,-z', '-y,x+1/2,-z', '-x,y+1/2,z+1/2', '-y,-x,z+1/2', 'x+1/2,-y,z+1/2', 'y+1/2,x+1/2,z+1/2', '-z,-x,-y', 'x+1/2,-z,-y', 'z+1/2,x+1/2,-y', '-x,z+1/2,-y', '-z,x+1/2,y+1/2', '-x,-z,y+1/2', 'z+1/2,-x,y+1/2', 'x+1/2,z+1/2,y+1/2', '-y,-z,-x', '-y,z+1/2,x+1/2', '-z,-y,x+1/2', 'y+1/2,-z,x+1/2', 'z+1/2,y+1/2,x+1/2', 'y+1/2,z+1/2,-x', '-z,y+1/2,-x', 'z+1/2,-y,-x'], 'universal_h_m': 'Im-3m(a-1/4,b-1/4,c-1/4)'}, {'hall': '-F 4 2 3 (x+1/4,y+1/4,z+1/4)', 'hermann_mauguin': 'Fm-3m', 'hermann_mauguin_u': 'Fm-3m', 'ncsym': ['x,y,z', '-y+1/2,x+1/2,z+1/2', '-x,-y,z', 'y+1/2,-x+1/2,z+1/2', 'x,-y,-z', 'y+1/2,x+1/2,-z+1/2', '-x,y,-z', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z+1/2,y+1/2', '-z,-x,y', 'x+1/2,-z+1/2,y+1/2', 'z,-x,-y', 'x+1/2,z+1/2,-y+1/2', '-z,x,-y', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z,-x', 'z+1/2,y+1/2,-x+1/2', '-y,z,-x', '-z+1/2,-y+1/2,-x+1/2', '-y,-z,x', 'z+1/2,-y+1/2,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y+1/2,-z+1/2', 'y,-x,-z', 'x+1/2,y+1/2,-z+1/2', '-y,x,-z', '-x+1/2,y+1/2,z+1/2', '-y,-x,z', 'x+1/2,-y+1/2,z+1/2', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z,-y', 'z+1/2,x+1/2,-y+1/2', '-x,z,-y', '-z+1/2,x+1/2,y+1/2', '-x,-z,y', 'z+1/2,-x+1/2,y+1/2', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z+1/2,x+1/2', '-z,-y,x', 'y+1/2,-z+1/2,x+1/2', 'z,y,x', 'y+1/2,z+1/2,-x+1/2', '-z,y,-x', 'z,-y,-x'], 'number': 225, 'point_group': 'm-3m', 'schoenflies': 'Oh^5', 'short_h_m': 'Fm-3m', 'symops': ['x,y,z', '-y+1/2,x,z', '-x+1/2,-y+1/2,z', 'y,-x+1/2,z', 'x,-y+1/2,-z+1/2', 'y,x,-z+1/2', '-x+1/2,y,-z+1/2', '-y+1/2,-x+1/2,-z+1/2', 'z,x,y', '-x+1/2,z,y', '-z+1/2,-x+1/2,y', 'x,-z+1/2,y', 'z,-x+1/2,-y+1/2', 'x,z,-y+1/2', '-z+1/2,x,-y+1/2', '-x+1/2,-z+1/2,-y+1/2', 'y,z,x', 'y,-z+1/2,-x+1/2', 'z,y,-x+1/2', '-y+1/2,z,-x+1/2', '-z+1/2,-y+1/2,-x+1/2', '-y+1/2,-z+1/2,x', 'z,-y+1/2,x', '-z+1/2,y,x', '-x+1/2,-y+1/2,-z+1/2', 'y,-x+1/2,-z+1/2', 'x,y,-z+1/2', '-y+1/2,x,-z+1/2', '-x+1/2,y,z', '-y+1/2,-x+1/2,z', 'x,-y+1/2,z', 'y,x,z', '-z+1/2,-x+1/2,-y+1/2', 'x,-z+1/2,-y+1/2', 'z,x,-y+1/2', '-x+1/2,z,-y+1/2', '-z+1/2,x,y', '-x+1/2,-z+1/2,y', 'z,-x+1/2,y', 'x,z,y', '-y+1/2,-z+1/2,-x+1/2', '-y+1/2,z,x', '-z+1/2,-y+1/2,x', 'y,-z+1/2,x', 'z,y,x', 'y,z,-x+1/2', '-z+1/2,y,-x+1/2', 'z,-y+1/2,-x+1/2', 'x,y+1/2,z+1/2', '-y+1/2,x+1/2,z+1/2', '-x+1/2,-y,z+1/2', 'y,-x,z+1/2', 'x,-y,-z', 'y,x+1/2,-z', '-x+1/2,y+1/2,-z', '-y+1/2,-x,-z', 'z,x+1/2,y+1/2', '-x+1/2,z+1/2,y+1/2', '-z+1/2,-x,y+1/2', 'x,-z,y+1/2', 'z,-x,-y', 'x,z+1/2,-y', '-z+1/2,x+1/2,-y', '-x+1/2,-z,-y', 'y,z+1/2,x+1/2', 'y,-z,-x', 'z,y+1/2,-x', '-y+1/2,z+1/2,-x', '-z+1/2,-y,-x', '-y+1/2,-z,x+1/2', 'z,-y,x+1/2', '-z+1/2,y+1/2,x+1/2', '-x+1/2,-y,-z', 'y,-x,-z', 'x,y+1/2,-z', '-y+1/2,x+1/2,-z', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x,z+1/2', 'x,-y,z+1/2', 'y,x+1/2,z+1/2', '-z+1/2,-x,-y', 'x,-z,-y', 'z,x+1/2,-y', '-x+1/2,z+1/2,-y', '-z+1/2,x+1/2,y+1/2', '-x+1/2,-z,y+1/2', 'z,-x,y+1/2', 'x,z+1/2,y+1/2', '-y+1/2,-z,-x', '-y+1/2,z+1/2,x+1/2', '-z+1/2,-y,x+1/2', 'y,-z,x+1/2', 'z,y+1/2,x+1/2', 'y,z+1/2,-x', '-z+1/2,y+1/2,-x', 'z,-y,-x', 'x+1/2,y,z+1/2', '-y,x,z+1/2', '-x,-y+1/2,z+1/2', 'y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,-z', 'y+1/2,x,-z', '-x,y,-z', '-y,-x+1/2,-z', 'z+1/2,x,y+1/2', '-x,z,y+1/2', '-z,-x+1/2,y+1/2', 'x+1/2,-z+1/2,y+1/2', 'z+1/2,-x+1/2,-y', 'x+1/2,z,-y', '-z,x,-y', '-x,-z+1/2,-y', 'y+1/2,z,x+1/2', 'y+1/2,-z+1/2,-x', 'z+1/2,y,-x', '-y,z,-x', '-z,-y+1/2,-x', '-y,-z+1/2,x+1/2', 'z+1/2,-y+1/2,x+1/2', '-z,y,x+1/2', '-x,-y+1/2,-z', 'y+1/2,-x+1/2,-z', 'x+1/2,y,-z', '-y,x,-z', '-x,y,z+1/2', '-y,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x,z+1/2', '-z,-x+1/2,-y', 'x+1/2,-z+1/2,-y', 'z+1/2,x,-y', '-x,z,-y', '-z,x,y+1/2', '-x,-z+1/2,y+1/2', 'z+1/2,-x+1/2,y+1/2', 'x+1/2,z,y+1/2', '-y,-z+1/2,-x', '-y,z,x+1/2', '-z,-y+1/2,x+1/2', 'y+1/2,-z+1/2,x+1/2', 'z+1/2,y,x+1/2', 'y+1/2,z,-x', '-z,y,-x', 'z+1/2,-y+1/2,-x', 'x+1/2,y+1/2,z', '-y,x+1/2,z', '-x,-y,z', 'y+1/2,-x,z', 'x+1/2,-y,-z+1/2', 'y+1/2,x+1/2,-z+1/2', '-x,y+1/2,-z+1/2', '-y,-x,-z+1/2', 'z+1/2,x+1/2,y', '-x,z+1/2,y', '-z,-x,y', 'x+1/2,-z,y', 'z+1/2,-x,-y+1/2', 'x+1/2,z+1/2,-y+1/2', '-z,x+1/2,-y+1/2', '-x,-z,-y+1/2', 'y+1/2,z+1/2,x', 'y+1/2,-z,-x+1/2', 'z+1/2,y+1/2,-x+1/2', '-y,z+1/2,-x+1/2', '-z,-y,-x+1/2', '-y,-z,x', 'z+1/2,-y,x', '-z,y+1/2,x', '-x,-y,-z+1/2', 'y+1/2,-x,-z+1/2', 'x+1/2,y+1/2,-z+1/2', '-y,x+1/2,-z+1/2', '-x,y+1/2,z', '-y,-x,z', 'x+1/2,-y,z', 'y+1/2,x+1/2,z', '-z,-x,-y+1/2', 'x+1/2,-z,-y+1/2', 'z+1/2,x+1/2,-y+1/2', '-x,z+1/2,-y+1/2', '-z,x+1/2,y', '-x,-z,y', 'z+1/2,-x,y', 'x+1/2,z+1/2,y', '-y,-z,-x+1/2', '-y,z+1/2,x', '-z,-y,x', 'y+1/2,-z,x', 'z+1/2,y+1/2,x', 'y+1/2,z+1/2,-x+1/2', '-z,y+1/2,-x+1/2', 'z+1/2,-y,-x+1/2'], 'universal_h_m': 'Fm-3m(a-1/4,b-1/4,c-1/4)'}, {'hall': ' P 4 -2ab (x,y,1/2*z)', 'hermann_mauguin': 'P4bm', 'hermann_mauguin_u': 'P4bm', 'ncsym': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', 'x,y,z+1/2', '-y,x,z+1/2', '-x,-y,z+1/2', 'y,-x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'number': 100, 'point_group': '4mm', 'schoenflies': 'C4v^2', 'short_h_m': 'P4bm', 'symops': ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x+1/2,y+1/2,z', '-y+1/2,-x+1/2,z', 'x+1/2,-y+1/2,z', 'y+1/2,x+1/2,z', 'x,y,z+1/2', '-y,x,z+1/2', '-x,-y,z+1/2', 'y,-x,z+1/2', '-x+1/2,y+1/2,z+1/2', '-y+1/2,-x+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'y+1/2,x+1/2,z+1/2'], 'universal_h_m': 'P4bm(a,b,2*c)'}, {'hall': ' C -2yc (1/2*x,y,-1/2*x+z)', 'hermann_mauguin': 'C1c1', 'hermann_mauguin_u': 'C1c1', 'ncsym': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z'], 'number': 9, 'point_group': 'm', 'schoenflies': 'Cs^4', 'short_h_m': 'Cc', 'symops': ['x,y,z', 'x,-y,z+1/2', 'x+1/2,y,z+1/2', 'x+1/2,-y,z', 'x+1/4,y+1/2,z+3/4', 'x+1/4,-y+1/2,z+1/4', 'x+3/4,y+1/2,z+1/4', 'x+3/4,-y+1/2,z+3/4'], 'universal_h_m': 'C1c1(2*a+c,b,c)'}, {'hall': ' P 2c -2 (1/2*x,y,z)', 'hermann_mauguin': 'Pmc21', 'hermann_mauguin_u': 'Pmc2_1', 'ncsym': ['x,y,z', '-x,y,z', 'x,-y,z+1/2', '-x,-y,z+1/2'], 'number': 26, 'point_group': 'mm2', 'schoenflies': 'C2v^2', 'short_h_m': 'Pmc2_1', 'symops': ['x,y,z', '-x,y,z', 'x,-y,z+1/2', '-x,-y,z+1/2', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z+1/2', '-x+1/2,-y,z+1/2'], 'universal_h_m': 'Pmc21(2*a,b,c)'}, {'hall': ' C 2 -2 (1/2*z,x,y)', 'hermann_mauguin': 'Cmm2', 'hermann_mauguin_u': 'Cmm2', 'ncsym': ['x,y,z', 'x,-y,z', 'x,y,-z', 'x,-y,-z'], 'number': 35, 'point_group': 'mm2', 'schoenflies': 'C2v^11', 'short_h_m': 'Cmm2', 'symops': ['x,y,z', 'x,-y,z', 'x,y,-z', 'x,-y,-z', 'x,y+1/2,z+1/2', 'x,-y+1/2,z+1/2', 'x,y+1/2,-z+1/2', 'x,-y+1/2,-z+1/2', 'x+1/2,y,z', 'x+1/2,-y,z', 'x+1/2,y,-z', 'x+1/2,-y,-z', 'x+1/2,y+1/2,z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x+1/2,y+1/2,-z+1/2', 'x+1/2,-y+1/2,-z+1/2'], 'universal_h_m': 'Cmm2(2*c,a,b)'}, {'hall': '-P 2ybc (-1/4*x+1/2*z,1/2*x,y)', 'hermann_mauguin': 'P121/c1', 'hermann_mauguin_u': 'P12_1/c1', 'ncsym': ['x,y,z', '-x+1/4,-y,z+1/2', '-x,-y,-z', 'x-1/4,y,-z-1/2'], 'number': 14, 'point_group': '2/m', 'schoenflies': 'C2h^5', 'short_h_m': 'P2_1/c', 'symops': ['x,y,z', '-x+1/4,-y,z+1/2', '-x,-y,-z', 'x-1/4,y,-z-1/2', 'x+3/4,y+1/2,z', '-x+1,-y+1/2,z+1/2', '-x+3/4,-y+1/2,-z', 'x+1/2,y+1/2,-z-1/2', 'x+1/4,y+1/2,z', '-x+1/2,-y+1/2,z+1/2', '-x+1/4,-y+1/2,-z', 'x,y+1/2,-z-1/2', 'x+1/2,y,z', '-x+3/4,-y,z+1/2', '-x+1/2,-y,-z', 'x+1/4,y,-z-1/2'], 'universal_h_m': 'P121/c1(2*c,2*a+c,b)'}, {'hall': '-P 2a 2a (1/2*y,z,x)', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x,y,z', 'x,y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,-z', '-x,-y,z-1/2', 'x,-y,z-1/2'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x,y,z', 'x,y,-z+1/2', '-x,y,-z+1/2', '-x,-y,-z', 'x,-y,-z', '-x,-y,z-1/2', 'x,-y,z-1/2', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z+1/2', '-x+1/2,y,-z+1/2', '-x+1/2,-y,-z', 'x+1/2,-y,-z', '-x+1/2,-y,z-1/2', 'x+1/2,-y,z-1/2'], 'universal_h_m': 'Pmma(2*b,c,a)'}, {'hall': '-P 2a 2a (1/2*y,z+1/3,x-1/4)', 'hermann_mauguin': 'Pmma', 'hermann_mauguin_u': 'Pmma', 'ncsym': ['x,y,z', '-x,y,z', 'x,y,-z', '-x,y,-z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z', '-x+1/2,y,-z'], 'number': 51, 'point_group': 'mmm', 'schoenflies': 'D2h^5', 'short_h_m': 'Pmma', 'symops': ['x,y,z', '-x,y,z', 'x,y,-z', '-x,y,-z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,y,-z', '-x+1/2,y,-z', '-x,-y+2/3,-z+1/2', 'x,-y+2/3,-z+1/2', '-x,-y+2/3,z+1/2', 'x,-y+2/3,z+1/2', '-x+1/2,-y+2/3,-z+1/2', 'x+1/2,-y+2/3,-z+1/2', '-x+1/2,-y+2/3,z+1/2', 'x+1/2,-y+2/3,z+1/2'], 'universal_h_m': 'Pmma(2*b+1/4,c,a-1/3)'}, {'hall': '-P 2yc (x,1/2*y,z)', 'hermann_mauguin': 'P12/c1', 'hermann_mauguin_u': 'P12/c1', 'ncsym': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z', '-x,y+1/2,-z+1/2'], 'number': 13, 'point_group': '2/m', 'schoenflies': 'C2h^4', 'short_h_m': 'P2/c', 'symops': ['x,y,z', '-x,y,-z+1/2', 'x,y+1/2,z', '-x,y+1/2,-z+1/2', '-x,-y,-z', 'x,-y,z+1/2', '-x,-y+1/2,-z', 'x,-y+1/2,z+1/2'], 'universal_h_m': 'P12/c1(a,2*b,c)'}, {'hall': '-P 2 2 (1/2*x,1/2*y,z)', 'hermann_mauguin': 'Pmmm', 'hermann_mauguin_u': 'Pmmm', 'ncsym': ['x,y,z', '-x,y,z', 'x,-y,z', '-x,-y,z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z', '-x+1/2,-y,z'], 'number': 47, 'point_group': 'mmm', 'schoenflies': 'D2h^1', 'short_h_m': 'Pmmm', 'symops': ['x,y,z', '-x,y,z', 'x,-y,z', '-x,-y,z', 'x+1/2,y,z', '-x+1/2,y,z', 'x+1/2,-y,z', '-x+1/2,-y,z', 'x,y+1/2,z', '-x,y+1/2,z', 'x,-y+1/2,z', '-x,-y+1/2,z', 'x+1/2,y+1/2,z', '-x+1/2,y+1/2,z', 'x+1/2,-y+1/2,z', '-x+1/2,-y+1/2,z', '-x,-y,-z', 'x,-y,-z', '-x,y,-z', 'x,y,-z', '-x+1/2,-y,-z', 'x+1/2,-y,-z', '-x+1/2,y,-z', 'x+1/2,y,-z', '-x,-y+1/2,-z', 'x,-y+1/2,-z', '-x,y+1/2,-z', 'x,y+1/2,-z', '-x+1/2,-y+1/2,-z', 'x+1/2,-y+1/2,-z', '-x+1/2,y+1/2,-z', 'x+1/2,y+1/2,-z'], 'universal_h_m': 'Pmmm(2*a,2*b,c)'}, {'hall': ' P 2yb (x+1/4,y,z)', 'hermann_mauguin': 'P1211', 'hermann_mauguin_u': 'P12_11', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z'], 'number': 4, 'point_group': '2', 'schoenflies': 'C2^2', 'short_h_m': 'P2_1', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z'], 'universal_h_m': 'P1211(a-1/4,b,c)'}, {'hall': '-P 2ac 2n (z,x,y+1/4)', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Pnma(c,a-1/4,b)'}][source]
                                                                                                  -abbrev_sg_mapping = {'C2': 'C121', 'C2/c': 'C12/c1', 'C2/m': 'C12/m1', 'Cc': 'C1c1', 'Cm': 'C1m1', 'P2': 'P121', 'P2/c': 'P12/c1', 'P2/m': 'P12/m1', 'P2_1': 'P12_11', 'P2_1/c': 'P12_1/c1', 'P2_1/m': 'P12_1/m1', 'Pc': 'P1c1', 'Pm': 'P1m1'}[source]
                                                                                                  +abbrev_sg_mapping = {'C2': 'C121', 'C2/c': 'C12/c1', 'C2/m': 'C12/m1', 'Cc': 'C1c1', 'Cm': 'C1m1', 'P2': 'P121', 'P2/c': 'P12/c1', 'P2/m': 'P12/m1', 'P2_1': 'P12_11', 'P2_1/c': 'P12_1/c1', 'P2_1/m': 'P12_1/m1', 'Pc': 'P1c1', 'Pm': 'P1m1'}[source]
                                                                                                  -property crystal_system: CrystalSystem[source]
                                                                                                  +property crystal_system: CrystalSystem[source]

                                                                                                  Returns: str: Crystal system of the space group, e.g. cubic, hexagonal, etc.

                                                                                                  -classmethod from_int_number(int_number: int, hexagonal: bool = True) → Self[source]
                                                                                                  +classmethod from_int_number(int_number: int, hexagonal: bool = True) → Self[source]

                                                                                                  Obtains a SpaceGroup from its international number.

                                                                                                  Parameters:
                                                                                                  @@ -1390,17 +1385,17 @@

                                                                                                  Submodules
                                                                                                  -full_sg_mapping: ClassVar[dict[str, str]] = {'Aea2': 'Aea2', 'Aem2': 'Aem2', 'Ama2': 'Ama2', 'Amm2': 'Amm2', 'C12/c1': 'C12/c1', 'C12/m1': 'C12/m1', 'C121': 'C121', 'C1c1': 'C1c1', 'C1m1': 'C1m1', 'C2/c2/c2/e': 'Ccce', 'C2/c2/c2/m': 'Cccm', 'C2/m2/c2_1/e': 'Cmce', 'C2/m2/c2_1/m': 'Cmcm', 'C2/m2/m2/e': 'Cmme', 'C2/m2/m2/m': 'Cmmm', 'C222': 'C222', 'C222_1': 'C222_1', 'Ccc2': 'Ccc2', 'Cmc2_1': 'Cmc2_1', 'Cmm2': 'Cmm2', 'F-43c': 'F-43c', 'F-43m': 'F-43m', 'F2/d-3': 'Fd-3', 'F2/d2/d2/d': 'Fddd', 'F2/m-3': 'Fm-3', 'F2/m2/m2/m': 'Fmmm', 'F222': 'F222', 'F23': 'F23', 'F4/m-32/c': 'Fm-3c', 'F4/m-32/m': 'Fm-3m', 'F432': 'F432', 'F4_1/d-32/c': 'Fd-3c', 'F4_1/d-32/m': 'Fd-3m', 'F4_132': 'F4_132', 'Fdd2': 'Fdd2', 'Fmm2': 'Fmm2', 'I-4': 'I-4', 'I-42d': 'I-42d', 'I-42m': 'I-42m', 'I-43d': 'I-43d', 'I-43m': 'I-43m', 'I-4c2': 'I-4c2', 'I-4m2': 'I-4m2', 'I2/b2/a2/m': 'Ibam', 'I2/m-3': 'Im-3', 'I2/m2/m2/m': 'Immm', 'I222': 'I222', 'I23': 'I23', 'I2_1/a-3': 'Ia-3', 'I2_1/b2_1/c2_1/a': 'Ibca', 'I2_1/m2_1/m2_1/a': 'Imma', 'I2_12_12_1': 'I2_12_12_1', 'I2_13': 'I2_13', 'I4': 'I4', 'I4/m': 'I4/m', 'I4/m-32/m': 'Im-3m', 'I4/m2/c2/m': 'I4/mcm', 'I4/m2/m2/m': 'I4/mmm', 'I422': 'I422', 'I432': 'I432', 'I4_1': 'I4_1', 'I4_1/a': 'I4_1/a', 'I4_1/a-32/d': 'Ia-3d', 'I4_1/a2/c2/d': 'I4_1/acd', 'I4_1/a2/m2/d': 'I4_1/amd', 'I4_122': 'I4_122', 'I4_132': 'I4_132', 'I4_1cd': 'I4_1cd', 'I4_1md': 'I4_1md', 'I4cm': 'I4cm', 'I4mm': 'I4mm', 'Iba2': 'Iba2', 'Ima2': 'Ima2', 'Imm2': 'Imm2', 'P-1': 'P-1', 'P-3': 'P-3', 'P-312/c': 'P-31c', 'P-312/m': 'P-31m', 'P-32/c1': 'P-3c1', 'P-32/m1': 'P-3m1', 'P-4': 'P-4', 'P-42_1c': 'P-42_1c', 'P-42_1m': 'P-42_1m', 'P-42c': 'P-42c', 'P-42m': 'P-42m', 'P-43m': 'P-43m', 'P-43n': 'P-43n', 'P-4b2': 'P-4b2', 'P-4c2': 'P-4c2', 'P-4m2': 'P-4m2', 'P-4n2': 'P-4n2', 'P-6': 'P-6', 'P-62c': 'P-62c', 'P-62m': 'P-62m', 'P-6c2': 'P-6c2', 'P-6m2': 'P-6m2', 'P1': 'P1', 'P12/c1': 'P12/c1', 'P12/m1': 'P12/m1', 'P121': 'P121', 'P12_1/c1': 'P12_1/c1', 'P12_1/m1': 'P12_1/m1', 'P12_11': 'P12_11', 'P1c1': 'P1c1', 'P1m1': 'P1m1', 'P2/b2/a2/n': 'Pban', 'P2/b2_1/c2_1/m': 'Pbcm', 'P2/c2/c2/m': 'Pccm', 'P2/m-3': 'Pm-3', 'P2/m2/m2/m': 'Pmmm', 'P2/m2/n2_1/a': 'Pmna', 'P2/n-3': 'Pn-3', 'P2/n2/n2/n': 'Pnnn', 'P2/n2_1/n2/a': 'Pnna', 'P222': 'P222', 'P222_1': 'P222_1', 'P23': 'P23', 'P2_1/a-3': 'Pa-3', 'P2_1/b2/c2_1/n': 'Pbcn', 'P2_1/b2_1/a2/m': 'Pbam', 'P2_1/b2_1/c2_1/a': 'Pbca', 'P2_1/c2/c2/a': 'Pcca', 'P2_1/c2_1/c2/n': 'Pccn', 'P2_1/m2/m2/a': 'Pmma', 'P2_1/m2_1/m2/n': 'Pmmn', 'P2_1/n2_1/m2_1/a': 'Pnma', 'P2_1/n2_1/n2/m': 'Pnnm', 'P2_12_12': 'P2_12_12', 'P2_12_12_1': 'P2_12_12_1', 'P2_13': 'P2_13', 'P3': 'P3', 'P312': 'P312', 'P31c': 'P31c', 'P31m': 'P31m', 'P321': 'P321', 'P3_1': 'P3_1', 'P3_112': 'P3_112', 'P3_121': 'P3_121', 'P3_2': 'P3_2', 'P3_212': 'P3_212', 'P3_221': 'P3_221', 'P3c1': 'P3c1', 'P3m1': 'P3m1', 'P4': 'P4', 'P4/m': 'P4/m', 'P4/m-32/m': 'Pm-3m', 'P4/m2/c2/c': 'P4/mcc', 'P4/m2/m2/m': 'P4/mmm', 'P4/m2_1/b2/m': 'P4/mbm', 'P4/m2_1/n2/c': 'P4/mnc', 'P4/n': 'P4/n', 'P4/n-32/n': 'Pn-3n', 'P4/n2/b2/m': 'P4/nbm', 'P4/n2/n2/c': 'P4/nnc', 'P4/n2_1/c2/c': 'P4/ncc', 'P4/n2_1/m2/m': 'P4/nmm', 'P422': 'P422', 'P42_12': 'P42_12', 'P432': 'P432', 'P4_1': 'P4_1', 'P4_122': 'P4_122', 'P4_12_12': 'P4_12_12', 'P4_132': 'P4_132', 'P4_2': 'P4_2', 'P4_2/m': 'P4_2/m', 'P4_2/m-32/n': 'Pm-3n', 'P4_2/m2/c2/m': 'P4_2/mcm', 'P4_2/m2/m2/c': 'P4_2/mmc', 'P4_2/m2_1/b2/c': 'P4_2/mbc', 'P4_2/m2_1/n2/m': 'P4_2/mnm', 'P4_2/n': 'P4_2/n', 'P4_2/n-32/m': 'Pn-3m', 'P4_2/n2/b2/c': 'P4_2/nbc', 'P4_2/n2/n2/m': 'P4_2/nnm', 'P4_2/n2_1/c2/m': 'P4_2/ncm', 'P4_2/n2_1/m2/c': 'P4_2/nmc', 'P4_222': 'P4_222', 'P4_22_12': 'P4_22_12', 'P4_232': 'P4_232', 'P4_2bc': 'P4_2bc', 'P4_2cm': 'P4_2cm', 'P4_2mc': 'P4_2mc', 'P4_2nm': 'P4_2nm', 'P4_3': 'P4_3', 'P4_322': 'P4_322', 'P4_32_12': 'P4_32_12', 'P4_332': 'P4_332', 'P4bm': 'P4bm', 'P4cc': 'P4cc', 'P4mm': 'P4mm', 'P4nc': 'P4nc', 'P6': 'P6', 'P6/m': 'P6/m', 'P6/m2/c2/c': 'P6/mcc', 'P6/m2/m2/m': 'P6/mmm', 'P622': 'P622', 'P6_1': 'P6_1', 'P6_122': 'P6_122', 'P6_2': 'P6_2', 'P6_222': 'P6_222', 'P6_3': 'P6_3', 'P6_3/m': 'P6_3/m', 'P6_3/m2/c2/m': 'P6_3/mcm', 'P6_3/m2/m2/c': 'P6_3/mmc', 'P6_322': 'P6_322', 'P6_3cm': 'P6_3cm', 'P6_3mc': 'P6_3mc', 'P6_4': 'P6_4', 'P6_422': 'P6_422', 'P6_5': 'P6_5', 'P6_522': 'P6_522', 'P6cc': 'P6cc', 'P6mm': 'P6mm', 'Pba2': 'Pba2', 'Pca2_1': 'Pca2_1', 'Pcc2': 'Pcc2', 'Pma2': 'Pma2', 'Pmc2_1': 'Pmc2_1', 'Pmm2': 'Pmm2', 'Pmn2_1': 'Pmn2_1', 'Pna2_1': 'Pna2_1', 'Pnc2': 'Pnc2', 'Pnn2': 'Pnn2', 'R-3': 'R-3', 'R-32/c': 'R-3c', 'R-32/m': 'R-3m', 'R3': 'R3', 'R32': 'R32', 'R3c': 'R3c', 'R3m': 'R3m'}[source]
                                                                                                  +full_sg_mapping: ClassVar[dict[str, str]] = {'Aea2': 'Aea2', 'Aem2': 'Aem2', 'Ama2': 'Ama2', 'Amm2': 'Amm2', 'C12/c1': 'C12/c1', 'C12/m1': 'C12/m1', 'C121': 'C121', 'C1c1': 'C1c1', 'C1m1': 'C1m1', 'C2/c2/c2/e': 'Ccce', 'C2/c2/c2/m': 'Cccm', 'C2/m2/c2_1/e': 'Cmce', 'C2/m2/c2_1/m': 'Cmcm', 'C2/m2/m2/e': 'Cmme', 'C2/m2/m2/m': 'Cmmm', 'C222': 'C222', 'C222_1': 'C222_1', 'Ccc2': 'Ccc2', 'Cmc2_1': 'Cmc2_1', 'Cmm2': 'Cmm2', 'F-43c': 'F-43c', 'F-43m': 'F-43m', 'F2/d-3': 'Fd-3', 'F2/d2/d2/d': 'Fddd', 'F2/m-3': 'Fm-3', 'F2/m2/m2/m': 'Fmmm', 'F222': 'F222', 'F23': 'F23', 'F4/m-32/c': 'Fm-3c', 'F4/m-32/m': 'Fm-3m', 'F432': 'F432', 'F4_1/d-32/c': 'Fd-3c', 'F4_1/d-32/m': 'Fd-3m', 'F4_132': 'F4_132', 'Fdd2': 'Fdd2', 'Fmm2': 'Fmm2', 'I-4': 'I-4', 'I-42d': 'I-42d', 'I-42m': 'I-42m', 'I-43d': 'I-43d', 'I-43m': 'I-43m', 'I-4c2': 'I-4c2', 'I-4m2': 'I-4m2', 'I2/b2/a2/m': 'Ibam', 'I2/m-3': 'Im-3', 'I2/m2/m2/m': 'Immm', 'I222': 'I222', 'I23': 'I23', 'I2_1/a-3': 'Ia-3', 'I2_1/b2_1/c2_1/a': 'Ibca', 'I2_1/m2_1/m2_1/a': 'Imma', 'I2_12_12_1': 'I2_12_12_1', 'I2_13': 'I2_13', 'I4': 'I4', 'I4/m': 'I4/m', 'I4/m-32/m': 'Im-3m', 'I4/m2/c2/m': 'I4/mcm', 'I4/m2/m2/m': 'I4/mmm', 'I422': 'I422', 'I432': 'I432', 'I4_1': 'I4_1', 'I4_1/a': 'I4_1/a', 'I4_1/a-32/d': 'Ia-3d', 'I4_1/a2/c2/d': 'I4_1/acd', 'I4_1/a2/m2/d': 'I4_1/amd', 'I4_122': 'I4_122', 'I4_132': 'I4_132', 'I4_1cd': 'I4_1cd', 'I4_1md': 'I4_1md', 'I4cm': 'I4cm', 'I4mm': 'I4mm', 'Iba2': 'Iba2', 'Ima2': 'Ima2', 'Imm2': 'Imm2', 'P-1': 'P-1', 'P-3': 'P-3', 'P-312/c': 'P-31c', 'P-312/m': 'P-31m', 'P-32/c1': 'P-3c1', 'P-32/m1': 'P-3m1', 'P-4': 'P-4', 'P-42_1c': 'P-42_1c', 'P-42_1m': 'P-42_1m', 'P-42c': 'P-42c', 'P-42m': 'P-42m', 'P-43m': 'P-43m', 'P-43n': 'P-43n', 'P-4b2': 'P-4b2', 'P-4c2': 'P-4c2', 'P-4m2': 'P-4m2', 'P-4n2': 'P-4n2', 'P-6': 'P-6', 'P-62c': 'P-62c', 'P-62m': 'P-62m', 'P-6c2': 'P-6c2', 'P-6m2': 'P-6m2', 'P1': 'P1', 'P12/c1': 'P12/c1', 'P12/m1': 'P12/m1', 'P121': 'P121', 'P12_1/c1': 'P12_1/c1', 'P12_1/m1': 'P12_1/m1', 'P12_11': 'P12_11', 'P1c1': 'P1c1', 'P1m1': 'P1m1', 'P2/b2/a2/n': 'Pban', 'P2/b2_1/c2_1/m': 'Pbcm', 'P2/c2/c2/m': 'Pccm', 'P2/m-3': 'Pm-3', 'P2/m2/m2/m': 'Pmmm', 'P2/m2/n2_1/a': 'Pmna', 'P2/n-3': 'Pn-3', 'P2/n2/n2/n': 'Pnnn', 'P2/n2_1/n2/a': 'Pnna', 'P222': 'P222', 'P222_1': 'P222_1', 'P23': 'P23', 'P2_1/a-3': 'Pa-3', 'P2_1/b2/c2_1/n': 'Pbcn', 'P2_1/b2_1/a2/m': 'Pbam', 'P2_1/b2_1/c2_1/a': 'Pbca', 'P2_1/c2/c2/a': 'Pcca', 'P2_1/c2_1/c2/n': 'Pccn', 'P2_1/m2/m2/a': 'Pmma', 'P2_1/m2_1/m2/n': 'Pmmn', 'P2_1/n2_1/m2_1/a': 'Pnma', 'P2_1/n2_1/n2/m': 'Pnnm', 'P2_12_12': 'P2_12_12', 'P2_12_12_1': 'P2_12_12_1', 'P2_13': 'P2_13', 'P3': 'P3', 'P312': 'P312', 'P31c': 'P31c', 'P31m': 'P31m', 'P321': 'P321', 'P3_1': 'P3_1', 'P3_112': 'P3_112', 'P3_121': 'P3_121', 'P3_2': 'P3_2', 'P3_212': 'P3_212', 'P3_221': 'P3_221', 'P3c1': 'P3c1', 'P3m1': 'P3m1', 'P4': 'P4', 'P4/m': 'P4/m', 'P4/m-32/m': 'Pm-3m', 'P4/m2/c2/c': 'P4/mcc', 'P4/m2/m2/m': 'P4/mmm', 'P4/m2_1/b2/m': 'P4/mbm', 'P4/m2_1/n2/c': 'P4/mnc', 'P4/n': 'P4/n', 'P4/n-32/n': 'Pn-3n', 'P4/n2/b2/m': 'P4/nbm', 'P4/n2/n2/c': 'P4/nnc', 'P4/n2_1/c2/c': 'P4/ncc', 'P4/n2_1/m2/m': 'P4/nmm', 'P422': 'P422', 'P42_12': 'P42_12', 'P432': 'P432', 'P4_1': 'P4_1', 'P4_122': 'P4_122', 'P4_12_12': 'P4_12_12', 'P4_132': 'P4_132', 'P4_2': 'P4_2', 'P4_2/m': 'P4_2/m', 'P4_2/m-32/n': 'Pm-3n', 'P4_2/m2/c2/m': 'P4_2/mcm', 'P4_2/m2/m2/c': 'P4_2/mmc', 'P4_2/m2_1/b2/c': 'P4_2/mbc', 'P4_2/m2_1/n2/m': 'P4_2/mnm', 'P4_2/n': 'P4_2/n', 'P4_2/n-32/m': 'Pn-3m', 'P4_2/n2/b2/c': 'P4_2/nbc', 'P4_2/n2/n2/m': 'P4_2/nnm', 'P4_2/n2_1/c2/m': 'P4_2/ncm', 'P4_2/n2_1/m2/c': 'P4_2/nmc', 'P4_222': 'P4_222', 'P4_22_12': 'P4_22_12', 'P4_232': 'P4_232', 'P4_2bc': 'P4_2bc', 'P4_2cm': 'P4_2cm', 'P4_2mc': 'P4_2mc', 'P4_2nm': 'P4_2nm', 'P4_3': 'P4_3', 'P4_322': 'P4_322', 'P4_32_12': 'P4_32_12', 'P4_332': 'P4_332', 'P4bm': 'P4bm', 'P4cc': 'P4cc', 'P4mm': 'P4mm', 'P4nc': 'P4nc', 'P6': 'P6', 'P6/m': 'P6/m', 'P6/m2/c2/c': 'P6/mcc', 'P6/m2/m2/m': 'P6/mmm', 'P622': 'P622', 'P6_1': 'P6_1', 'P6_122': 'P6_122', 'P6_2': 'P6_2', 'P6_222': 'P6_222', 'P6_3': 'P6_3', 'P6_3/m': 'P6_3/m', 'P6_3/m2/c2/m': 'P6_3/mcm', 'P6_3/m2/m2/c': 'P6_3/mmc', 'P6_322': 'P6_322', 'P6_3cm': 'P6_3cm', 'P6_3mc': 'P6_3mc', 'P6_4': 'P6_4', 'P6_422': 'P6_422', 'P6_5': 'P6_5', 'P6_522': 'P6_522', 'P6cc': 'P6cc', 'P6mm': 'P6mm', 'Pba2': 'Pba2', 'Pca2_1': 'Pca2_1', 'Pcc2': 'Pcc2', 'Pma2': 'Pma2', 'Pmc2_1': 'Pmc2_1', 'Pmm2': 'Pmm2', 'Pmn2_1': 'Pmn2_1', 'Pna2_1': 'Pna2_1', 'Pnc2': 'Pnc2', 'Pnn2': 'Pnn2', 'R-3': 'R-3', 'R-32/c': 'R-3c', 'R-32/m': 'R-3m', 'R3': 'R3', 'R32': 'R32', 'R3c': 'R3c', 'R3m': 'R3m'}[source]

                                                                                                  -gen_matrices = {'a': [[1, 0, 0], [0, 1, 0], [0, 0, 1]], 'b': [[-1, 0, 0], [0, -1, 0], [0, 0, 1]], 'c': [[-1, 0, 0], [0, 1, 0], [0, 0, -1]], 'd': [[0, 0, 1], [1, 0, 0], [0, 1, 0]], 'e': [[0, 1, 0], [1, 0, 0], [0, 0, -1]], 'f': [[0, -1, 0], [-1, 0, 0], [0, 0, -1]], 'g': [[0, -1, 0], [1, 0, 0], [0, 0, 1]], 'h': [[-1, 0, 0], [0, -1, 0], [0, 0, -1]], 'i': [[1, 0, 0], [0, 1, 0], [0, 0, -1]], 'j': [[1, 0, 0], [0, -1, 0], [0, 0, 1]], 'k': [[0, -1, 0], [-1, 0, 0], [0, 0, 1]], 'l': [[0, 1, 0], [1, 0, 0], [0, 0, 1]], 'm': [[0, 1, 0], [-1, 0, 0], [0, 0, -1]], 'n': [[0, -1, 0], [1, -1, 0], [0, 0, 1]]}[source]
                                                                                                  +gen_matrices = {'a': [[1, 0, 0], [0, 1, 0], [0, 0, 1]], 'b': [[-1, 0, 0], [0, -1, 0], [0, 0, 1]], 'c': [[-1, 0, 0], [0, 1, 0], [0, 0, -1]], 'd': [[0, 0, 1], [1, 0, 0], [0, 1, 0]], 'e': [[0, 1, 0], [1, 0, 0], [0, 0, -1]], 'f': [[0, -1, 0], [-1, 0, 0], [0, 0, -1]], 'g': [[0, -1, 0], [1, 0, 0], [0, 0, 1]], 'h': [[-1, 0, 0], [0, -1, 0], [0, 0, -1]], 'i': [[1, 0, 0], [0, 1, 0], [0, 0, -1]], 'j': [[1, 0, 0], [0, -1, 0], [0, 0, 1]], 'k': [[0, -1, 0], [-1, 0, 0], [0, 0, 1]], 'l': [[0, 1, 0], [1, 0, 0], [0, 0, 1]], 'm': [[0, 1, 0], [-1, 0, 0], [0, 0, -1]], 'n': [[0, -1, 0], [1, -1, 0], [0, 0, 1]]}[source]
                                                                                                  -get_orbit(p: ArrayLike, tol: float = 1e-05) → list[np.ndarray][source]
                                                                                                  +get_orbit(p: ArrayLike, tol: float = 1e-05) → list[np.ndarray][source]

                                                                                                  Get the orbit for a point.

                                                                                                  Parameters:
                                                                                                  @@ -1422,7 +1417,7 @@

                                                                                                  Submodules
                                                                                                  -get_orbit_and_generators(p: ArrayLike, tol: float = 1e-05) → tuple[list[np.ndarray], list[SymmOp]][source]
                                                                                                  +get_orbit_and_generators(p: ArrayLike, tol: float = 1e-05) → tuple[list[np.ndarray], list[SymmOp]][source]

                                                                                                  Get the orbit and its generators for a point.

                                                                                                  Parameters:
                                                                                                  @@ -1444,7 +1439,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod get_settings(int_symbol: str) → set[str][source]
                                                                                                  +classmethod get_settings(int_symbol: str) → set[str][source]

                                                                                                  Get all the settings for a particular international symbol.

                                                                                                  Parameters:
                                                                                                  @@ -1464,7 +1459,7 @@

                                                                                                  Submodules
                                                                                                  -is_compatible(lattice: Lattice, tol: float = 1e-05, angle_tol: float = 5) → bool[source]
                                                                                                  +is_compatible(lattice: Lattice, tol: float = 1e-05, angle_tol: float = 5) → bool[source]

                                                                                                  Check whether a particular lattice is compatible with the conventional unit cell.

                                                                                                  @@ -1481,7 +1476,7 @@

                                                                                                  Submodules
                                                                                                  -is_subgroup(supergroup: SymmetryGroup) → bool[source]
                                                                                                  +is_subgroup(supergroup: SymmetryGroup) → bool[source]

                                                                                                  Check if space group is a subgroup of the supplied symmetry group.

                                                                                                  Parameters:
                                                                                                  @@ -1498,7 +1493,7 @@

                                                                                                  Submodules
                                                                                                  -is_supergroup(subgroup: SymmetryGroup) → bool[source]
                                                                                                  +is_supergroup(subgroup: SymmetryGroup) → bool[source]

                                                                                                  True if this space group is a supergroup of the supplied group.

                                                                                                  Parameters:
                                                                                                  @@ -1515,24 +1510,24 @@

                                                                                                  Submodules
                                                                                                  -op = {'hall': '-P 2ac 2n (z,x,y+1/4)', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Pnma(c,a-1/4,b)'}[source]
                                                                                                  +op = {'hall': '-P 2ac 2n (z,x,y+1/4)', 'hermann_mauguin': 'Pnma', 'hermann_mauguin_u': 'Pnma', 'ncsym': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'number': 62, 'point_group': 'mmm', 'schoenflies': 'D2h^16', 'short_h_m': 'Pnma', 'symops': ['x,y,z', '-x+1/2,y+1/2,-z', '-x,-y,z+1/2', 'x+1/2,-y+1/2,-z+1/2', '-x,-y,-z+1/2', 'x+1/2,-y+1/2,z+1/2', 'x,y,-z', '-x+1/2,y+1/2,z'], 'universal_h_m': 'Pnma(c,a-1/4,b)'}[source]

                                                                                                  -sg_encoding = {'Aba2': {'enc': '03aODDbOOOjDDO0', 'full_symbol': 'Aea2', 'int_number': 41, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Abm2': {'enc': '03aODDbOOOjODO0', 'full_symbol': 'Aem2', 'int_number': 39, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Aea2': {'enc': '03aODDbOOOjDDO0', 'full_symbol': 'Aea2', 'int_number': 41, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Aem2': {'enc': '03aODDbOOOjODO0', 'full_symbol': 'Aem2', 'int_number': 39, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Ama2': {'enc': '03aODDbOOOjDOO0', 'full_symbol': 'Ama2', 'int_number': 40, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Amm2': {'enc': '03aODDbOOOjOOO0', 'full_symbol': 'Amm2', 'int_number': 38, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'C12/c1': {'enc': '12aDDOcOOD0', 'full_symbol': 'C12/c1', 'int_number': 15, 'order': 8, 'patterson_symmetry': 'C12/m1', 'point_group': '2/m'}, 'C12/m1': {'enc': '12aDDOcOOO0', 'full_symbol': 'C12/m1', 'int_number': 12, 'order': 8, 'patterson_symmetry': 'C12/m1', 'point_group': '2/m'}, 'C121': {'enc': '02aDDOcOOO0', 'full_symbol': 'C121', 'int_number': 5, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': '2'}, 'C1c1': {'enc': '02aDDOjOOD0', 'full_symbol': 'C1c1', 'int_number': 9, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': 'm'}, 'C1m1': {'enc': '02aDDOjOOO0', 'full_symbol': 'C1m1', 'int_number': 8, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': 'm'}, 'C222': {'enc': '03aDDObOOOcOOO0', 'full_symbol': 'C222', 'int_number': 21, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': '222'}, 'C222_1': {'enc': '03aDDObOODcOOD0', 'full_symbol': 'C222_1', 'int_number': 20, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': '222'}, 'Ccc2': {'enc': '03aDDObOOOjOOD0', 'full_symbol': 'Ccc2', 'int_number': 37, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Ccca': {'enc': '04aDDObDDOcOOOhODD1OBB', 'full_symbol': 'C2/c2/c2/e', 'int_number': 68, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Ccce': {'enc': '04aDDObDDOcOOOhODD1OBB', 'full_symbol': 'C2/c2/c2/e', 'int_number': 68, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cccm': {'enc': '13aDDObOOOcOOD0', 'full_symbol': 'C2/c2/c2/m', 'int_number': 66, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmc2_1': {'enc': '03aDDObOODjOOD0', 'full_symbol': 'Cmc2_1', 'int_number': 36, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Cmce': {'enc': '13aDDObODDcODD0', 'full_symbol': 'C2/m2/c2_1/e', 'int_number': 64, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmcm': {'enc': '13aDDObOODcOOD0', 'full_symbol': 'C2/m2/c2_1/m', 'int_number': 63, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmm2': {'enc': '03aDDObOOOjOOO0', 'full_symbol': 'Cmm2', 'int_number': 35, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Cmma': {'enc': '13aDDObODOcODO0', 'full_symbol': 'C2/m2/m2/e', 'int_number': 67, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmme': {'enc': '13aDDObODOcODO0', 'full_symbol': 'C2/m2/m2/e', 'int_number': 67, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmmm': {'enc': '13aDDObOOOcOOO0', 'full_symbol': 'C2/m2/m2/m', 'int_number': 65, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'F-43c': {'enc': '06aODDaDODbOOOcOOOdOOOlDDD0', 'full_symbol': 'F-43c', 'int_number': 219, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '-43m'}, 'F-43m': {'enc': '06aODDaDODbOOOcOOOdOOOlOOO0', 'full_symbol': 'F-43m', 'int_number': 216, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '-43m'}, 'F222': {'enc': '04aODDaDODbOOOcOOO0', 'full_symbol': 'F222', 'int_number': 22, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': '222'}, 'F23': {'enc': '05aODDaDODbOOOcOOOdOOO0', 'full_symbol': 'F23', 'int_number': 196, 'order': 48, 'patterson_symmetry': 'Fm-3', 'point_group': '23'}, 'F432': {'enc': '06aODDaDODbOOOcOOOdOOOeOOO0', 'full_symbol': 'F432', 'int_number': 209, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '432'}, 'F4_132': {'enc': '06aODDaDODbODDcDDOdOOOeFBF0', 'full_symbol': 'F4_132', 'int_number': 210, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '432'}, 'Fd-3': {'enc': '06aODDaDODbOOOcOOOdOOOhBBB1ZZZ', 'full_symbol': 'F2/d-3', 'int_number': 203, 'order': 96, 'patterson_symmetry': 'Fm-3', 'point_group': 'm-3'}, 'Fd-3c': {'enc': '07aODDaDODbODDcDDOdOOOeFBFhFFF1XXX', 'full_symbol': 'F4_1/d-32/c', 'int_number': 228, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fd-3m': {'enc': '07aODDaDODbODDcDDOdOOOeFBFhBBB1ZZZ', 'full_symbol': 'F4_1/d-32/m', 'int_number': 227, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fdd2': {'enc': '04aODDaDODbOOOjBBB0', 'full_symbol': 'Fdd2', 'int_number': 43, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': 'mm2'}, 'Fddd': {'enc': '05aODDaDODbOOOcOOOhBBB1ZZZ', 'full_symbol': 'F2/d2/d2/d', 'int_number': 70, 'order': 32, 'patterson_symmetry': 'Fmmm', 'point_group': 'mmm'}, 'Fm-3': {'enc': '15aODDaDODbOOOcOOOdOOO0', 'full_symbol': 'F2/m-3', 'int_number': 202, 'order': 96, 'patterson_symmetry': 'Fm-3', 'point_group': 'm-3'}, 'Fm-3c': {'enc': '16aODDaDODbOOOcOOOdOOOeDDD0', 'full_symbol': 'F4/m-32/c', 'int_number': 226, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fm-3m': {'enc': '16aODDaDODbOOOcOOOdOOOeOOO0', 'full_symbol': 'F4/m-32/m', 'int_number': 225, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fmm2': {'enc': '04aODDaDODbOOOjOOO0', 'full_symbol': 'Fmm2', 'int_number': 42, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': 'mm2'}, 'Fmmm': {'enc': '14aODDaDODbOOOcOOO0', 'full_symbol': 'F2/m2/m2/m', 'int_number': 69, 'order': 32, 'patterson_symmetry': 'Fmmm', 'point_group': 'mmm'}, 'I-4': {'enc': '03aDDDbOOOmOOO0', 'full_symbol': 'I-4', 'int_number': 82, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '-4'}, 'I-42d': {'enc': '04aDDDbOOOmOOOcDOF0', 'full_symbol': 'I-42d', 'int_number': 122, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-42m': {'enc': '04aDDDbOOOmOOOcOOO0', 'full_symbol': 'I-42m', 'int_number': 121, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-43d': {'enc': '05aDDDbDODcODDdOOOlBBB0', 'full_symbol': 'I-43d', 'int_number': 220, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '-43m'}, 'I-43m': {'enc': '05aDDDbOOOcOOOdOOOlOOO0', 'full_symbol': 'I-43m', 'int_number': 217, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '-43m'}, 'I-4c2': {'enc': '04aDDDbOOOmOOOjOOD0', 'full_symbol': 'I-4c2', 'int_number': 120, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-4m2': {'enc': '04aDDDbOOOmOOOjOOO0', 'full_symbol': 'I-4m2', 'int_number': 119, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I222': {'enc': '03aDDDbOOOcOOO0', 'full_symbol': 'I222', 'int_number': 23, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': '222'}, 'I23': {'enc': '04aDDDbOOOcOOOdOOO0', 'full_symbol': 'I23', 'int_number': 197, 'order': 24, 'patterson_symmetry': 'Im-3', 'point_group': '23'}, 'I2_12_12_1': {'enc': '03aDDDbDODcODD0', 'full_symbol': 'I2_12_12_1', 'int_number': 24, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': '222'}, 'I2_13': {'enc': '04aDDDbDODcODDdOOO0', 'full_symbol': 'I2_13', 'int_number': 199, 'order': 24, 'patterson_symmetry': 'Im-3', 'point_group': '23'}, 'I4': {'enc': '03aDDDbOOOgOOO0', 'full_symbol': 'I4', 'int_number': 79, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '4'}, 'I4/m': {'enc': '13aDDDbOOOgOOO0', 'full_symbol': 'I4/m', 'int_number': 87, 'order': 16, 'patterson_symmetry': 'I4/m', 'point_group': '4/m'}, 'I4/mcm': {'enc': '14aDDDbOOOgOOOcOOD0', 'full_symbol': 'I4/m2/c2/m', 'int_number': 140, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4/mmm': {'enc': '14aDDDbOOOgOOOcOOO0', 'full_symbol': 'I4/m2/m2/m', 'int_number': 139, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I422': {'enc': '04aDDDbOOOgOOOcOOO0', 'full_symbol': 'I422', 'int_number': 97, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '422'}, 'I432': {'enc': '05aDDDbOOOcOOOdOOOeOOO0', 'full_symbol': 'I432', 'int_number': 211, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '432'}, 'I4_1': {'enc': '03aDDDbDDDgODB0', 'full_symbol': 'I4_1', 'int_number': 80, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '4'}, 'I4_1/a': {'enc': '04aDDDbDDDgODBhODB1OYZ', 'full_symbol': 'I4_1/a', 'int_number': 88, 'order': 16, 'patterson_symmetry': 'I4/m', 'point_group': '4/m'}, 'I4_1/acd': {'enc': '05aDDDbDDDgODBcDOBhODB1OBZ', 'full_symbol': 'I4_1/a2/c2/d', 'int_number': 142, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4_1/amd': {'enc': '05aDDDbDDDgODBcDOFhODB1OBZ', 'full_symbol': 'I4_1/a2/m2/d', 'int_number': 141, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4_122': {'enc': '04aDDDbDDDgODBcDOF0', 'full_symbol': 'I4_122', 'int_number': 98, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '422'}, 'I4_132': {'enc': '05aDDDbDODcODDdOOOeFBB0', 'full_symbol': 'I4_132', 'int_number': 214, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '432'}, 'I4_1cd': {'enc': '04aDDDbDDDgODBjOOD0', 'full_symbol': 'I4_1cd', 'int_number': 110, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4_1md': {'enc': '04aDDDbDDDgODBjOOO0', 'full_symbol': 'I4_1md', 'int_number': 109, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4cm': {'enc': '04aDDDbOOOgOOOjOOD0', 'full_symbol': 'I4cm', 'int_number': 108, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4mm': {'enc': '04aDDDbOOOgOOOjOOO0', 'full_symbol': 'I4mm', 'int_number': 107, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'Ia-3': {'enc': '14aDDDbDODcODDdOOO0', 'full_symbol': 'I2_1/a-3', 'int_number': 206, 'order': 48, 'patterson_symmetry': 'Im-3', 'point_group': 'm-3'}, 'Ia-3d': {'enc': '15aDDDbDODcODDdOOOeFBB0', 'full_symbol': 'I4_1/a-32/d', 'int_number': 230, 'order': 96, 'patterson_symmetry': 'Im-3m', 'point_group': 'm-3m'}, 'Iba2': {'enc': '03aDDDbOOOjDDO0', 'full_symbol': 'Iba2', 'int_number': 45, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Ibam': {'enc': '13aDDDbOOOcDDO0', 'full_symbol': 'I2/b2/a2/m', 'int_number': 72, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Ibca': {'enc': '13aDDDbDODcODD0', 'full_symbol': 'I2_1/b2_1/c2_1/a', 'int_number': 73, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Im-3': {'enc': '14aDDDbOOOcOOOdOOO0', 'full_symbol': 'I2/m-3', 'int_number': 204, 'order': 48, 'patterson_symmetry': 'Im-3', 'point_group': 'm-3'}, 'Im-3m': {'enc': '15aDDDbOOOcOOOdOOOeOOO0', 'full_symbol': 'I4/m-32/m', 'int_number': 229, 'order': 96, 'patterson_symmetry': 'Im-3m', 'point_group': 'm-3m'}, 'Ima2': {'enc': '03aDDDbOOOjDOO0', 'full_symbol': 'Ima2', 'int_number': 46, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Imm2': {'enc': '03aDDDbOOOjOOO0', 'full_symbol': 'Imm2', 'int_number': 44, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Imma': {'enc': '13aDDDbODOcODO0', 'full_symbol': 'I2_1/m2_1/m2_1/a', 'int_number': 74, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Immm': {'enc': '13aDDDbOOOcOOO0', 'full_symbol': 'I2/m2/m2/m', 'int_number': 71, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'P-1': {'enc': '100', 'full_symbol': 'P-1', 'int_number': 2, 'order': 2, 'patterson_symmetry': 'P-1', 'point_group': '-1'}, 'P-3': {'enc': '11nOOO0', 'full_symbol': 'P-3', 'int_number': 147, 'order': 6, 'patterson_symmetry': 'P-3', 'point_group': '-3'}, 'P-31c': {'enc': '12nOOOfOOD0', 'full_symbol': 'P-312/c', 'int_number': 163, 'order': 12, 'patterson_symmetry': 'P-31m', 'point_group': '-3m'}, 'P-31m': {'enc': '12nOOOfOOO0', 'full_symbol': 'P-312/m', 'int_number': 162, 'order': 12, 'patterson_symmetry': 'P-31m', 'point_group': '-3m'}, 'P-3c1': {'enc': '12nOOOeOOD0', 'full_symbol': 'P-32/c1', 'int_number': 165, 'order': 12, 'patterson_symmetry': 'P-3m1', 'point_group': '-3m'}, 'P-3m1': {'enc': '12nOOOeOOO0', 'full_symbol': 'P-32/m1', 'int_number': 164, 'order': 12, 'patterson_symmetry': 'P-3m1', 'point_group': '-3m'}, 'P-4': {'enc': '02bOOOmOOO0', 'full_symbol': 'P-4', 'int_number': 81, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '-4'}, 'P-42_1c': {'enc': '03bOOOmOOOcDDD0', 'full_symbol': 'P-42_1c', 'int_number': 114, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42_1m': {'enc': '03bOOOmOOOcDDO0', 'full_symbol': 'P-42_1m', 'int_number': 113, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42c': {'enc': '03bOOOmOOOcOOD0', 'full_symbol': 'P-42c', 'int_number': 112, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42m': {'enc': '03bOOOmOOOcOOO0', 'full_symbol': 'P-42m', 'int_number': 111, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-43m': {'enc': '04bOOOcOOOdOOOlOOO0', 'full_symbol': 'P-43m', 'int_number': 215, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '-43m'}, 'P-43n': {'enc': '04bOOOcOOOdOOOlDDD0', 'full_symbol': 'P-43n', 'int_number': 218, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '-43m'}, 'P-4b2': {'enc': '03bOOOmOOOjDDO0', 'full_symbol': 'P-4b2', 'int_number': 117, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-4c2': {'enc': '03bOOOmOOOjOOD0', 'full_symbol': 'P-4c2', 'int_number': 116, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-4m2': {'enc': '03bOOOmOOOjOOO0', 'full_symbol': 'P-4m2', 'int_number': 115, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-4n2': {'enc': '03bOOOmOOOjDDD0', 'full_symbol': 'P-4n2', 'int_number': 118, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-6': {'enc': '02nOOOiOOO0', 'full_symbol': 'P-6', 'int_number': 174, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '-6'}, 'P-62c': {'enc': '03nOOOiOODeOOO0', 'full_symbol': 'P-62c', 'int_number': 190, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P-62m': {'enc': '03nOOOiOOOeOOO0', 'full_symbol': 'P-62m', 'int_number': 189, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P-6c2': {'enc': '03nOOOiOODkOOD0', 'full_symbol': 'P-6c2', 'int_number': 188, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P-6m2': {'enc': '03nOOOiOOOkOOO0', 'full_symbol': 'P-6m2', 'int_number': 187, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P1': {'enc': '000', 'full_symbol': 'P1', 'int_number': 1, 'order': 1, 'patterson_symmetry': 'P-1', 'point_group': '1'}, 'P12/c1': {'enc': '11cOOD0', 'full_symbol': 'P12/c1', 'int_number': 13, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12/m1': {'enc': '11cOOO0', 'full_symbol': 'P12/m1', 'int_number': 10, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P121': {'enc': '01cOOO0', 'full_symbol': 'P121', 'int_number': 3, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': '2'}, 'P12_1/c1': {'enc': '11cODD0', 'full_symbol': 'P12_1/c1', 'int_number': 14, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12_1/m1': {'enc': '11cODO0', 'full_symbol': 'P12_1/m1', 'int_number': 11, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12_11': {'enc': '01cODO0', 'full_symbol': 'P12_11', 'int_number': 4, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': '2'}, 'P1c1': {'enc': '01jOOD0', 'full_symbol': 'P1c1', 'int_number': 7, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': 'm'}, 'P1m1': {'enc': '01jOOO0', 'full_symbol': 'P1m1', 'int_number': 6, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': 'm'}, 'P222': {'enc': '02bOOOcOOO0', 'full_symbol': 'P222', 'int_number': 16, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P222_1': {'enc': '02bOODcOOD0', 'full_symbol': 'P222_1', 'int_number': 17, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P23': {'enc': '03bOOOcOOOdOOO0', 'full_symbol': 'P23', 'int_number': 195, 'order': 12, 'patterson_symmetry': 'Pm-3', 'point_group': '23'}, 'P2_12_12': {'enc': '02bOOOcDDO0', 'full_symbol': 'P2_12_12', 'int_number': 18, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P2_12_12_1': {'enc': '02bDODcODD0', 'full_symbol': 'P2_12_12_1', 'int_number': 19, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P2_13': {'enc': '03bDODcODDdOOO0', 'full_symbol': 'P2_13', 'int_number': 198, 'order': 12, 'patterson_symmetry': 'Pm-3', 'point_group': '23'}, 'P3': {'enc': '01nOOO0', 'full_symbol': 'P3', 'int_number': 143, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P312': {'enc': '02nOOOfOOO0', 'full_symbol': 'P312', 'int_number': 149, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '32'}, 'P31c': {'enc': '02nOOOlOOD0', 'full_symbol': 'P31c', 'int_number': 159, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '3m'}, 'P31m': {'enc': '02nOOOlOOO0', 'full_symbol': 'P31m', 'int_number': 157, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '3m'}, 'P321': {'enc': '02nOOOeOOO0', 'full_symbol': 'P321', 'int_number': 150, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '32'}, 'P3_1': {'enc': '01nOOC0', 'full_symbol': 'P3_1', 'int_number': 144, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P3_112': {'enc': '02nOOCfOOE0', 'full_symbol': 'P3_112', 'int_number': 151, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '32'}, 'P3_121': {'enc': '02nOOCeOOO0', 'full_symbol': 'P3_121', 'int_number': 152, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '32'}, 'P3_2': {'enc': '01nOOE0', 'full_symbol': 'P3_2', 'int_number': 145, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P3_212': {'enc': '02nOOEfOOC0', 'full_symbol': 'P3_212', 'int_number': 153, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '32'}, 'P3_221': {'enc': '02nOOEeOOO0', 'full_symbol': 'P3_221', 'int_number': 154, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '32'}, 'P3c1': {'enc': '02nOOOkOOD0', 'full_symbol': 'P3c1', 'int_number': 158, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '3m'}, 'P3m1': {'enc': '02nOOOkOOO0', 'full_symbol': 'P3m1', 'int_number': 156, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '3m'}, 'P4': {'enc': '02bOOOgOOO0', 'full_symbol': 'P4', 'int_number': 75, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4/m': {'enc': '12bOOOgOOO0', 'full_symbol': 'P4/m', 'int_number': 83, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4/mbm': {'enc': '13bOOOgOOOcDDO0', 'full_symbol': 'P4/m2_1/b2/m', 'int_number': 127, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mcc': {'enc': '13bOOOgOOOcOOD0', 'full_symbol': 'P4/m2/c2/c', 'int_number': 124, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mmm': {'enc': '13bOOOgOOOcOOO0', 'full_symbol': 'P4/m2/m2/m', 'int_number': 123, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mnc': {'enc': '13bOOOgOOOcDDD0', 'full_symbol': 'P4/m2_1/n2/c', 'int_number': 128, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/n': {'enc': '03bOOOgDDOhDDO1YBO', 'full_symbol': 'P4/n', 'int_number': 85, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4/nbm': {'enc': '04bOOOgOOOcOOOhDDO1YYO', 'full_symbol': 'P4/n2/b2/m', 'int_number': 125, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/ncc': {'enc': '04bOOOgDDOcDDDhDDO1YBO', 'full_symbol': 'P4/n2_1/c2/c', 'int_number': 130, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/nmm': {'enc': '04bOOOgDDOcDDOhDDO1YBO', 'full_symbol': 'P4/n2_1/m2/m', 'int_number': 129, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/nnc': {'enc': '04bOOOgOOOcOOOhDDD1YYY', 'full_symbol': 'P4/n2/n2/c', 'int_number': 126, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P422': {'enc': '03bOOOgOOOcOOO0', 'full_symbol': 'P422', 'int_number': 89, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P42_12': {'enc': '03bOOOgDDOcDDO0', 'full_symbol': 'P42_12', 'int_number': 90, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P432': {'enc': '04bOOOcOOOdOOOeOOO0', 'full_symbol': 'P432', 'int_number': 207, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_1': {'enc': '02bOODgOOB0', 'full_symbol': 'P4_1', 'int_number': 76, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_122': {'enc': '03bOODgOOBcOOO0', 'full_symbol': 'P4_122', 'int_number': 91, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_12_12': {'enc': '03bOODgDDBcDDB0', 'full_symbol': 'P4_12_12', 'int_number': 92, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_132': {'enc': '04bDODcODDdOOOeFBB0', 'full_symbol': 'P4_132', 'int_number': 213, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_2': {'enc': '02bOOOgOOD0', 'full_symbol': 'P4_2', 'int_number': 77, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_2/m': {'enc': '12bOOOgOOD0', 'full_symbol': 'P4_2/m', 'int_number': 84, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4_2/mbc': {'enc': '13bOOOgOODcDDO0', 'full_symbol': 'P4_2/m2_1/b2/c', 'int_number': 135, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mcm': {'enc': '13bOOOgOODcOOD0', 'full_symbol': 'P4_2/m2/c2/m', 'int_number': 132, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mmc': {'enc': '13bOOOgOODcOOO0', 'full_symbol': 'P4_2/m2/m2/c', 'int_number': 131, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mnm': {'enc': '13bOOOgDDDcDDD0', 'full_symbol': 'P4_2/m2_1/n2/m', 'int_number': 136, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/n': {'enc': '03bOOOgDDDhDDD1YYY', 'full_symbol': 'P4_2/n', 'int_number': 86, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4_2/nbc': {'enc': '04bOOOgDDDcOODhDDD1YBY', 'full_symbol': 'P4_2/n2/b2/c', 'int_number': 133, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/ncm': {'enc': '04bOOOgDDDcDDOhDDD1YBY', 'full_symbol': 'P4_2/n2_1/c2/m', 'int_number': 138, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/nmc': {'enc': '04bOOOgDDDcDDDhDDD1YBY', 'full_symbol': 'P4_2/n2_1/m2/c', 'int_number': 137, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/nnm': {'enc': '04bOOOgDDDcOOOhDDD1YBY', 'full_symbol': 'P4_2/n2/n2/m', 'int_number': 134, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_222': {'enc': '03bOOOgOODcOOO0', 'full_symbol': 'P4_222', 'int_number': 93, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_22_12': {'enc': '03bOOOgDDDcDDD0', 'full_symbol': 'P4_22_12', 'int_number': 94, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_232': {'enc': '04bOOOcOOOdOOOeDDD0', 'full_symbol': 'P4_232', 'int_number': 208, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_2bc': {'enc': '03bOOOgOODjDDO0', 'full_symbol': 'P4_2bc', 'int_number': 106, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2cm': {'enc': '03bOOOgOODjOOD0', 'full_symbol': 'P4_2cm', 'int_number': 101, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2mc': {'enc': '03bOOOgOODjOOO0', 'full_symbol': 'P4_2mc', 'int_number': 105, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2nm': {'enc': '03bOOOgDDDjDDD0', 'full_symbol': 'P4_2nm', 'int_number': 102, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_3': {'enc': '02bOODgOOF0', 'full_symbol': 'P4_3', 'int_number': 78, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_322': {'enc': '03bOODgOOFcOOO0', 'full_symbol': 'P4_322', 'int_number': 95, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_32_12': {'enc': '03bOODgDDFcDDF0', 'full_symbol': 'P4_32_12', 'int_number': 96, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_332': {'enc': '04bDODcODDdOOOeBFF0', 'full_symbol': 'P4_332', 'int_number': 212, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4bm': {'enc': '03bOOOgOOOjDDO0', 'full_symbol': 'P4bm', 'int_number': 100, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4cc': {'enc': '03bOOOgOOOjOOD0', 'full_symbol': 'P4cc', 'int_number': 103, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4mm': {'enc': '03bOOOgOOOjOOO0', 'full_symbol': 'P4mm', 'int_number': 99, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4nc': {'enc': '03bOOOgOOOjDDD0', 'full_symbol': 'P4nc', 'int_number': 104, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P6': {'enc': '02nOOObOOO0', 'full_symbol': 'P6', 'int_number': 168, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6/m': {'enc': '12nOOObOOO0', 'full_symbol': 'P6/m', 'int_number': 175, 'order': 12, 'patterson_symmetry': 'P6/m', 'point_group': '6/m'}, 'P6/mcc': {'enc': '13nOOObOOOeOOD0', 'full_symbol': 'P6/m2/c2/c', 'int_number': 192, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6/mmm': {'enc': '13nOOObOOOeOOO0', 'full_symbol': 'P6/m2/m2/m', 'int_number': 191, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P622': {'enc': '03nOOObOOOeOOO0', 'full_symbol': 'P622', 'int_number': 177, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_1': {'enc': '02nOOCbOOD0', 'full_symbol': 'P6_1', 'int_number': 169, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_122': {'enc': '03nOOCbOODeOOC0', 'full_symbol': 'P6_122', 'int_number': 178, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_2': {'enc': '02nOOEbOOO0', 'full_symbol': 'P6_2', 'int_number': 171, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_222': {'enc': '03nOOEbOOOeOOE0', 'full_symbol': 'P6_222', 'int_number': 180, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_3': {'enc': '02nOOObOOD0', 'full_symbol': 'P6_3', 'int_number': 173, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_3/m': {'enc': '12nOOObOOD0', 'full_symbol': 'P6_3/m', 'int_number': 176, 'order': 12, 'patterson_symmetry': 'P6/m', 'point_group': '6/m'}, 'P6_3/mcm': {'enc': '13nOOObOODeOOD0', 'full_symbol': 'P6_3/m2/c2/m', 'int_number': 193, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6_3/mmc': {'enc': '13nOOObOODeOOO0', 'full_symbol': 'P6_3/m2/m2/c', 'int_number': 194, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6_322': {'enc': '03nOOObOODeOOO0', 'full_symbol': 'P6_322', 'int_number': 182, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_3cm': {'enc': '03nOOObOODkOOD0', 'full_symbol': 'P6_3cm', 'int_number': 185, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6_3mc': {'enc': '03nOOObOODkOOO0', 'full_symbol': 'P6_3mc', 'int_number': 186, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6_4': {'enc': '02nOOCbOOO0', 'full_symbol': 'P6_4', 'int_number': 172, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_422': {'enc': '03nOOCbOOOeOOC0', 'full_symbol': 'P6_422', 'int_number': 181, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_5': {'enc': '02nOOEbOOD0', 'full_symbol': 'P6_5', 'int_number': 170, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_522': {'enc': '03nOOEbOODeOOE0', 'full_symbol': 'P6_522', 'int_number': 179, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6cc': {'enc': '03nOOObOOOkOOD0', 'full_symbol': 'P6cc', 'int_number': 184, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6mm': {'enc': '03nOOObOOOkOOO0', 'full_symbol': 'P6mm', 'int_number': 183, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'Pa-3': {'enc': '13bDODcODDdOOO0', 'full_symbol': 'P2_1/a-3', 'int_number': 205, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pba2': {'enc': '02bOOOjDDO0', 'full_symbol': 'Pba2', 'int_number': 32, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pbam': {'enc': '12bOOOcDDO0', 'full_symbol': 'P2_1/b2_1/a2/m', 'int_number': 55, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pban': {'enc': '03bOOOcOOOhDDO1BBO', 'full_symbol': 'P2/b2/a2/n', 'int_number': 50, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbca': {'enc': '12bDODcODD0', 'full_symbol': 'P2_1/b2_1/c2_1/a', 'int_number': 61, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbcm': {'enc': '12bOODcODD0', 'full_symbol': 'P2/b2_1/c2_1/m', 'int_number': 57, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbcn': {'enc': '12bDDDcOOD0', 'full_symbol': 'P2_1/b2/c2_1/n', 'int_number': 60, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pca2_1': {'enc': '02bOODjDOO0', 'full_symbol': 'Pca2_1', 'int_number': 29, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pcc2': {'enc': '02bOOOjOOD0', 'full_symbol': 'Pcc2', 'int_number': 27, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pcca': {'enc': '12bDOOcOOD0', 'full_symbol': 'P2_1/c2/c2/a', 'int_number': 54, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pccm': {'enc': '12bOOOcOOD0', 'full_symbol': 'P2/c2/c2/m', 'int_number': 49, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pccn': {'enc': '12bDDOcODD0', 'full_symbol': 'P2_1/c2_1/c2/n', 'int_number': 56, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pm-3': {'enc': '13bOOOcOOOdOOO0', 'full_symbol': 'P2/m-3', 'int_number': 200, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pm-3m': {'enc': '14bOOOcOOOdOOOeOOO0', 'full_symbol': 'P4/m-32/m', 'int_number': 221, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pm-3n': {'enc': '14bOOOcOOOdOOOeDDD0', 'full_symbol': 'P4_2/m-32/n', 'int_number': 223, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pma2': {'enc': '02bOOOjDOO0', 'full_symbol': 'Pma2', 'int_number': 28, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmc2_1': {'enc': '02bOODjOOD0', 'full_symbol': 'Pmc2_1', 'int_number': 26, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmm2': {'enc': '02bOOOjOOO0', 'full_symbol': 'Pmm2', 'int_number': 25, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmma': {'enc': '12bDOOcOOO0', 'full_symbol': 'P2_1/m2/m2/a', 'int_number': 51, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmmm': {'enc': '12bOOOcOOO0', 'full_symbol': 'P2/m2/m2/m', 'int_number': 47, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmmn': {'enc': '03bOOOcDDOhDDO1BBO', 'full_symbol': 'P2_1/m2_1/m2/n', 'int_number': 59, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmn2_1': {'enc': '02bDODjDOD0', 'full_symbol': 'Pmn2_1', 'int_number': 31, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmna': {'enc': '12bDODcDOD0', 'full_symbol': 'P2/m2/n2_1/a', 'int_number': 53, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pn-3': {'enc': '04bOOOcOOOdOOOhDDD1YYY', 'full_symbol': 'P2/n-3', 'int_number': 201, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pn-3m': {'enc': '05bOOOcOOOdOOOeDDDhDDD1YYY', 'full_symbol': 'P4_2/n-32/m', 'int_number': 224, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pn-3n': {'enc': '05bOOOcOOOdOOOeOOOhDDD1YYY', 'full_symbol': 'P4/n-32/n', 'int_number': 222, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pna2_1': {'enc': '02bOODjDDO0', 'full_symbol': 'Pna2_1', 'int_number': 33, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnc2': {'enc': '02bOOOjODD0', 'full_symbol': 'Pnc2', 'int_number': 30, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnma': {'enc': '12bDODcODO0', 'full_symbol': 'P2_1/n2_1/m2_1/a', 'int_number': 62, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnn2': {'enc': '02bOOOjDDD0', 'full_symbol': 'Pnn2', 'int_number': 34, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnna': {'enc': '12bDOOcDDD0', 'full_symbol': 'P2/n2_1/n2/a', 'int_number': 52, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnnm': {'enc': '12bOOOcDDD0', 'full_symbol': 'P2_1/n2_1/n2/m', 'int_number': 58, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnnn': {'enc': '03bOOOcOOOhDDD1BBB', 'full_symbol': 'P2/n2/n2/n', 'int_number': 48, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'R-3': {'enc': '12aECCnOOO0', 'full_symbol': 'R-3', 'int_number': 148, 'order': 18, 'patterson_symmetry': 'R-3', 'point_group': '-3'}, 'R-3c': {'enc': '13aECCnOOOeOOD0', 'full_symbol': 'R-32/c', 'int_number': 167, 'order': 36, 'patterson_symmetry': 'R-3m', 'point_group': '-3m'}, 'R-3m': {'enc': '13aECCnOOOeOOO0', 'full_symbol': 'R-32/m', 'int_number': 166, 'order': 36, 'patterson_symmetry': 'R-3m', 'point_group': '-3m'}, 'R3': {'enc': '02aECCnOOO0', 'full_symbol': 'R3', 'int_number': 146, 'order': 9, 'patterson_symmetry': 'R-3', 'point_group': '3'}, 'R32': {'enc': '03aECCnOOOeOOO0', 'full_symbol': 'R32', 'int_number': 155, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '32'}, 'R3c': {'enc': '03aECCnOOOkOOD0', 'full_symbol': 'R3c', 'int_number': 161, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '3m'}, 'R3m': {'enc': '03aECCnOOOkOOO0', 'full_symbol': 'R3m', 'int_number': 160, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '3m'}}[source]
                                                                                                  +sg_encoding = {'Aba2': {'enc': '03aODDbOOOjDDO0', 'full_symbol': 'Aea2', 'int_number': 41, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Abm2': {'enc': '03aODDbOOOjODO0', 'full_symbol': 'Aem2', 'int_number': 39, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Aea2': {'enc': '03aODDbOOOjDDO0', 'full_symbol': 'Aea2', 'int_number': 41, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Aem2': {'enc': '03aODDbOOOjODO0', 'full_symbol': 'Aem2', 'int_number': 39, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Ama2': {'enc': '03aODDbOOOjDOO0', 'full_symbol': 'Ama2', 'int_number': 40, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'Amm2': {'enc': '03aODDbOOOjOOO0', 'full_symbol': 'Amm2', 'int_number': 38, 'order': 8, 'patterson_symmetry': 'Ammm (Cmmm)', 'point_group': 'mm2'}, 'C12/c1': {'enc': '12aDDOcOOD0', 'full_symbol': 'C12/c1', 'int_number': 15, 'order': 8, 'patterson_symmetry': 'C12/m1', 'point_group': '2/m'}, 'C12/m1': {'enc': '12aDDOcOOO0', 'full_symbol': 'C12/m1', 'int_number': 12, 'order': 8, 'patterson_symmetry': 'C12/m1', 'point_group': '2/m'}, 'C121': {'enc': '02aDDOcOOO0', 'full_symbol': 'C121', 'int_number': 5, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': '2'}, 'C1c1': {'enc': '02aDDOjOOD0', 'full_symbol': 'C1c1', 'int_number': 9, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': 'm'}, 'C1m1': {'enc': '02aDDOjOOO0', 'full_symbol': 'C1m1', 'int_number': 8, 'order': 4, 'patterson_symmetry': 'C12/m1', 'point_group': 'm'}, 'C222': {'enc': '03aDDObOOOcOOO0', 'full_symbol': 'C222', 'int_number': 21, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': '222'}, 'C222_1': {'enc': '03aDDObOODcOOD0', 'full_symbol': 'C222_1', 'int_number': 20, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': '222'}, 'Ccc2': {'enc': '03aDDObOOOjOOD0', 'full_symbol': 'Ccc2', 'int_number': 37, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Ccca': {'enc': '04aDDObDDOcOOOhODD1OBB', 'full_symbol': 'C2/c2/c2/e', 'int_number': 68, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Ccce': {'enc': '04aDDObDDOcOOOhODD1OBB', 'full_symbol': 'C2/c2/c2/e', 'int_number': 68, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cccm': {'enc': '13aDDObOOOcOOD0', 'full_symbol': 'C2/c2/c2/m', 'int_number': 66, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmc2_1': {'enc': '03aDDObOODjOOD0', 'full_symbol': 'Cmc2_1', 'int_number': 36, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Cmce': {'enc': '13aDDObODDcODD0', 'full_symbol': 'C2/m2/c2_1/e', 'int_number': 64, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmcm': {'enc': '13aDDObOODcOOD0', 'full_symbol': 'C2/m2/c2_1/m', 'int_number': 63, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmm2': {'enc': '03aDDObOOOjOOO0', 'full_symbol': 'Cmm2', 'int_number': 35, 'order': 8, 'patterson_symmetry': 'Cmmm', 'point_group': 'mm2'}, 'Cmma': {'enc': '13aDDObODOcODO0', 'full_symbol': 'C2/m2/m2/e', 'int_number': 67, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmme': {'enc': '13aDDObODOcODO0', 'full_symbol': 'C2/m2/m2/e', 'int_number': 67, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'Cmmm': {'enc': '13aDDObOOOcOOO0', 'full_symbol': 'C2/m2/m2/m', 'int_number': 65, 'order': 16, 'patterson_symmetry': 'Cmmm', 'point_group': 'mmm'}, 'F-43c': {'enc': '06aODDaDODbOOOcOOOdOOOlDDD0', 'full_symbol': 'F-43c', 'int_number': 219, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '-43m'}, 'F-43m': {'enc': '06aODDaDODbOOOcOOOdOOOlOOO0', 'full_symbol': 'F-43m', 'int_number': 216, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '-43m'}, 'F222': {'enc': '04aODDaDODbOOOcOOO0', 'full_symbol': 'F222', 'int_number': 22, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': '222'}, 'F23': {'enc': '05aODDaDODbOOOcOOOdOOO0', 'full_symbol': 'F23', 'int_number': 196, 'order': 48, 'patterson_symmetry': 'Fm-3', 'point_group': '23'}, 'F432': {'enc': '06aODDaDODbOOOcOOOdOOOeOOO0', 'full_symbol': 'F432', 'int_number': 209, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '432'}, 'F4_132': {'enc': '06aODDaDODbODDcDDOdOOOeFBF0', 'full_symbol': 'F4_132', 'int_number': 210, 'order': 96, 'patterson_symmetry': 'Fm-3m', 'point_group': '432'}, 'Fd-3': {'enc': '06aODDaDODbOOOcOOOdOOOhBBB1ZZZ', 'full_symbol': 'F2/d-3', 'int_number': 203, 'order': 96, 'patterson_symmetry': 'Fm-3', 'point_group': 'm-3'}, 'Fd-3c': {'enc': '07aODDaDODbODDcDDOdOOOeFBFhFFF1XXX', 'full_symbol': 'F4_1/d-32/c', 'int_number': 228, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fd-3m': {'enc': '07aODDaDODbODDcDDOdOOOeFBFhBBB1ZZZ', 'full_symbol': 'F4_1/d-32/m', 'int_number': 227, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fdd2': {'enc': '04aODDaDODbOOOjBBB0', 'full_symbol': 'Fdd2', 'int_number': 43, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': 'mm2'}, 'Fddd': {'enc': '05aODDaDODbOOOcOOOhBBB1ZZZ', 'full_symbol': 'F2/d2/d2/d', 'int_number': 70, 'order': 32, 'patterson_symmetry': 'Fmmm', 'point_group': 'mmm'}, 'Fm-3': {'enc': '15aODDaDODbOOOcOOOdOOO0', 'full_symbol': 'F2/m-3', 'int_number': 202, 'order': 96, 'patterson_symmetry': 'Fm-3', 'point_group': 'm-3'}, 'Fm-3c': {'enc': '16aODDaDODbOOOcOOOdOOOeDDD0', 'full_symbol': 'F4/m-32/c', 'int_number': 226, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fm-3m': {'enc': '16aODDaDODbOOOcOOOdOOOeOOO0', 'full_symbol': 'F4/m-32/m', 'int_number': 225, 'order': 192, 'patterson_symmetry': 'Fm-3m', 'point_group': 'm-3m'}, 'Fmm2': {'enc': '04aODDaDODbOOOjOOO0', 'full_symbol': 'Fmm2', 'int_number': 42, 'order': 16, 'patterson_symmetry': 'Fmmm', 'point_group': 'mm2'}, 'Fmmm': {'enc': '14aODDaDODbOOOcOOO0', 'full_symbol': 'F2/m2/m2/m', 'int_number': 69, 'order': 32, 'patterson_symmetry': 'Fmmm', 'point_group': 'mmm'}, 'I-4': {'enc': '03aDDDbOOOmOOO0', 'full_symbol': 'I-4', 'int_number': 82, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '-4'}, 'I-42d': {'enc': '04aDDDbOOOmOOOcDOF0', 'full_symbol': 'I-42d', 'int_number': 122, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-42m': {'enc': '04aDDDbOOOmOOOcOOO0', 'full_symbol': 'I-42m', 'int_number': 121, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-43d': {'enc': '05aDDDbDODcODDdOOOlBBB0', 'full_symbol': 'I-43d', 'int_number': 220, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '-43m'}, 'I-43m': {'enc': '05aDDDbOOOcOOOdOOOlOOO0', 'full_symbol': 'I-43m', 'int_number': 217, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '-43m'}, 'I-4c2': {'enc': '04aDDDbOOOmOOOjOOD0', 'full_symbol': 'I-4c2', 'int_number': 120, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I-4m2': {'enc': '04aDDDbOOOmOOOjOOO0', 'full_symbol': 'I-4m2', 'int_number': 119, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '-42m'}, 'I222': {'enc': '03aDDDbOOOcOOO0', 'full_symbol': 'I222', 'int_number': 23, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': '222'}, 'I23': {'enc': '04aDDDbOOOcOOOdOOO0', 'full_symbol': 'I23', 'int_number': 197, 'order': 24, 'patterson_symmetry': 'Im-3', 'point_group': '23'}, 'I2_12_12_1': {'enc': '03aDDDbDODcODD0', 'full_symbol': 'I2_12_12_1', 'int_number': 24, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': '222'}, 'I2_13': {'enc': '04aDDDbDODcODDdOOO0', 'full_symbol': 'I2_13', 'int_number': 199, 'order': 24, 'patterson_symmetry': 'Im-3', 'point_group': '23'}, 'I4': {'enc': '03aDDDbOOOgOOO0', 'full_symbol': 'I4', 'int_number': 79, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '4'}, 'I4/m': {'enc': '13aDDDbOOOgOOO0', 'full_symbol': 'I4/m', 'int_number': 87, 'order': 16, 'patterson_symmetry': 'I4/m', 'point_group': '4/m'}, 'I4/mcm': {'enc': '14aDDDbOOOgOOOcOOD0', 'full_symbol': 'I4/m2/c2/m', 'int_number': 140, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4/mmm': {'enc': '14aDDDbOOOgOOOcOOO0', 'full_symbol': 'I4/m2/m2/m', 'int_number': 139, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I422': {'enc': '04aDDDbOOOgOOOcOOO0', 'full_symbol': 'I422', 'int_number': 97, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '422'}, 'I432': {'enc': '05aDDDbOOOcOOOdOOOeOOO0', 'full_symbol': 'I432', 'int_number': 211, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '432'}, 'I4_1': {'enc': '03aDDDbDDDgODB0', 'full_symbol': 'I4_1', 'int_number': 80, 'order': 8, 'patterson_symmetry': 'I4/m', 'point_group': '4'}, 'I4_1/a': {'enc': '04aDDDbDDDgODBhODB1OYZ', 'full_symbol': 'I4_1/a', 'int_number': 88, 'order': 16, 'patterson_symmetry': 'I4/m', 'point_group': '4/m'}, 'I4_1/acd': {'enc': '05aDDDbDDDgODBcDOBhODB1OBZ', 'full_symbol': 'I4_1/a2/c2/d', 'int_number': 142, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4_1/amd': {'enc': '05aDDDbDDDgODBcDOFhODB1OBZ', 'full_symbol': 'I4_1/a2/m2/d', 'int_number': 141, 'order': 32, 'patterson_symmetry': 'I4/mmm', 'point_group': '4/mmm'}, 'I4_122': {'enc': '04aDDDbDDDgODBcDOF0', 'full_symbol': 'I4_122', 'int_number': 98, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '422'}, 'I4_132': {'enc': '05aDDDbDODcODDdOOOeFBB0', 'full_symbol': 'I4_132', 'int_number': 214, 'order': 48, 'patterson_symmetry': 'Im-3m', 'point_group': '432'}, 'I4_1cd': {'enc': '04aDDDbDDDgODBjOOD0', 'full_symbol': 'I4_1cd', 'int_number': 110, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4_1md': {'enc': '04aDDDbDDDgODBjOOO0', 'full_symbol': 'I4_1md', 'int_number': 109, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4cm': {'enc': '04aDDDbOOOgOOOjOOD0', 'full_symbol': 'I4cm', 'int_number': 108, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'I4mm': {'enc': '04aDDDbOOOgOOOjOOO0', 'full_symbol': 'I4mm', 'int_number': 107, 'order': 16, 'patterson_symmetry': 'I4/mmm', 'point_group': '4mm'}, 'Ia-3': {'enc': '14aDDDbDODcODDdOOO0', 'full_symbol': 'I2_1/a-3', 'int_number': 206, 'order': 48, 'patterson_symmetry': 'Im-3', 'point_group': 'm-3'}, 'Ia-3d': {'enc': '15aDDDbDODcODDdOOOeFBB0', 'full_symbol': 'I4_1/a-32/d', 'int_number': 230, 'order': 96, 'patterson_symmetry': 'Im-3m', 'point_group': 'm-3m'}, 'Iba2': {'enc': '03aDDDbOOOjDDO0', 'full_symbol': 'Iba2', 'int_number': 45, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Ibam': {'enc': '13aDDDbOOOcDDO0', 'full_symbol': 'I2/b2/a2/m', 'int_number': 72, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Ibca': {'enc': '13aDDDbDODcODD0', 'full_symbol': 'I2_1/b2_1/c2_1/a', 'int_number': 73, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Im-3': {'enc': '14aDDDbOOOcOOOdOOO0', 'full_symbol': 'I2/m-3', 'int_number': 204, 'order': 48, 'patterson_symmetry': 'Im-3', 'point_group': 'm-3'}, 'Im-3m': {'enc': '15aDDDbOOOcOOOdOOOeOOO0', 'full_symbol': 'I4/m-32/m', 'int_number': 229, 'order': 96, 'patterson_symmetry': 'Im-3m', 'point_group': 'm-3m'}, 'Ima2': {'enc': '03aDDDbOOOjDOO0', 'full_symbol': 'Ima2', 'int_number': 46, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Imm2': {'enc': '03aDDDbOOOjOOO0', 'full_symbol': 'Imm2', 'int_number': 44, 'order': 8, 'patterson_symmetry': 'Immm', 'point_group': 'mm2'}, 'Imma': {'enc': '13aDDDbODOcODO0', 'full_symbol': 'I2_1/m2_1/m2_1/a', 'int_number': 74, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'Immm': {'enc': '13aDDDbOOOcOOO0', 'full_symbol': 'I2/m2/m2/m', 'int_number': 71, 'order': 16, 'patterson_symmetry': 'Immm', 'point_group': 'mmm'}, 'P-1': {'enc': '100', 'full_symbol': 'P-1', 'int_number': 2, 'order': 2, 'patterson_symmetry': 'P-1', 'point_group': '-1'}, 'P-3': {'enc': '11nOOO0', 'full_symbol': 'P-3', 'int_number': 147, 'order': 6, 'patterson_symmetry': 'P-3', 'point_group': '-3'}, 'P-31c': {'enc': '12nOOOfOOD0', 'full_symbol': 'P-312/c', 'int_number': 163, 'order': 12, 'patterson_symmetry': 'P-31m', 'point_group': '-3m'}, 'P-31m': {'enc': '12nOOOfOOO0', 'full_symbol': 'P-312/m', 'int_number': 162, 'order': 12, 'patterson_symmetry': 'P-31m', 'point_group': '-3m'}, 'P-3c1': {'enc': '12nOOOeOOD0', 'full_symbol': 'P-32/c1', 'int_number': 165, 'order': 12, 'patterson_symmetry': 'P-3m1', 'point_group': '-3m'}, 'P-3m1': {'enc': '12nOOOeOOO0', 'full_symbol': 'P-32/m1', 'int_number': 164, 'order': 12, 'patterson_symmetry': 'P-3m1', 'point_group': '-3m'}, 'P-4': {'enc': '02bOOOmOOO0', 'full_symbol': 'P-4', 'int_number': 81, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '-4'}, 'P-42_1c': {'enc': '03bOOOmOOOcDDD0', 'full_symbol': 'P-42_1c', 'int_number': 114, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42_1m': {'enc': '03bOOOmOOOcDDO0', 'full_symbol': 'P-42_1m', 'int_number': 113, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42c': {'enc': '03bOOOmOOOcOOD0', 'full_symbol': 'P-42c', 'int_number': 112, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-42m': {'enc': '03bOOOmOOOcOOO0', 'full_symbol': 'P-42m', 'int_number': 111, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-43m': {'enc': '04bOOOcOOOdOOOlOOO0', 'full_symbol': 'P-43m', 'int_number': 215, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '-43m'}, 'P-43n': {'enc': '04bOOOcOOOdOOOlDDD0', 'full_symbol': 'P-43n', 'int_number': 218, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '-43m'}, 'P-4b2': {'enc': '03bOOOmOOOjDDO0', 'full_symbol': 'P-4b2', 'int_number': 117, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-4c2': {'enc': '03bOOOmOOOjOOD0', 'full_symbol': 'P-4c2', 'int_number': 116, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-4m2': {'enc': '03bOOOmOOOjOOO0', 'full_symbol': 'P-4m2', 'int_number': 115, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-4n2': {'enc': '03bOOOmOOOjDDD0', 'full_symbol': 'P-4n2', 'int_number': 118, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '-42m'}, 'P-6': {'enc': '02nOOOiOOO0', 'full_symbol': 'P-6', 'int_number': 174, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '-6'}, 'P-62c': {'enc': '03nOOOiOODeOOO0', 'full_symbol': 'P-62c', 'int_number': 190, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P-62m': {'enc': '03nOOOiOOOeOOO0', 'full_symbol': 'P-62m', 'int_number': 189, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P-6c2': {'enc': '03nOOOiOODkOOD0', 'full_symbol': 'P-6c2', 'int_number': 188, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P-6m2': {'enc': '03nOOOiOOOkOOO0', 'full_symbol': 'P-6m2', 'int_number': 187, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '-6m2'}, 'P1': {'enc': '000', 'full_symbol': 'P1', 'int_number': 1, 'order': 1, 'patterson_symmetry': 'P-1', 'point_group': '1'}, 'P12/c1': {'enc': '11cOOD0', 'full_symbol': 'P12/c1', 'int_number': 13, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12/m1': {'enc': '11cOOO0', 'full_symbol': 'P12/m1', 'int_number': 10, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P121': {'enc': '01cOOO0', 'full_symbol': 'P121', 'int_number': 3, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': '2'}, 'P12_1/c1': {'enc': '11cODD0', 'full_symbol': 'P12_1/c1', 'int_number': 14, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12_1/m1': {'enc': '11cODO0', 'full_symbol': 'P12_1/m1', 'int_number': 11, 'order': 4, 'patterson_symmetry': 'P12/m1', 'point_group': '2/m'}, 'P12_11': {'enc': '01cODO0', 'full_symbol': 'P12_11', 'int_number': 4, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': '2'}, 'P1c1': {'enc': '01jOOD0', 'full_symbol': 'P1c1', 'int_number': 7, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': 'm'}, 'P1m1': {'enc': '01jOOO0', 'full_symbol': 'P1m1', 'int_number': 6, 'order': 2, 'patterson_symmetry': 'P12/m1', 'point_group': 'm'}, 'P222': {'enc': '02bOOOcOOO0', 'full_symbol': 'P222', 'int_number': 16, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P222_1': {'enc': '02bOODcOOD0', 'full_symbol': 'P222_1', 'int_number': 17, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P23': {'enc': '03bOOOcOOOdOOO0', 'full_symbol': 'P23', 'int_number': 195, 'order': 12, 'patterson_symmetry': 'Pm-3', 'point_group': '23'}, 'P2_12_12': {'enc': '02bOOOcDDO0', 'full_symbol': 'P2_12_12', 'int_number': 18, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P2_12_12_1': {'enc': '02bDODcODD0', 'full_symbol': 'P2_12_12_1', 'int_number': 19, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': '222'}, 'P2_13': {'enc': '03bDODcODDdOOO0', 'full_symbol': 'P2_13', 'int_number': 198, 'order': 12, 'patterson_symmetry': 'Pm-3', 'point_group': '23'}, 'P3': {'enc': '01nOOO0', 'full_symbol': 'P3', 'int_number': 143, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P312': {'enc': '02nOOOfOOO0', 'full_symbol': 'P312', 'int_number': 149, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '32'}, 'P31c': {'enc': '02nOOOlOOD0', 'full_symbol': 'P31c', 'int_number': 159, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '3m'}, 'P31m': {'enc': '02nOOOlOOO0', 'full_symbol': 'P31m', 'int_number': 157, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '3m'}, 'P321': {'enc': '02nOOOeOOO0', 'full_symbol': 'P321', 'int_number': 150, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '32'}, 'P3_1': {'enc': '01nOOC0', 'full_symbol': 'P3_1', 'int_number': 144, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P3_112': {'enc': '02nOOCfOOE0', 'full_symbol': 'P3_112', 'int_number': 151, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '32'}, 'P3_121': {'enc': '02nOOCeOOO0', 'full_symbol': 'P3_121', 'int_number': 152, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '32'}, 'P3_2': {'enc': '01nOOE0', 'full_symbol': 'P3_2', 'int_number': 145, 'order': 3, 'patterson_symmetry': 'P-3', 'point_group': '3'}, 'P3_212': {'enc': '02nOOEfOOC0', 'full_symbol': 'P3_212', 'int_number': 153, 'order': 6, 'patterson_symmetry': 'P-31m', 'point_group': '32'}, 'P3_221': {'enc': '02nOOEeOOO0', 'full_symbol': 'P3_221', 'int_number': 154, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '32'}, 'P3c1': {'enc': '02nOOOkOOD0', 'full_symbol': 'P3c1', 'int_number': 158, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '3m'}, 'P3m1': {'enc': '02nOOOkOOO0', 'full_symbol': 'P3m1', 'int_number': 156, 'order': 6, 'patterson_symmetry': 'P-3m1', 'point_group': '3m'}, 'P4': {'enc': '02bOOOgOOO0', 'full_symbol': 'P4', 'int_number': 75, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4/m': {'enc': '12bOOOgOOO0', 'full_symbol': 'P4/m', 'int_number': 83, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4/mbm': {'enc': '13bOOOgOOOcDDO0', 'full_symbol': 'P4/m2_1/b2/m', 'int_number': 127, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mcc': {'enc': '13bOOOgOOOcOOD0', 'full_symbol': 'P4/m2/c2/c', 'int_number': 124, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mmm': {'enc': '13bOOOgOOOcOOO0', 'full_symbol': 'P4/m2/m2/m', 'int_number': 123, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/mnc': {'enc': '13bOOOgOOOcDDD0', 'full_symbol': 'P4/m2_1/n2/c', 'int_number': 128, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/n': {'enc': '03bOOOgDDOhDDO1YBO', 'full_symbol': 'P4/n', 'int_number': 85, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4/nbm': {'enc': '04bOOOgOOOcOOOhDDO1YYO', 'full_symbol': 'P4/n2/b2/m', 'int_number': 125, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/ncc': {'enc': '04bOOOgDDOcDDDhDDO1YBO', 'full_symbol': 'P4/n2_1/c2/c', 'int_number': 130, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/nmm': {'enc': '04bOOOgDDOcDDOhDDO1YBO', 'full_symbol': 'P4/n2_1/m2/m', 'int_number': 129, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4/nnc': {'enc': '04bOOOgOOOcOOOhDDD1YYY', 'full_symbol': 'P4/n2/n2/c', 'int_number': 126, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P422': {'enc': '03bOOOgOOOcOOO0', 'full_symbol': 'P422', 'int_number': 89, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P42_12': {'enc': '03bOOOgDDOcDDO0', 'full_symbol': 'P42_12', 'int_number': 90, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P432': {'enc': '04bOOOcOOOdOOOeOOO0', 'full_symbol': 'P432', 'int_number': 207, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_1': {'enc': '02bOODgOOB0', 'full_symbol': 'P4_1', 'int_number': 76, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_122': {'enc': '03bOODgOOBcOOO0', 'full_symbol': 'P4_122', 'int_number': 91, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_12_12': {'enc': '03bOODgDDBcDDB0', 'full_symbol': 'P4_12_12', 'int_number': 92, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_132': {'enc': '04bDODcODDdOOOeFBB0', 'full_symbol': 'P4_132', 'int_number': 213, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_2': {'enc': '02bOOOgOOD0', 'full_symbol': 'P4_2', 'int_number': 77, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_2/m': {'enc': '12bOOOgOOD0', 'full_symbol': 'P4_2/m', 'int_number': 84, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4_2/mbc': {'enc': '13bOOOgOODcDDO0', 'full_symbol': 'P4_2/m2_1/b2/c', 'int_number': 135, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mcm': {'enc': '13bOOOgOODcOOD0', 'full_symbol': 'P4_2/m2/c2/m', 'int_number': 132, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mmc': {'enc': '13bOOOgOODcOOO0', 'full_symbol': 'P4_2/m2/m2/c', 'int_number': 131, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/mnm': {'enc': '13bOOOgDDDcDDD0', 'full_symbol': 'P4_2/m2_1/n2/m', 'int_number': 136, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/n': {'enc': '03bOOOgDDDhDDD1YYY', 'full_symbol': 'P4_2/n', 'int_number': 86, 'order': 8, 'patterson_symmetry': 'P4/m', 'point_group': '4/m'}, 'P4_2/nbc': {'enc': '04bOOOgDDDcOODhDDD1YBY', 'full_symbol': 'P4_2/n2/b2/c', 'int_number': 133, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/ncm': {'enc': '04bOOOgDDDcDDOhDDD1YBY', 'full_symbol': 'P4_2/n2_1/c2/m', 'int_number': 138, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/nmc': {'enc': '04bOOOgDDDcDDDhDDD1YBY', 'full_symbol': 'P4_2/n2_1/m2/c', 'int_number': 137, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_2/nnm': {'enc': '04bOOOgDDDcOOOhDDD1YBY', 'full_symbol': 'P4_2/n2/n2/m', 'int_number': 134, 'order': 16, 'patterson_symmetry': 'P4/mmm', 'point_group': '4/mmm'}, 'P4_222': {'enc': '03bOOOgOODcOOO0', 'full_symbol': 'P4_222', 'int_number': 93, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_22_12': {'enc': '03bOOOgDDDcDDD0', 'full_symbol': 'P4_22_12', 'int_number': 94, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_232': {'enc': '04bOOOcOOOdOOOeDDD0', 'full_symbol': 'P4_232', 'int_number': 208, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4_2bc': {'enc': '03bOOOgOODjDDO0', 'full_symbol': 'P4_2bc', 'int_number': 106, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2cm': {'enc': '03bOOOgOODjOOD0', 'full_symbol': 'P4_2cm', 'int_number': 101, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2mc': {'enc': '03bOOOgOODjOOO0', 'full_symbol': 'P4_2mc', 'int_number': 105, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_2nm': {'enc': '03bOOOgDDDjDDD0', 'full_symbol': 'P4_2nm', 'int_number': 102, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4_3': {'enc': '02bOODgOOF0', 'full_symbol': 'P4_3', 'int_number': 78, 'order': 4, 'patterson_symmetry': 'P4/m', 'point_group': '4'}, 'P4_322': {'enc': '03bOODgOOFcOOO0', 'full_symbol': 'P4_322', 'int_number': 95, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_32_12': {'enc': '03bOODgDDFcDDF0', 'full_symbol': 'P4_32_12', 'int_number': 96, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '422'}, 'P4_332': {'enc': '04bDODcODDdOOOeBFF0', 'full_symbol': 'P4_332', 'int_number': 212, 'order': 24, 'patterson_symmetry': 'Pm-3m', 'point_group': '432'}, 'P4bm': {'enc': '03bOOOgOOOjDDO0', 'full_symbol': 'P4bm', 'int_number': 100, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4cc': {'enc': '03bOOOgOOOjOOD0', 'full_symbol': 'P4cc', 'int_number': 103, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4mm': {'enc': '03bOOOgOOOjOOO0', 'full_symbol': 'P4mm', 'int_number': 99, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P4nc': {'enc': '03bOOOgOOOjDDD0', 'full_symbol': 'P4nc', 'int_number': 104, 'order': 8, 'patterson_symmetry': 'P4/mmm', 'point_group': '4mm'}, 'P6': {'enc': '02nOOObOOO0', 'full_symbol': 'P6', 'int_number': 168, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6/m': {'enc': '12nOOObOOO0', 'full_symbol': 'P6/m', 'int_number': 175, 'order': 12, 'patterson_symmetry': 'P6/m', 'point_group': '6/m'}, 'P6/mcc': {'enc': '13nOOObOOOeOOD0', 'full_symbol': 'P6/m2/c2/c', 'int_number': 192, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6/mmm': {'enc': '13nOOObOOOeOOO0', 'full_symbol': 'P6/m2/m2/m', 'int_number': 191, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P622': {'enc': '03nOOObOOOeOOO0', 'full_symbol': 'P622', 'int_number': 177, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_1': {'enc': '02nOOCbOOD0', 'full_symbol': 'P6_1', 'int_number': 169, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_122': {'enc': '03nOOCbOODeOOC0', 'full_symbol': 'P6_122', 'int_number': 178, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_2': {'enc': '02nOOEbOOO0', 'full_symbol': 'P6_2', 'int_number': 171, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_222': {'enc': '03nOOEbOOOeOOE0', 'full_symbol': 'P6_222', 'int_number': 180, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_3': {'enc': '02nOOObOOD0', 'full_symbol': 'P6_3', 'int_number': 173, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_3/m': {'enc': '12nOOObOOD0', 'full_symbol': 'P6_3/m', 'int_number': 176, 'order': 12, 'patterson_symmetry': 'P6/m', 'point_group': '6/m'}, 'P6_3/mcm': {'enc': '13nOOObOODeOOD0', 'full_symbol': 'P6_3/m2/c2/m', 'int_number': 193, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6_3/mmc': {'enc': '13nOOObOODeOOO0', 'full_symbol': 'P6_3/m2/m2/c', 'int_number': 194, 'order': 24, 'patterson_symmetry': 'P6/mmm', 'point_group': '6/mmm'}, 'P6_322': {'enc': '03nOOObOODeOOO0', 'full_symbol': 'P6_322', 'int_number': 182, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_3cm': {'enc': '03nOOObOODkOOD0', 'full_symbol': 'P6_3cm', 'int_number': 185, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6_3mc': {'enc': '03nOOObOODkOOO0', 'full_symbol': 'P6_3mc', 'int_number': 186, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6_4': {'enc': '02nOOCbOOO0', 'full_symbol': 'P6_4', 'int_number': 172, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_422': {'enc': '03nOOCbOOOeOOC0', 'full_symbol': 'P6_422', 'int_number': 181, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6_5': {'enc': '02nOOEbOOD0', 'full_symbol': 'P6_5', 'int_number': 170, 'order': 6, 'patterson_symmetry': 'P6/m', 'point_group': '6'}, 'P6_522': {'enc': '03nOOEbOODeOOE0', 'full_symbol': 'P6_522', 'int_number': 179, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '622'}, 'P6cc': {'enc': '03nOOObOOOkOOD0', 'full_symbol': 'P6cc', 'int_number': 184, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'P6mm': {'enc': '03nOOObOOOkOOO0', 'full_symbol': 'P6mm', 'int_number': 183, 'order': 12, 'patterson_symmetry': 'P6/mmm', 'point_group': '6mm'}, 'Pa-3': {'enc': '13bDODcODDdOOO0', 'full_symbol': 'P2_1/a-3', 'int_number': 205, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pba2': {'enc': '02bOOOjDDO0', 'full_symbol': 'Pba2', 'int_number': 32, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pbam': {'enc': '12bOOOcDDO0', 'full_symbol': 'P2_1/b2_1/a2/m', 'int_number': 55, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pban': {'enc': '03bOOOcOOOhDDO1BBO', 'full_symbol': 'P2/b2/a2/n', 'int_number': 50, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbca': {'enc': '12bDODcODD0', 'full_symbol': 'P2_1/b2_1/c2_1/a', 'int_number': 61, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbcm': {'enc': '12bOODcODD0', 'full_symbol': 'P2/b2_1/c2_1/m', 'int_number': 57, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pbcn': {'enc': '12bDDDcOOD0', 'full_symbol': 'P2_1/b2/c2_1/n', 'int_number': 60, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pca2_1': {'enc': '02bOODjDOO0', 'full_symbol': 'Pca2_1', 'int_number': 29, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pcc2': {'enc': '02bOOOjOOD0', 'full_symbol': 'Pcc2', 'int_number': 27, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pcca': {'enc': '12bDOOcOOD0', 'full_symbol': 'P2_1/c2/c2/a', 'int_number': 54, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pccm': {'enc': '12bOOOcOOD0', 'full_symbol': 'P2/c2/c2/m', 'int_number': 49, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pccn': {'enc': '12bDDOcODD0', 'full_symbol': 'P2_1/c2_1/c2/n', 'int_number': 56, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pm-3': {'enc': '13bOOOcOOOdOOO0', 'full_symbol': 'P2/m-3', 'int_number': 200, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pm-3m': {'enc': '14bOOOcOOOdOOOeOOO0', 'full_symbol': 'P4/m-32/m', 'int_number': 221, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pm-3n': {'enc': '14bOOOcOOOdOOOeDDD0', 'full_symbol': 'P4_2/m-32/n', 'int_number': 223, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pma2': {'enc': '02bOOOjDOO0', 'full_symbol': 'Pma2', 'int_number': 28, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmc2_1': {'enc': '02bOODjOOD0', 'full_symbol': 'Pmc2_1', 'int_number': 26, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmm2': {'enc': '02bOOOjOOO0', 'full_symbol': 'Pmm2', 'int_number': 25, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmma': {'enc': '12bDOOcOOO0', 'full_symbol': 'P2_1/m2/m2/a', 'int_number': 51, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmmm': {'enc': '12bOOOcOOO0', 'full_symbol': 'P2/m2/m2/m', 'int_number': 47, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmmn': {'enc': '03bOOOcDDOhDDO1BBO', 'full_symbol': 'P2_1/m2_1/m2/n', 'int_number': 59, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pmn2_1': {'enc': '02bDODjDOD0', 'full_symbol': 'Pmn2_1', 'int_number': 31, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pmna': {'enc': '12bDODcDOD0', 'full_symbol': 'P2/m2/n2_1/a', 'int_number': 53, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pn-3': {'enc': '04bOOOcOOOdOOOhDDD1YYY', 'full_symbol': 'P2/n-3', 'int_number': 201, 'order': 24, 'patterson_symmetry': 'Pm-3', 'point_group': 'm-3'}, 'Pn-3m': {'enc': '05bOOOcOOOdOOOeDDDhDDD1YYY', 'full_symbol': 'P4_2/n-32/m', 'int_number': 224, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pn-3n': {'enc': '05bOOOcOOOdOOOeOOOhDDD1YYY', 'full_symbol': 'P4/n-32/n', 'int_number': 222, 'order': 48, 'patterson_symmetry': 'Pm-3m', 'point_group': 'm-3m'}, 'Pna2_1': {'enc': '02bOODjDDO0', 'full_symbol': 'Pna2_1', 'int_number': 33, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnc2': {'enc': '02bOOOjODD0', 'full_symbol': 'Pnc2', 'int_number': 30, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnma': {'enc': '12bDODcODO0', 'full_symbol': 'P2_1/n2_1/m2_1/a', 'int_number': 62, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnn2': {'enc': '02bOOOjDDD0', 'full_symbol': 'Pnn2', 'int_number': 34, 'order': 4, 'patterson_symmetry': 'Pmmm', 'point_group': 'mm2'}, 'Pnna': {'enc': '12bDOOcDDD0', 'full_symbol': 'P2/n2_1/n2/a', 'int_number': 52, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnnm': {'enc': '12bOOOcDDD0', 'full_symbol': 'P2_1/n2_1/n2/m', 'int_number': 58, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'Pnnn': {'enc': '03bOOOcOOOhDDD1BBB', 'full_symbol': 'P2/n2/n2/n', 'int_number': 48, 'order': 8, 'patterson_symmetry': 'Pmmm', 'point_group': 'mmm'}, 'R-3': {'enc': '12aECCnOOO0', 'full_symbol': 'R-3', 'int_number': 148, 'order': 18, 'patterson_symmetry': 'R-3', 'point_group': '-3'}, 'R-3c': {'enc': '13aECCnOOOeOOD0', 'full_symbol': 'R-32/c', 'int_number': 167, 'order': 36, 'patterson_symmetry': 'R-3m', 'point_group': '-3m'}, 'R-3m': {'enc': '13aECCnOOOeOOO0', 'full_symbol': 'R-32/m', 'int_number': 166, 'order': 36, 'patterson_symmetry': 'R-3m', 'point_group': '-3m'}, 'R3': {'enc': '02aECCnOOO0', 'full_symbol': 'R3', 'int_number': 146, 'order': 9, 'patterson_symmetry': 'R-3', 'point_group': '3'}, 'R32': {'enc': '03aECCnOOOeOOO0', 'full_symbol': 'R32', 'int_number': 155, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '32'}, 'R3c': {'enc': '03aECCnOOOkOOD0', 'full_symbol': 'R3c', 'int_number': 161, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '3m'}, 'R3m': {'enc': '03aECCnOOOkOOO0', 'full_symbol': 'R3m', 'int_number': 160, 'order': 18, 'patterson_symmetry': 'R-3m', 'point_group': '3m'}}[source]
                                                                                                  -property symmetry_ops: set[SymmOp][source]
                                                                                                  +property symmetry_ops: set[SymmOp][source]

                                                                                                  Full set of symmetry operations as matrices. Lazily initialized as generation sometimes takes a bit of time.

                                                                                                  -to_pretty_string() → str[source]
                                                                                                  +to_pretty_string() → str[source]
                                                                                                  Returns:

                                                                                                  A pretty string representation of the space group.

                                                                                                  @@ -1545,19 +1540,19 @@

                                                                                                  Submodules
                                                                                                  -translations: ClassVar[dict[str, Fraction]] = {'A': Fraction(1, 6), 'B': Fraction(1, 4), 'C': Fraction(1, 3), 'D': Fraction(1, 2), 'E': Fraction(2, 3), 'F': Fraction(3, 4), 'G': Fraction(5, 6), 'O': Fraction(0, 1), 'X': Fraction(-3, 8), 'Y': Fraction(-1, 4), 'Z': Fraction(-1, 8)}[source]
                                                                                                  +translations: ClassVar[dict[str, Fraction]] = {'A': Fraction(1, 6), 'B': Fraction(1, 4), 'C': Fraction(1, 3), 'D': Fraction(1, 2), 'E': Fraction(2, 3), 'F': Fraction(3, 4), 'G': Fraction(5, 6), 'O': Fraction(0, 1), 'X': Fraction(-3, 8), 'Y': Fraction(-1, 4), 'Z': Fraction(-1, 8)}[source]

                                                                                                  -class SymmetryGroup[source]
                                                                                                  +class SymmetryGroup[source]

                                                                                                  Bases: Sequence, Stringify, ABC

                                                                                                  Abstract class representing a symmetry group.

                                                                                                  -is_subgroup(supergroup: SymmetryGroup) → bool[source]
                                                                                                  +is_subgroup(supergroup: SymmetryGroup) → bool[source]

                                                                                                  True if this group is a subgroup of the supplied group.

                                                                                                  Parameters:
                                                                                                  @@ -1574,7 +1569,7 @@

                                                                                                  Submodules
                                                                                                  -is_supergroup(subgroup: SymmetryGroup) → bool[source]
                                                                                                  +is_supergroup(subgroup: SymmetryGroup) → bool[source]

                                                                                                  True if this group is a supergroup of the supplied group.

                                                                                                  Parameters:
                                                                                                  @@ -1591,14 +1586,14 @@

                                                                                                  Submodules
                                                                                                  -abstract property symmetry_ops: set[SymmOp][source]
                                                                                                  +abstract property symmetry_ops: set[SymmOp][source]

                                                                                                  Returns: List of symmetry operations associated with the group.

                                                                                                  -to_latex_string() → str[source]
                                                                                                  +to_latex_string() → str[source]
                                                                                                  Returns:

                                                                                                  A latex formatted group symbol with proper subscripts and overlines.

                                                                                                  @@ -1610,7 +1605,7 @@

                                                                                                  Submodules
                                                                                                  -in_array_list(array_list: list[ndarray] | ndarray, arr: ndarray, tol: float = 1e-05) → bool[source]
                                                                                                  +in_array_list(array_list: list[ndarray] | ndarray, arr: ndarray, tol: float = 1e-05) → bool[source]

                                                                                                  Extremely efficient nd-array comparison using numpy’s broadcasting. This function checks if a particular array a, is present in a list of arrays. It works for arrays of any size, e.g. even matrix searches.

                                                                                                  @@ -1633,7 +1628,7 @@

                                                                                                  Submodules
                                                                                                  -sg_symbol_from_int_number(int_number: int, hexagonal: bool = True) → str[source]
                                                                                                  +sg_symbol_from_int_number(int_number: int, hexagonal: bool = True) → str[source]

                                                                                                  Obtains a SpaceGroup name from its international number.

                                                                                                  Parameters:
                                                                                                  @@ -1662,7 +1657,7 @@

                                                                                                  Submodules
                                                                                                  -class KPathBase(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, *args, **kwargs)[source]
                                                                                                  +class KPathBase(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, *args, **kwargs)[source]

                                                                                                  Bases: ABC

                                                                                                  This is the base class for classes used to generate high-symmetry paths in reciprocal space (k-paths) for band structure calculations.

                                                                                                  @@ -1681,31 +1676,31 @@

                                                                                                  Submodules
                                                                                                  -get_kpoints(line_density=20, coords_are_cartesian=True)[source]
                                                                                                  +get_kpoints(line_density=20, coords_are_cartesian=True)[source]

                                                                                                  Get kpoints along the path in Cartesian coordinates together with the critical-point labels.

                                                                                                  -property kpath[source]
                                                                                                  +property kpath[source]

                                                                                                  The symmetry line path in reciprocal space.

                                                                                                  -property lattice[source]
                                                                                                  +property lattice[source]

                                                                                                  The real space lattice.

                                                                                                  -property rec_lattice[source]
                                                                                                  +property rec_lattice[source]

                                                                                                  The reciprocal space lattice.

                                                                                                  -property structure[source]
                                                                                                  +property structure[source]

                                                                                                  The input structure.

                                                                                                  @@ -1713,7 +1708,7 @@

                                                                                                  Submodules
                                                                                                  -class KPathLatimerMunro(structure, has_magmoms=False, magmom_axis=None, symprec=0.01, angle_tolerance=5, atol=1e-05)[source]
                                                                                                  +class KPathLatimerMunro(structure, has_magmoms=False, magmom_axis=None, symprec=0.01, angle_tolerance=5, atol=1e-05)[source]

                                                                                                  Bases: KPathBase

                                                                                                  This class looks for a path along high-symmetry lines in the Brillouin zone. It is based on the method outlined in: @@ -1757,19 +1752,19 @@

                                                                                                  Submodules
                                                                                                  -static label_points(index)[source]
                                                                                                  +static label_points(index)[source]

                                                                                                  Axes used in generating labels for Latimer-Munro convention.

                                                                                                  -static label_symbol(index)[source]
                                                                                                  +static label_symbol(index)[source]

                                                                                                  Letters used in generating labels for the Latimer-Munro convention.

                                                                                                  -property mag_type[source]
                                                                                                  +property mag_type[source]

                                                                                                  The type of magnetic space group as a string. Current implementation does not distinguish between types 3 and 4, so return value is ‘3/4’. If has_magmoms is False, returns ‘0’.

                                                                                                  @@ -1779,7 +1774,7 @@

                                                                                                  Submodules
                                                                                                  -class KPathSeek(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, system_is_tri=True)[source]
                                                                                                  +class KPathSeek(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05, system_is_tri=True)[source]

                                                                                                  Bases: KPathBase

                                                                                                  This class looks for a path along high-symmetry lines in the Brillouin zone. It is based on Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F., & Tanaka, I. (2017). Band structure diagram paths @@ -1805,7 +1800,7 @@

                                                                                                  Submodules
                                                                                                  -class KPathSetyawanCurtarolo(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05)[source]
                                                                                                  +class KPathSetyawanCurtarolo(structure: Structure, symprec: float = 0.01, angle_tolerance=5, atol=1e-05)[source]

                                                                                                  Bases: KPathBase

                                                                                                  This class looks for a path along high-symmetry lines in the Brillouin zone. @@ -1836,157 +1831,157 @@

                                                                                                  Submodules
                                                                                                  -bcc()[source]
                                                                                                  +bcc()[source]

                                                                                                  BCC Path.

                                                                                                  -bctet1(c, a)[source]
                                                                                                  +bctet1(c, a)[source]

                                                                                                  BCT1 Path.

                                                                                                  -bctet2(c, a)[source]
                                                                                                  +bctet2(c, a)[source]

                                                                                                  BCT2 Path.

                                                                                                  -property conventional[source]
                                                                                                  +property conventional[source]

                                                                                                  The conventional cell structure.

                                                                                                  -cubic()[source]
                                                                                                  +cubic()[source]

                                                                                                  CUB Path.

                                                                                                  -fcc()[source]
                                                                                                  +fcc()[source]

                                                                                                  FCC Path.

                                                                                                  -hex()[source]
                                                                                                  +hex()[source]

                                                                                                  HEX Path.

                                                                                                  -mcl(b, c, beta)[source]
                                                                                                  +mcl(b, c, beta)[source]

                                                                                                  MCL Path.

                                                                                                  -mclc1(a, b, c, alpha)[source]
                                                                                                  +mclc1(a, b, c, alpha)[source]

                                                                                                  MCLC1 Path.

                                                                                                  -mclc2(a, b, c, alpha)[source]
                                                                                                  +mclc2(a, b, c, alpha)[source]

                                                                                                  MCLC2 Path.

                                                                                                  -mclc3(a, b, c, alpha)[source]
                                                                                                  +mclc3(a, b, c, alpha)[source]

                                                                                                  MCLC3 Path.

                                                                                                  -mclc4(a, b, c, alpha)[source]
                                                                                                  +mclc4(a, b, c, alpha)[source]

                                                                                                  MCLC4 Path.

                                                                                                  -mclc5(a, b, c, alpha)[source]
                                                                                                  +mclc5(a, b, c, alpha)[source]

                                                                                                  MCLC5 Path.

                                                                                                  -orc()[source]
                                                                                                  +orc()[source]

                                                                                                  ORC Path.

                                                                                                  -orcc(a, b, c)[source]
                                                                                                  +orcc(a, b, c)[source]

                                                                                                  ORCC Path.

                                                                                                  -orcf1(a, b, c)[source]
                                                                                                  +orcf1(a, b, c)[source]

                                                                                                  ORFC1 Path.

                                                                                                  -orcf2(a, b, c)[source]
                                                                                                  +orcf2(a, b, c)[source]

                                                                                                  ORFC2 Path.

                                                                                                  -orcf3(a, b, c)[source]
                                                                                                  +orcf3(a, b, c)[source]

                                                                                                  ORFC3 Path.

                                                                                                  -orci(a, b, c)[source]
                                                                                                  +orci(a, b, c)[source]

                                                                                                  ORCI Path.

                                                                                                  -property prim[source]
                                                                                                  +property prim[source]

                                                                                                  The primitive cell structure.

                                                                                                  -property prim_rec[source]
                                                                                                  +property prim_rec[source]

                                                                                                  The primitive reciprocal cell structure.

                                                                                                  -rhl1(alpha)[source]
                                                                                                  +rhl1(alpha)[source]

                                                                                                  RHL1 Path.

                                                                                                  -rhl2(alpha)[source]
                                                                                                  +rhl2(alpha)[source]

                                                                                                  RHL2 Path.

                                                                                                  -tet()[source]
                                                                                                  +tet()[source]

                                                                                                  TET Path.

                                                                                                  -tria()[source]
                                                                                                  +tria()[source]

                                                                                                  TRI1a Path.

                                                                                                  -trib()[source]
                                                                                                  +trib()[source]

                                                                                                  TRI1b Path.

                                                                                                  @@ -1998,7 +1993,7 @@

                                                                                                  Submodules
                                                                                                  -class MagneticSpaceGroup(**kwargs)[source]
                                                                                                  +class MagneticSpaceGroup(**kwargs)[source]

                                                                                                  Bases: SymmetryGroup

                                                                                                  Representation of a magnetic space group.

                                                                                                  Initialize a MagneticSpaceGroup from its Belov, Neronova and @@ -2077,13 +2072,13 @@

                                                                                                  Submodules
                                                                                                  -property crystal_system[source]
                                                                                                  +property crystal_system[source]

                                                                                                  Crystal system, e.g. cubic, hexagonal, etc.

                                                                                                  -data_str(include_og=True)[source]
                                                                                                  +data_str(include_og=True)[source]

                                                                                                  Get description of all data, including information for OG setting.

                                                                                                  Returns:
                                                                                                  @@ -2094,7 +2089,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_og(label: Sequence[int] | str) → Self[source]
                                                                                                  +classmethod from_og(label: Sequence[int] | str) → Self[source]

                                                                                                  Initialize from Opechowski and Guccione (OG) label or number.

                                                                                                  Parameters:
                                                                                                  @@ -2105,7 +2100,7 @@

                                                                                                  Submodules
                                                                                                  -get_orbit(p, magmom, tol: float = 1e-05)[source]
                                                                                                  +get_orbit(p, magmom, tol: float = 1e-05)[source]

                                                                                                  Get the orbit for a point and its associated magnetic moment.

                                                                                                  Parameters:
                                                                                                  @@ -2128,7 +2123,7 @@

                                                                                                  Submodules
                                                                                                  -is_compatible(lattice: Lattice, tol: float = 1e-05, angle_tol: float = 5) → bool[source]
                                                                                                  +is_compatible(lattice: Lattice, tol: float = 1e-05, angle_tol: float = 5) → bool[source]

                                                                                                  Check whether a particular lattice is compatible with the conventional unit cell.

                                                                                                  @@ -2150,13 +2145,13 @@

                                                                                                  Submodules
                                                                                                  -property sg_symbol[source]
                                                                                                  +property sg_symbol[source]

                                                                                                  Space group symbol.

                                                                                                  -property symmetry_ops[source]
                                                                                                  +property symmetry_ops[source]

                                                                                                  Retrieve magnetic symmetry operations of the space group.

                                                                                                  Returns:
                                                                                                  @@ -2173,7 +2168,7 @@

                                                                                                  Submodules
                                                                                                  -class JonesFaithfulTransformation(P, p)[source]
                                                                                                  +class JonesFaithfulTransformation(P, p)[source]

                                                                                                  Bases: object

                                                                                                  Transformation for space-groups defined in a non-standard setting.

                                                                                                  Transform between settings using matrix P and origin shift vector p, @@ -2199,13 +2194,13 @@

                                                                                                  Submodules
                                                                                                  -property P: list[list[float]][source]
                                                                                                  +property P: list[list[float]][source]

                                                                                                  Transformation matrix.

                                                                                                  -classmethod from_origin_shift(origin_shift: str = '0,0,0') → Self[source]
                                                                                                  +classmethod from_origin_shift(origin_shift: str = '0,0,0') → Self[source]

                                                                                                  Construct SpaceGroupTransformation from its origin shift string.

                                                                                                  Parameters:
                                                                                                  @@ -2219,7 +2214,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_transformation_str(transformation_string: str = 'a,b,c;0,0,0') → Self[source]
                                                                                                  +classmethod from_transformation_str(transformation_string: str = 'a,b,c;0,0,0') → Self[source]

                                                                                                  Construct SpaceGroupTransformation from its transformation string.

                                                                                                  Parameters:
                                                                                                  @@ -2233,19 +2228,19 @@

                                                                                                  Submodules
                                                                                                  -property inverse: Self[source]
                                                                                                  +property inverse: Self[source]

                                                                                                  JonesFaithfulTransformation.

                                                                                                  -property p: list[float][source]
                                                                                                  +property p: list[float][source]

                                                                                                  Translation vector.

                                                                                                  -static parse_transformation_string(transformation_string: str = 'a,b,c;0,0,0') → tuple[list[list[float]] | ndarray, list[float]][source]
                                                                                                  +static parse_transformation_string(transformation_string: str = 'a,b,c;0,0,0') → tuple[list[list[float]] | ndarray, list[float]][source]
                                                                                                  Parameters:

                                                                                                  transformation_string (str, optional) – Defaults to “a,b,c;0,0,0”.

                                                                                                  @@ -2264,25 +2259,25 @@

                                                                                                  Submodules
                                                                                                  -transform_coords(coords: list[list[float]] | ndarray) → list[list[float]][source]
                                                                                                  +transform_coords(coords: list[list[float]] | ndarray) → list[list[float]][source]

                                                                                                  Takes a list of coordinates and transforms them.

                                                                                                  -transform_lattice(lattice: Lattice) → Lattice[source]
                                                                                                  +transform_lattice(lattice: Lattice) → Lattice[source]

                                                                                                  Transforms a lattice.

                                                                                                  -transform_symmop(symm_op: SymmOp | MagSymmOp) → SymmOp | MagSymmOp[source]
                                                                                                  +transform_symmop(symm_op: SymmOp | MagSymmOp) → SymmOp | MagSymmOp[source]

                                                                                                  Takes a symmetry operation and transforms it.

                                                                                                  -property transformation_string: str[source]
                                                                                                  +property transformation_string: str[source]

                                                                                                  Transformation string.

                                                                                                  @@ -2294,7 +2289,7 @@

                                                                                                  Submodules
                                                                                                  -get_shared_symmetry_operations(struct: Structure, pointops: list[list[SymmOp]], tol: float = 0.1)[source]
                                                                                                  +get_shared_symmetry_operations(struct: Structure, pointops: list[list[SymmOp]], tol: float = 0.1)[source]

                                                                                                  Get all the point group operations shared by a pair of atomic sites in the form [[point operations of site index 1],[],…,[]].

                                                                                                  @@ -2313,7 +2308,7 @@

                                                                                                  Submodules
                                                                                                  -get_site_symmetries(struct: Structure, precision: float = 0.1) → list[list[SymmOp]][source]
                                                                                                  +get_site_symmetries(struct: Structure, precision: float = 0.1) → list[list[SymmOp]][source]

                                                                                                  Get all the point group operations centered on each atomic site in the form [[point operations of site index 1]…[[point operations of site index N]]].

                                                                                                  @@ -2335,7 +2330,7 @@

                                                                                                  Submodules
                                                                                                  -class SymmetrizedStructure(structure: Structure, spacegroup: SpacegroupOperations, equivalent_positions: Sequence[int], wyckoff_letters: Sequence[str])[source]
                                                                                                  +class SymmetrizedStructure(structure: Structure, spacegroup: SpacegroupOperations, equivalent_positions: Sequence[int], wyckoff_letters: Sequence[str])[source]

                                                                                                  Bases: Structure

                                                                                                  This class represents a symmetrized structure, i.e. a structure where the spacegroup and symmetry operations are defined. This class is @@ -2343,7 +2338,7 @@

                                                                                                  Submodules
                                                                                                  -equivalent_indices[source]
                                                                                                  +equivalent_indices[source]

                                                                                                  A list of lists of indices of the sites in the structure that are considered equivalent based on the symmetry operations of the space group.

                                                                                                  @@ -2365,19 +2360,19 @@

                                                                                                  Submodules
                                                                                                  -as_dict()[source]
                                                                                                  +as_dict()[source]

                                                                                                  MSONable dict.

                                                                                                  -copy() → Self[source]
                                                                                                  +copy() → Self[source]

                                                                                                  Make a copy of the SymmetrizedStructure.

                                                                                                  -find_equivalent_sites(site: PeriodicSite) → list[PeriodicSite][source]
                                                                                                  +find_equivalent_sites(site: PeriodicSite) → list[PeriodicSite][source]

                                                                                                  Find all symmetrically equivalent sites for a particular site.

                                                                                                  Parameters:
                                                                                                  @@ -2397,7 +2392,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  diff --git a/docs/pymatgen.transformations.html b/docs/pymatgen.transformations.html index e11168f00b2..044ef766372 100644 --- a/docs/pymatgen.transformations.html +++ b/docs/pymatgen.transformations.html @@ -1,26 +1,24 @@ + + - pymatgen.transformations package — pymatgen 2025.1.23 documentation + pymatgen.transformations package — pymatgen 2025.1.24 documentation - + - - - - - - - - + + + + + + @@ -37,9 +35,6 @@ -
                                                                                                  - 2025.1.23 -
                                                                                                  @@ -310,7 +305,7 @@

                                                                                                  Submodules
                                                                                                  -class AddAdsorbateTransformation(adsorbate, selective_dynamics=False, height=0.9, mi_vec=None, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]
                                                                                                  +class AddAdsorbateTransformation(adsorbate, selective_dynamics=False, height=0.9, mi_vec=None, repeat=None, min_lw=5.0, translate=True, reorient=True, find_args=None)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Create adsorbate structures.

                                                                                                  Use AdsorbateSiteFinder to add an adsorbate to a slab.

                                                                                                  @@ -339,7 +334,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  Parameters:
                                                                                                  @@ -368,7 +363,7 @@

                                                                                                  Submodules
                                                                                                  -class ChargeBalanceTransformation(charge_balance_sp)[source]
                                                                                                  +class ChargeBalanceTransformation(charge_balance_sp)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This is a transformation that disorders a structure to make it charge balanced, given an oxidation state-decorated structure.

                                                                                                  @@ -380,7 +375,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure)[source]
                                                                                                  +apply_transformation(structure: Structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -396,7 +391,7 @@

                                                                                                  Submodules
                                                                                                  -class CubicSupercellTransformation(min_atoms: int | None = None, max_atoms: int | None = None, min_length: float = 15.0, max_length: float | None = None, force_diagonal: bool = False, force_90_degrees: bool = False, allow_orthorhombic: bool = False, angle_tolerance: float = 0.001, step_size: float = 0.1)[source]
                                                                                                  +class CubicSupercellTransformation(min_atoms: int | None = None, max_atoms: int | None = None, min_length: float = 15.0, max_length: float | None = None, force_diagonal: bool = False, force_90_degrees: bool = False, allow_orthorhombic: bool = False, angle_tolerance: float = 0.001, step_size: float = 0.1)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  A transformation that aims to generate a nearly cubic supercell structure from a structure.

                                                                                                  @@ -433,7 +428,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure) → Structure[source]
                                                                                                  +apply_transformation(structure: Structure) → Structure[source]

                                                                                                  The algorithm solves for a transformation matrix that makes the supercell cubic. The matrix must have integer entries, so entries are rounded (in such a way that forces the matrix to be non-singular). From @@ -456,7 +451,7 @@

                                                                                                  Submodules
                                                                                                  -check_constraints(length_vecs, n_atoms, superstructure)[source]
                                                                                                  +check_constraints(length_vecs, n_atoms, superstructure)[source]

                                                                                                  Check if the supercell constraints are met.

                                                                                                  Returns:
                                                                                                  @@ -467,13 +462,13 @@

                                                                                                  Submodules
                                                                                                  -check_exceptions(length_vecs, n_atoms)[source]
                                                                                                  +check_exceptions(length_vecs, n_atoms)[source]

                                                                                                  Check supercell exceptions.

                                                                                                  -static get_possible_supercell(lat_vecs, structure, target_sc_lat_vecs)[source]
                                                                                                  +static get_possible_supercell(lat_vecs, structure, target_sc_lat_vecs)[source]

                                                                                                  Get the supercell possible with the set conditions.

                                                                                                  Returns:
                                                                                                  @@ -486,7 +481,7 @@

                                                                                                  Submodules
                                                                                                  -class DisorderOrderedTransformation(max_sites_to_merge=2)[source]
                                                                                                  +class DisorderOrderedTransformation(max_sites_to_merge=2)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Not to be confused with OrderDisorderedTransformation, this transformation attempts to obtain a @@ -504,7 +499,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  Parameters:
                                                                                                  @@ -530,7 +525,7 @@

                                                                                                  Submodules
                                                                                                  -class DopingTransformation(dopant, ionic_radius_tol=inf, min_length=10, alio_tol=0, codopant=False, max_structures_per_enum=100, allowed_doping_species=None, **kwargs)[source]
                                                                                                  +class DopingTransformation(dopant, ionic_radius_tol=inf, min_length=10, alio_tol=0, codopant=False, max_structures_per_enum=100, allowed_doping_species=None, **kwargs)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  A transformation that performs doping of a structure.

                                                                                                  @@ -563,7 +558,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → list[dict[Literal['structure', 'energy'], Structure | float]] | Structure[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → list[dict[Literal['structure', 'energy'], Structure | float]] | Structure[source]
                                                                                                  Parameters:
                                                                                                  @@ -591,7 +586,7 @@

                                                                                                  Submodules
                                                                                                  -class EnumerateStructureTransformation(min_cell_size: int = 1, max_cell_size: int = 1, symm_prec: float = 0.1, refine_structure: bool = False, enum_precision_parameter: float = 0.001, check_ordered_symmetry: bool = True, max_disordered_sites: int | None = None, sort_criteria: str | Callable = 'ewald', timeout: float | None = None, n_jobs: int = -1)[source]
                                                                                                  +class EnumerateStructureTransformation(min_cell_size: int = 1, max_cell_size: int = 1, symm_prec: float = 0.1, refine_structure: bool = False, enum_precision_parameter: float = 0.001, check_ordered_symmetry: bool = True, max_disordered_sites: int | None = None, sort_criteria: str | Callable = 'ewald', timeout: float | None = None, n_jobs: int = -1)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Order a disordered structure using enumlib. For complete orderings, this generally produces fewer structures that the OrderDisorderedStructure @@ -643,7 +638,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[dict][source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[dict][source]

                                                                                                  Get either a single ordered structure or a sequence of all ordered structures.

                                                                                                  @@ -670,7 +665,7 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: Literal[True][source]
                                                                                                  +property is_one_to_many: Literal[True][source]

                                                                                                  Transform one structure to many.

                                                                                                  @@ -678,7 +673,7 @@

                                                                                                  Submodules
                                                                                                  -class GrainBoundaryTransformation(rotation_axis, rotation_angle, expand_times=4, vacuum_thickness=0.0, ab_shift: tuple[float, float] | None = None, normal=False, ratio=True, plane=None, max_search=20, tol_coi=1e-08, rm_ratio=0.7, quick_gen=False)[source]
                                                                                                  +class GrainBoundaryTransformation(rotation_axis, rotation_angle, expand_times=4, vacuum_thickness=0.0, ab_shift: tuple[float, float] | None = None, normal=False, ratio=True, plane=None, max_search=20, tol_coi=1e-08, rm_ratio=0.7, quick_gen=False)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  A transformation that creates a gb from a bulk structure.

                                                                                                  @@ -741,7 +736,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure)[source]
                                                                                                  +apply_transformation(structure: Structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -761,7 +756,7 @@

                                                                                                  Submodules
                                                                                                  -class MagOrderParameterConstraint(order_parameter, species_constraints=None, site_constraint_name=None, site_constraints=None)[source]
                                                                                                  +class MagOrderParameterConstraint(order_parameter, species_constraints=None, site_constraint_name=None, site_constraints=None)[source]

                                                                                                  Bases: MSONable

                                                                                                  This class can be used to supply MagOrderingTransformation to just a specific subset of species or sites that satisfy the @@ -785,7 +780,7 @@

                                                                                                  Submodules
                                                                                                  -satisfies_constraint(site)[source]
                                                                                                  +satisfies_constraint(site)[source]

                                                                                                  Check if a periodic site satisfies the constraint.

                                                                                                  @@ -793,7 +788,7 @@

                                                                                                  Submodules
                                                                                                  -class MagOrderingTransformation(mag_species_spin, order_parameter=0.5, energy_model=None, **kwargs)[source]
                                                                                                  +class MagOrderingTransformation(mag_species_spin, order_parameter=0.5, energy_model=None, **kwargs)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation takes a structure and returns a list of collinear magnetic orderings. For disordered structures, make an ordered @@ -822,7 +817,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[Structure][source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure | list[Structure][source]

                                                                                                  Apply MagOrderTransformation to an input structure.

                                                                                                  Parameters:
                                                                                                  @@ -846,14 +841,14 @@

                                                                                                  Submodules
                                                                                                  -static determine_min_cell(disordered_structure)[source]
                                                                                                  +static determine_min_cell(disordered_structure)[source]

                                                                                                  Determine the smallest supercell that is able to enumerate the provided structure with the given order parameter.

                                                                                                  -property is_one_to_many: Literal[True][source]
                                                                                                  +property is_one_to_many: Literal[True][source]

                                                                                                  Transform one structure to many.

                                                                                                  @@ -861,7 +856,7 @@

                                                                                                  Submodules
                                                                                                  -class MonteCarloRattleTransformation(rattle_std: float, min_distance: float, seed: int | None = None, **kwargs)[source]
                                                                                                  +class MonteCarloRattleTransformation(rattle_std: float, min_distance: float, seed: int | None = None, **kwargs)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Uses a Monte Carlo rattle procedure to randomly perturb the sites in a structure.

                                                                                                  @@ -892,7 +887,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure) → Structure[source]
                                                                                                  +apply_transformation(structure: Structure) → Structure[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -908,7 +903,7 @@

                                                                                                  Submodules
                                                                                                  -class MultipleSubstitutionTransformation(sp_to_replace, r_fraction, substitution_dict, charge_balance_species=None, order=True)[source]
                                                                                                  +class MultipleSubstitutionTransformation(sp_to_replace, r_fraction, substitution_dict, charge_balance_species=None, order=True)[source]

                                                                                                  Bases: object

                                                                                                  Perform multiple substitutions on a structure. For example, can do a fractional replacement of Ge in LiGePS with a list of species, creating one @@ -942,7 +937,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -961,7 +956,7 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: Literal[True][source]
                                                                                                  +property is_one_to_many: Literal[True][source]

                                                                                                  Transform one structure to many.

                                                                                                  @@ -969,7 +964,7 @@

                                                                                                  Submodules
                                                                                                  -class SQSTransformation(scaling: int | list[int], cluster_size_and_shell: dict[int, int] | None = None, search_time: float = 60, directory: str | None = None, instances: int | None = None, temperature: float = 1, wr: float = 1, wn: float = 1, wd: float = 0.5, tol: float = 0.001, icet_sqs_kwargs: dict[str, Any] | None = None, best_only: bool = True, remove_duplicate_structures: bool = True, reduction_algo: Literal['niggli', 'LLL'] = 'LLL', sqs_method: Literal['mcsqs', 'icet-enumeration', 'icet-monte_carlo'] = 'mcsqs')[source]
                                                                                                  +class SQSTransformation(scaling: int | list[int], cluster_size_and_shell: dict[int, int] | None = None, search_time: float = 60, directory: str | None = None, instances: int | None = None, temperature: float = 1, wr: float = 1, wn: float = 1, wd: float = 0.5, tol: float = 0.001, icet_sqs_kwargs: dict[str, Any] | None = None, best_only: bool = True, remove_duplicate_structures: bool = True, reduction_algo: Literal['niggli', 'LLL'] = 'LLL', sqs_method: Literal['mcsqs', 'icet-enumeration', 'icet-monte_carlo'] = 'mcsqs')[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  A transformation that creates a special quasi-random structure (SQS) from a structure with partial occupancies.

                                                                                                  @@ -1017,7 +1012,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                                  Apply SQS transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1036,7 +1031,7 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: Literal[True][source]
                                                                                                  +property is_one_to_many: Literal[True][source]

                                                                                                  Transform one structure to many.

                                                                                                  @@ -1044,7 +1039,7 @@

                                                                                                  Submodules
                                                                                                  -class SlabTransformation(miller_index, min_slab_size, min_vacuum_size, lll_reduce=False, center_slab=False, in_unit_planes=False, primitive=True, max_normal_search=None, shift=0, tol=0.1)[source]
                                                                                                  +class SlabTransformation(miller_index, min_slab_size, min_vacuum_size, lll_reduce=False, center_slab=False, in_unit_planes=False, primitive=True, max_normal_search=None, shift=0, tol=0.1)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  A transformation that creates a slab from a structure.

                                                                                                  @@ -1074,7 +1069,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure)[source]
                                                                                                  +apply_transformation(structure: Structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1090,7 +1085,7 @@

                                                                                                  Submodules
                                                                                                  -class SubstituteSurfaceSiteTransformation(atom, selective_dynamics=False, height=0.9, mi_vec=None, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]
                                                                                                  +class SubstituteSurfaceSiteTransformation(atom, selective_dynamics=False, height=0.9, mi_vec=None, target_species=None, sub_both_sides=False, range_tol=0.01, dist_from_surf=0)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Use AdsorptionSiteFinder to perform substitution-type doping on the surface and returns all possible configurations where one dopant is substituted @@ -1118,7 +1113,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → list[dict] | Structure[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → list[dict] | Structure[source]
                                                                                                  Parameters:
                                                                                                  @@ -1147,7 +1142,7 @@

                                                                                                  Submodules
                                                                                                  -class SubstitutionPredictorTransformation(threshold=0.01, scale_volumes=True, **kwargs)[source]
                                                                                                  +class SubstitutionPredictorTransformation(threshold=0.01, scale_volumes=True, **kwargs)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation takes a structure and uses the structure prediction module to find likely site substitutions.

                                                                                                  @@ -1162,7 +1157,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1181,7 +1176,7 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: Literal[True][source]
                                                                                                  +property is_one_to_many: Literal[True][source]

                                                                                                  Transform one structure to many.

                                                                                                  @@ -1189,7 +1184,7 @@

                                                                                                  Submodules
                                                                                                  -class SuperTransformation(transformations, nstructures_per_trans=1)[source]
                                                                                                  +class SuperTransformation(transformations, nstructures_per_trans=1)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This is a transformation that is inherently one-to-many. It is constructed from a list of transformations and returns one structure for each @@ -1209,7 +1204,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1228,7 +1223,7 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: Literal[True][source]
                                                                                                  +property is_one_to_many: Literal[True][source]

                                                                                                  Transform one structure to many.

                                                                                                  @@ -1236,7 +1231,7 @@

                                                                                                  Submodules
                                                                                                  -find_codopant(target: Species, oxidation_state: float, allowed_elements: Sequence[str] | None = None) → Species[source]
                                                                                                  +find_codopant(target: Species, oxidation_state: float, allowed_elements: Sequence[str] | None = None) → Species[source]

                                                                                                  Find the element from “allowed elements” that (i) possesses the desired “oxidation state” and (ii) is closest in ionic radius to the target specie.

                                                                                                  @@ -1266,7 +1261,7 @@

                                                                                                  Submodules
                                                                                                  -class AddSitePropertyTransformation(site_properties)[source]
                                                                                                  +class AddSitePropertyTransformation(site_properties)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Simple transformation to add site properties to a given structure.

                                                                                                  @@ -1276,7 +1271,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure)[source]
                                                                                                  +apply_transformation(structure: Structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1293,7 +1288,7 @@

                                                                                                  Submodules
                                                                                                  -class InsertSitesTransformation(species, coords, coords_are_cartesian=False, validate_proximity=True)[source]
                                                                                                  +class InsertSitesTransformation(species, coords, coords_are_cartesian=False, validate_proximity=True)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation substitutes certain sites with certain species.

                                                                                                  @@ -1311,7 +1306,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure)[source]
                                                                                                  +apply_transformation(structure: Structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1328,7 +1323,7 @@

                                                                                                  Submodules
                                                                                                  -class PartialRemoveSitesTransformation(indices, fractions, algo=1)[source]
                                                                                                  +class PartialRemoveSitesTransformation(indices, fractions, algo=1)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Remove fraction of specie from a structure. Requires an oxidation state decorated structure for Ewald sum to be @@ -1376,27 +1371,27 @@

                                                                                                  Submodules
                                                                                                  -ALGO_BEST_FIRST = 2[source]
                                                                                                  +ALGO_BEST_FIRST = 2[source]

                                                                                                  -ALGO_COMPLETE = 1[source]
                                                                                                  +ALGO_COMPLETE = 1[source]
                                                                                                  -ALGO_ENUMERATE = 3[source]
                                                                                                  +ALGO_ENUMERATE = 3[source]
                                                                                                  -ALGO_FAST = 0[source]
                                                                                                  +ALGO_FAST = 0[source]
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1422,7 +1417,7 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: bool[source]
                                                                                                  +property is_one_to_many: bool[source]

                                                                                                  Transform one structure to many.

                                                                                                  @@ -1430,7 +1425,7 @@

                                                                                                  Submodules
                                                                                                  -class RadialSiteDistortionTransformation(site_index: int, displacement: float = 0.1, nn_only: bool = False)[source]
                                                                                                  +class RadialSiteDistortionTransformation(site_index: int, displacement: float = 0.1, nn_only: bool = False)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Radially perturbs atoms around a site. Can be used to create spherical distortion due to a point defect.

                                                                                                  @@ -1452,7 +1447,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure)[source]
                                                                                                  +apply_transformation(structure: Structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1466,7 +1461,7 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: bool[source]
                                                                                                  +property is_one_to_many: bool[source]

                                                                                                  Determine if a Transformation is a one-to-many transformation. If a Transformation is a one-to-many transformation, the apply_transformation method should have a keyword arg @@ -1476,7 +1471,7 @@

                                                                                                  Submodules
                                                                                                  -property use_multiprocessing[source]
                                                                                                  +property use_multiprocessing[source]

                                                                                                  Indicates whether the transformation can be applied by a subprocessing pool. This should be overridden to return True for transformations that the transmuter can parallelize.

                                                                                                  @@ -1486,7 +1481,7 @@

                                                                                                  Submodules
                                                                                                  -class RemoveSitesTransformation(indices_to_remove)[source]
                                                                                                  +class RemoveSitesTransformation(indices_to_remove)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Remove certain sites in a structure.

                                                                                                  @@ -1496,7 +1491,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure)[source]
                                                                                                  +apply_transformation(structure: Structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1513,7 +1508,7 @@

                                                                                                  Submodules
                                                                                                  -class ReplaceSiteSpeciesTransformation(indices_species_map)[source]
                                                                                                  +class ReplaceSiteSpeciesTransformation(indices_species_map)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation substitutes certain sites with certain species.

                                                                                                  @@ -1528,7 +1523,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure)[source]
                                                                                                  +apply_transformation(structure: Structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1545,7 +1540,7 @@

                                                                                                  Submodules
                                                                                                  -class TranslateSitesTransformation(indices_to_move, translation_vector, vector_in_frac_coords=True)[source]
                                                                                                  +class TranslateSitesTransformation(indices_to_move, translation_vector, vector_in_frac_coords=True)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This class translates a set of sites by a certain vector.

                                                                                                  @@ -1564,7 +1559,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure)[source]
                                                                                                  +apply_transformation(structure: Structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1579,13 +1574,13 @@

                                                                                                  Submodules
                                                                                                  -as_dict()[source]
                                                                                                  +as_dict()[source]

                                                                                                  JSON-serializable dict representation.

                                                                                                  -property inverse: TranslateSitesTransformation[source]
                                                                                                  +property inverse: TranslateSitesTransformation[source]

                                                                                                  TranslateSitesTransformation with the reverse translation.

                                                                                                  @@ -1600,7 +1595,7 @@

                                                                                                  Submodules
                                                                                                  -class AutoOxiStateDecorationTransformation(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015, zeros_on_fail=False)[source]
                                                                                                  +class AutoOxiStateDecorationTransformation(symm_tol=0.1, max_radius=4, max_permutations=100000, distance_scale_factor=1.015, zeros_on_fail=False)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation automatically decorates a structure with oxidation states using a bond valence approach.

                                                                                                  @@ -1626,7 +1621,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1642,7 +1637,7 @@

                                                                                                  Submodules
                                                                                                  -class ChargedCellTransformation(charge=0)[source]
                                                                                                  +class ChargedCellTransformation(charge=0)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  The ChargedCellTransformation applies a charge to a structure (or defect object).

                                                                                                  @@ -1654,7 +1649,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1668,7 +1663,7 @@

                                                                                                  Submodules
                                                                                                  -property inverse[source]
                                                                                                  +property inverse[source]

                                                                                                  NotImplementedError.

                                                                                                  Type:
                                                                                                  @@ -1681,7 +1676,7 @@

                                                                                                  Submodules
                                                                                                  -class ConventionalCellTransformation(symprec: float = 0.01, angle_tolerance=5, international_monoclinic=True)[source]
                                                                                                  +class ConventionalCellTransformation(symprec: float = 0.01, angle_tolerance=5, international_monoclinic=True)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This class finds the conventional cell of the input structure.

                                                                                                  @@ -1696,7 +1691,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Get most primitive cell for structure.

                                                                                                  Parameters:
                                                                                                  @@ -1712,7 +1707,7 @@

                                                                                                  Submodules
                                                                                                  -class DeformStructureTransformation(deformation=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]
                                                                                                  +class DeformStructureTransformation(deformation=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation deforms a structure by a deformation gradient matrix.

                                                                                                  @@ -1722,7 +1717,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1736,7 +1731,7 @@

                                                                                                  Submodules
                                                                                                  -property inverse[source]
                                                                                                  +property inverse[source]

                                                                                                  Inverse Transformation.

                                                                                                  @@ -1744,7 +1739,7 @@

                                                                                                  Submodules
                                                                                                  -class DiscretizeOccupanciesTransformation(max_denominator=5, tol: float | None = None, fix_denominator=False)[source]
                                                                                                  +class DiscretizeOccupanciesTransformation(max_denominator=5, tol: float | None = None, fix_denominator=False)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Discretize the site occupancies in a disordered structure; useful for grouping similar structures or as a pre-processing step for order-disorder @@ -1766,7 +1761,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure) → Structure[source]
                                                                                                  +apply_transformation(structure) → Structure[source]

                                                                                                  Discretize the site occupancies in the structure.

                                                                                                  Parameters:
                                                                                                  @@ -1785,7 +1780,7 @@

                                                                                                  Submodules
                                                                                                  -class OrderDisorderedStructureTransformation(algo=0, symmetrized_structures=False, no_oxi_states=False)[source]
                                                                                                  +class OrderDisorderedStructureTransformation(algo=0, symmetrized_structures=False, no_oxi_states=False, occ_tol=0.25)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Order a disordered structure. The disordered structure must be oxidation state decorated for Ewald sum to be computed. No attempt is made to perform @@ -1816,32 +1811,35 @@

                                                                                                  Submodules
                                                                                                  -ALGO_BEST_FIRST = 2[source]
                                                                                                  +ALGO_BEST_FIRST = 2[source]

                                                                                                  -ALGO_COMPLETE = 1[source]
                                                                                                  +ALGO_COMPLETE = 1[source]
                                                                                                  -ALGO_FAST = 0[source]
                                                                                                  +ALGO_FAST = 0[source]
                                                                                                  -ALGO_RANDOM = -1[source]
                                                                                                  +ALGO_RANDOM = -1[source]
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False, occ_tol=0.25) → Structure[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False) → Structure[source]

                                                                                                  For this transformation, the apply_transformation method will return only the ordered structure with the lowest Ewald energy, to be consistent with the method signature of the other transformations. @@ -1853,9 +1851,6 @@

                                                                                                  SubmodulesReturns: @@ -1874,13 +1869,13 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: bool[source]
                                                                                                  +property is_one_to_many: bool[source]

                                                                                                  Transform one structure to many.

                                                                                                  -property lowest_energy_structure[source]
                                                                                                  +property lowest_energy_structure[source]

                                                                                                  Lowest energy structure found.

                                                                                                  @@ -1888,7 +1883,7 @@

                                                                                                  Submodules
                                                                                                  -class OxidationStateDecorationTransformation(oxidation_states)[source]
                                                                                                  +class OxidationStateDecorationTransformation(oxidation_states)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation decorates a structure with oxidation states.

                                                                                                  @@ -1901,7 +1896,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1917,13 +1912,13 @@

                                                                                                  Submodules
                                                                                                  -class OxidationStateRemovalTransformation[source]
                                                                                                  +class OxidationStateRemovalTransformation[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation removes oxidation states from a structure.

                                                                                                  No arg needed.

                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -1939,7 +1934,7 @@

                                                                                                  Submodules
                                                                                                  -class PartialRemoveSpecieTransformation(specie_to_remove, fraction_to_remove, algo=0)[source]
                                                                                                  +class PartialRemoveSpecieTransformation(specie_to_remove, fraction_to_remove, algo=0)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Remove fraction of specie from a structure.

                                                                                                  Requires an oxidation state decorated structure for Ewald sum to be @@ -1962,27 +1957,27 @@

                                                                                                  Submodules
                                                                                                  -ALGO_BEST_FIRST = 2[source]
                                                                                                  +ALGO_BEST_FIRST = 2[source]

                                                                                                  -ALGO_COMPLETE = 1[source]
                                                                                                  +ALGO_COMPLETE = 1[source]
                                                                                                  -ALGO_ENUMERATE = 3[source]
                                                                                                  +ALGO_ENUMERATE = 3[source]
                                                                                                  -ALGO_FAST = 0[source]
                                                                                                  +ALGO_FAST = 0[source]
                                                                                                  -apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]
                                                                                                  +apply_transformation(structure: Structure, return_ranked_list: bool | int = False)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -2009,7 +2004,7 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: bool[source]
                                                                                                  +property is_one_to_many: bool[source]

                                                                                                  Transform one structure to many.

                                                                                                  @@ -2017,7 +2012,7 @@

                                                                                                  Submodules
                                                                                                  -class PerturbStructureTransformation(distance: float = 0.01, min_distance: float | None = None)[source]
                                                                                                  +class PerturbStructureTransformation(distance: float = 0.01, min_distance: float | None = None)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation perturbs a structure by a specified distance in random directions. Used for breaking symmetries.

                                                                                                  @@ -2035,7 +2030,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure) → Structure[source]
                                                                                                  +apply_transformation(structure: Structure) → Structure[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -2051,7 +2046,7 @@

                                                                                                  Submodules
                                                                                                  -class PrimitiveCellTransformation(tolerance=0.5)[source]
                                                                                                  +class PrimitiveCellTransformation(tolerance=0.5)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This class finds the primitive cell of the input structure. It returns a structure that is not necessarily orthogonalized @@ -2066,7 +2061,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Get most primitive cell for structure.

                                                                                                  Parameters:
                                                                                                  @@ -2083,7 +2078,7 @@

                                                                                                  Submodules
                                                                                                  -class RemoveSpeciesTransformation(species_to_remove)[source]
                                                                                                  +class RemoveSpeciesTransformation(species_to_remove)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Remove all occurrences of some species from a structure.

                                                                                                  @@ -2093,7 +2088,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -2109,7 +2104,7 @@

                                                                                                  Submodules
                                                                                                  -class RotationTransformation(axis, angle, angle_in_radians=False)[source]
                                                                                                  +class RotationTransformation(axis, angle, angle_in_radians=False)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  The RotationTransformation applies a rotation to a structure.

                                                                                                  @@ -2124,7 +2119,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -2138,7 +2133,7 @@

                                                                                                  Submodules
                                                                                                  -property inverse[source]
                                                                                                  +property inverse[source]

                                                                                                  Inverse Transformation.

                                                                                                  @@ -2146,7 +2141,7 @@

                                                                                                  Submodules
                                                                                                  -class ScaleToRelaxedTransformation(unrelaxed_structure, relaxed_structure, species_map=None)[source]
                                                                                                  +class ScaleToRelaxedTransformation(unrelaxed_structure, relaxed_structure, species_map=None)[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  Takes the unrelaxed and relaxed structure and applies its site and volume relaxation to a structurally similar structures (e.g. bulk: NaCl and PbTe @@ -2171,7 +2166,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Get a copy of structure with lattice parameters and sites scaled to the same degree as the relaxed_structure.

                                                                                                  @@ -2186,7 +2181,7 @@

                                                                                                  Submodules
                                                                                                  -class SubstitutionTransformation(species_map: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]] | list[tuple[SpeciesLike, SpeciesLike]])[source]
                                                                                                  +class SubstitutionTransformation(species_map: dict[SpeciesLike, SpeciesLike | dict[SpeciesLike, float]] | list[tuple[SpeciesLike, SpeciesLike]])[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  This transformation substitutes species for one another.

                                                                                                  @@ -2201,7 +2196,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure: Structure) → Structure[source]
                                                                                                  +apply_transformation(structure: Structure) → Structure[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -2215,7 +2210,7 @@

                                                                                                  Submodules
                                                                                                  -property inverse[source]
                                                                                                  +property inverse[source]

                                                                                                  Inverse Transformation.

                                                                                                  @@ -2223,7 +2218,7 @@

                                                                                                  Submodules
                                                                                                  -class SupercellTransformation(scaling_matrix=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]
                                                                                                  +class SupercellTransformation(scaling_matrix=((1, 0, 0), (0, 1, 0), (0, 0, 1)))[source]

                                                                                                  Bases: AbstractTransformation

                                                                                                  The SupercellTransformation replicates a unit cell to a supercell.

                                                                                                  @@ -2237,7 +2232,7 @@

                                                                                                  Submodules
                                                                                                  -apply_transformation(structure)[source]
                                                                                                  +apply_transformation(structure)[source]

                                                                                                  Apply the transformation.

                                                                                                  Parameters:
                                                                                                  @@ -2251,7 +2246,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_boundary_distance(structure: Structure, min_boundary_dist: float = 6, allow_rotation: bool = False, max_atoms: float = -1) → Self[source]
                                                                                                  +classmethod from_boundary_distance(structure: Structure, min_boundary_dist: float = 6, allow_rotation: bool = False, max_atoms: float = -1) → Self[source]

                                                                                                  Get a SupercellTransformation according to the desired minimum distance between periodic boundaries of the resulting supercell.

                                                                                                  @@ -2276,7 +2271,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_scaling_factors(scale_a: float = 1, scale_b: float = 1, scale_c: float = 1) → Self[source]
                                                                                                  +classmethod from_scaling_factors(scale_a: float = 1, scale_b: float = 1, scale_c: float = 1) → Self[source]

                                                                                                  Convenience method to get a SupercellTransformation from a simple series of three numbers for scaling each lattice vector. Equivalent to calling the normal with [[scale_a, 0, 0], [0, scale_b, 0], @@ -2297,7 +2292,7 @@

                                                                                                  Submodules
                                                                                                  -property inverse[source]
                                                                                                  +property inverse[source]

                                                                                                  NotImplementedError.

                                                                                                  Type:
                                                                                                  @@ -2310,7 +2305,7 @@

                                                                                                  Submodules
                                                                                                  -get_randomly_manipulated_structures(struct: Structure, manipulations: list, seed=None, n_return: int = 1) → list[Structure][source]
                                                                                                  +get_randomly_manipulated_structures(struct: Structure, manipulations: list, seed=None, n_return: int = 1) → list[Structure][source]

                                                                                                  Get a structure with random manipulations applied.

                                                                                                  Parameters:
                                                                                                  @@ -2333,12 +2328,12 @@

                                                                                                  Submodules
                                                                                                  -class AbstractTransformation[source]
                                                                                                  +class AbstractTransformation[source]

                                                                                                  Bases: MSONable, ABC

                                                                                                  Abstract transformation class.

                                                                                                  -abstract apply_transformation(structure: Structure) → Structure | list[dict[str, Any]][source]
                                                                                                  +abstract apply_transformation(structure: Structure) → Structure | list[dict[str, Any]][source]

                                                                                                  Apply the transformation to a structure. Depending on whether a transformation is one-to-many, there may be an option to return a ranked list of structures.

                                                                                                  @@ -2368,7 +2363,7 @@

                                                                                                  Submodules
                                                                                                  -property inverse: AbstractTransformation | None[source]
                                                                                                  +property inverse: AbstractTransformation | None[source]

                                                                                                  The inverse transformation if available. Otherwise, should return None. Defaults to None, so only need to override if applicable.

                                                                                                  @@ -2376,7 +2371,7 @@

                                                                                                  Submodules
                                                                                                  -property is_one_to_many: Literal[False][source]
                                                                                                  +property is_one_to_many: Literal[False][source]

                                                                                                  Determine if a Transformation is a one-to-many transformation. In that case, the apply_transformation method should have a keyword arg “return_ranked_list” which allows for the transformed structures to be returned as a ranked list. @@ -2385,7 +2380,7 @@

                                                                                                  Submodules
                                                                                                  -property use_multiprocessing: Literal[False][source]
                                                                                                  +property use_multiprocessing: Literal[False][source]

                                                                                                  Indicates whether the transformation can be applied by a subprocessing pool. This should be overridden to return True for transformations that the transmuter can parallelize.

                                                                                                  diff --git a/docs/pymatgen.util.html b/docs/pymatgen.util.html index 176d582581b..e9072224963 100644 --- a/docs/pymatgen.util.html +++ b/docs/pymatgen.util.html @@ -1,25 +1,23 @@ + + - pymatgen.util package — pymatgen 2025.1.23 documentation + pymatgen.util package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -
                                                                                                  - 2025.1.23 -
                                                                                                  @@ -252,12 +247,12 @@

                                                                                                  Submodules
                                                                                                  -class Simplex(coords)[source]
                                                                                                  +class Simplex(coords)[source]

                                                                                                  Bases: MSONable

                                                                                                  A generalized simplex object. See https://wikipedia.org/wiki/Simplex.

                                                                                                  -space_dim[source]
                                                                                                  +space_dim[source]

                                                                                                  Dimension of the space. Usually, this is 1 more than the simplex_dim.

                                                                                                  Type:
                                                                                                  @@ -268,7 +263,7 @@

                                                                                                  Submodules
                                                                                                  -simplex_dim[source]
                                                                                                  +simplex_dim[source]

                                                                                                  Dimension of the simplex coordinate space.

                                                                                                  Type:
                                                                                                  @@ -286,7 +281,7 @@

                                                                                                  Submodules
                                                                                                  -bary_coords(point)[source]
                                                                                                  +bary_coords(point)[source]
                                                                                                  Parameters:

                                                                                                  point (ArrayLike) – Point coordinates.

                                                                                                  @@ -299,13 +294,13 @@

                                                                                                  Submodules
                                                                                                  -property coords: ndarray[source]
                                                                                                  +property coords: ndarray[source]

                                                                                                  A copy of the vertex coordinates in the simplex.

                                                                                                  -in_simplex(point: Sequence[float], tolerance: float = 1e-08) → bool[source]
                                                                                                  +in_simplex(point: Sequence[float], tolerance: float = 1e-08) → bool[source]

                                                                                                  Check if a point is in the simplex using the standard barycentric coordinate system algorithm.

                                                                                                  Taking an arbitrary vertex as an origin, we compute the basis for the @@ -326,7 +321,7 @@

                                                                                                  Submodules
                                                                                                  -line_intersection(point1: Sequence[float], point2: Sequence[float], tolerance: float = 1e-08)[source]
                                                                                                  +line_intersection(point1: Sequence[float], point2: Sequence[float], tolerance: float = 1e-08)[source]

                                                                                                  Compute the intersection points of a line with a simplex.

                                                                                                  Parameters:
                                                                                                  @@ -344,7 +339,7 @@

                                                                                                  Submodules
                                                                                                  -point_from_bary_coords(bary_coords: ArrayLike)[source]
                                                                                                  +point_from_bary_coords(bary_coords: ArrayLike)[source]
                                                                                                  Parameters:

                                                                                                  bary_coords (ArrayLike) – Barycentric coordinates (d+1, d).

                                                                                                  @@ -360,7 +355,7 @@

                                                                                                  Submodules
                                                                                                  -property volume: float[source]
                                                                                                  +property volume: float[source]

                                                                                                  Volume of the simplex.

                                                                                                  @@ -368,7 +363,7 @@

                                                                                                  Submodules
                                                                                                  -all_distances(coords1: ArrayLike, coords2: ArrayLike) → np.ndarray[source]
                                                                                                  +all_distances(coords1: ArrayLike, coords2: ArrayLike) → np.ndarray[source]

                                                                                                  Get the distances between two lists of coordinates.

                                                                                                  Parameters:
                                                                                                  @@ -386,7 +381,7 @@

                                                                                                  Submodules
                                                                                                  -barycentric_coords(coords, simplex)[source]
                                                                                                  +barycentric_coords(coords, simplex)[source]

                                                                                                  Convert a list of coordinates to barycentric coordinates, given a simplex with d+1 points. Only works for d >= 2.

                                                                                                  @@ -405,7 +400,7 @@

                                                                                                  Submodules
                                                                                                  -coord_list_mapping(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08)[source]
                                                                                                  +coord_list_mapping(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08)[source]

                                                                                                  Get the index mapping from a subset to a superset. Subset and superset cannot contain duplicate rows.

                                                                                                  @@ -424,7 +419,7 @@

                                                                                                  Submodules
                                                                                                  -coord_list_mapping_pbc(subset, superset, atol: float = 1e-08, pbc: PbcLike = (True, True, True))[source]
                                                                                                  +coord_list_mapping_pbc(subset, superset, atol: float = 1e-08, pbc: PbcLike = (True, True, True))[source]

                                                                                                  Get the index mapping from a subset to a superset. Superset cannot contain duplicate matching rows.

                                                                                                  @@ -445,7 +440,7 @@

                                                                                                  Submodules
                                                                                                  -find_in_coord_list(coord_list, coord, atol: float = 1e-08)[source]
                                                                                                  +find_in_coord_list(coord_list, coord, atol: float = 1e-08)[source]

                                                                                                  Find the indices of matches of a particular coord in a coord_list.

                                                                                                  Parameters:
                                                                                                  @@ -464,7 +459,7 @@

                                                                                                  Submodules
                                                                                                  -find_in_coord_list_pbc(frac_coord_list, frac_coord, atol: float = 1e-08, pbc: PbcLike = (True, True, True)) → np.ndarray[source]
                                                                                                  +find_in_coord_list_pbc(frac_coord_list, frac_coord, atol: float = 1e-08, pbc: PbcLike = (True, True, True)) → np.ndarray[source]

                                                                                                  Get the indices of all points in a fractional coord list that are equal to a fractional coord (with a tolerance), taking into account periodic boundary conditions.

                                                                                                  @@ -486,7 +481,7 @@

                                                                                                  Submodules
                                                                                                  -get_angle(v1: ArrayLike, v2: ArrayLike, units: Literal['degrees', 'radians'] = 'degrees') → float[source]
                                                                                                  +get_angle(v1: ArrayLike, v2: ArrayLike, units: Literal['degrees', 'radians'] = 'degrees') → float[source]

                                                                                                  Calculate the angle between two vectors.

                                                                                                  Parameters:
                                                                                                  @@ -504,7 +499,7 @@

                                                                                                  Submodules
                                                                                                  -get_linear_interpolated_value(x_values: ArrayLike, y_values: ArrayLike, x: float) → float[source]
                                                                                                  +get_linear_interpolated_value(x_values: ArrayLike, y_values: ArrayLike, x: float) → float[source]

                                                                                                  Get an interpolated value by linear interpolation between two values. This method is written to avoid dependency on scipy, which causes issues on threading servers.

                                                                                                  @@ -524,7 +519,7 @@

                                                                                                  Submodules
                                                                                                  -in_coord_list(coord_list, coord, atol: float = 1e-08) → bool[source]
                                                                                                  +in_coord_list(coord_list, coord, atol: float = 1e-08) → bool[source]

                                                                                                  Test if a particular coord is within a coord_list.

                                                                                                  Parameters:
                                                                                                  @@ -546,7 +541,7 @@

                                                                                                  Submodules
                                                                                                  -in_coord_list_pbc(fcoord_list, fcoord, atol: float = 1e-08, pbc: PbcLike = (True, True, True)) → bool[source]
                                                                                                  +in_coord_list_pbc(fcoord_list, fcoord, atol: float = 1e-08, pbc: PbcLike = (True, True, True)) → bool[source]

                                                                                                  Test if a particular fractional coord is within a fractional coord_list.

                                                                                                  Parameters:
                                                                                                  @@ -569,7 +564,7 @@

                                                                                                  Submodules
                                                                                                  -is_coord_subset(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08) → bool[source]
                                                                                                  +is_coord_subset(subset: ArrayLike, superset: ArrayLike, atol: float = 1e-08) → bool[source]

                                                                                                  Test if all coords in subset are contained in superset. Doesn’t use periodic boundary conditions.

                                                                                                  @@ -591,7 +586,7 @@

                                                                                                  Submodules
                                                                                                  -is_coord_subset_pbc(subset, superset, atol: float = 1e-08, mask=None, pbc: PbcLike = (True, True, True)) → bool[source]
                                                                                                  +is_coord_subset_pbc(subset, superset, atol: float = 1e-08, mask=None, pbc: PbcLike = (True, True, True)) → bool[source]

                                                                                                  Test if all fractional coords in subset are contained in superset.

                                                                                                  Parameters:
                                                                                                  @@ -617,7 +612,7 @@

                                                                                                  Submodules
                                                                                                  -lattice_points_in_supercell(supercell_matrix)[source]
                                                                                                  +lattice_points_in_supercell(supercell_matrix)[source]

                                                                                                  Get the list of points on the original lattice contained in the supercell in fractional coordinates (with the supercell basis). e.g. [[2,0,0],[0,1,0],[0,0,1]] returns [[0,0,0],[0.5,0,0]].

                                                                                                  @@ -633,7 +628,7 @@

                                                                                                  Submodules
                                                                                                  -pbc_diff(frac_coords1: ArrayLike, frac_coords2: ArrayLike, pbc: PbcLike = (True, True, True))[source]
                                                                                                  +pbc_diff(frac_coords1: ArrayLike, frac_coords2: ArrayLike, pbc: PbcLike = (True, True, True))[source]

                                                                                                  Get the ‘fractional distance’ between two coordinates taking into account periodic boundary conditions.

                                                                                                  @@ -658,7 +653,7 @@

                                                                                                  Submodules
                                                                                                  -pbc_shortest_vectors(lattice, frac_coords1, frac_coords2, mask=None, return_d2: bool = False)[source]
                                                                                                  +pbc_shortest_vectors(lattice, frac_coords1, frac_coords2, mask=None, return_d2: bool = False)[source]

                                                                                                  Get the shortest vectors between two lists of coordinates taking into account periodic boundary conditions and the lattice.

                                                                                                  @@ -695,7 +690,7 @@

                                                                                                  Submodules
                                                                                                  -coord_list_mapping_pbc(subset, superset, atol=1e-08, pbc=(True, True, True))[source]
                                                                                                  +coord_list_mapping_pbc(subset, superset, atol=1e-08, pbc=(True, True, True))[source]

                                                                                                  Gives the index mapping from a subset to a superset. Superset cannot contain duplicate matching rows.

                                                                                                  @@ -715,7 +710,7 @@

                                                                                                  Submodules
                                                                                                  -is_coord_subset_pbc(subset, superset, atol, mask, pbc=(True, True, True))[source]
                                                                                                  +is_coord_subset_pbc(subset, superset, atol, mask, pbc=(True, True, True))[source]

                                                                                                  Tests if all fractional coords in subset are contained in superset. Allows specification of a mask determining pairs that are not allowed to match to each other.

                                                                                                  @@ -736,7 +731,7 @@

                                                                                                  Submodules
                                                                                                  -pbc_shortest_vectors(lattice, fcoords1, fcoords2, mask=None, return_d2=False, lll_frac_tol=None)[source]
                                                                                                  +pbc_shortest_vectors(lattice, fcoords1, fcoords2, mask=None, return_d2=False, lll_frac_tol=None)[source]

                                                                                                  Get the shortest vectors between two lists of coordinates taking into account periodic boundary conditions and the lattice.

                                                                                                  @@ -782,59 +777,59 @@

                                                                                                  Submodules
                                                                                                  -BibTeX(*args, **kwargs)[source]
                                                                                                  +BibTeX(*args, **kwargs)[source]

                                                                                                  Perform no good and no bad.

                                                                                                  -Doi(*args, **kwargs)[source]
                                                                                                  +Doi(*args, **kwargs)[source]

                                                                                                  Perform no good and no bad.

                                                                                                  -class InactiveDueCreditCollector[source]
                                                                                                  +class InactiveDueCreditCollector[source]

                                                                                                  Bases: object

                                                                                                  Just a stub at the Collector which would not do anything.

                                                                                                  -activate(*args, **kwargs)[source]
                                                                                                  +activate(*args, **kwargs)[source]

                                                                                                  Perform no good and no bad.

                                                                                                  -active = False[source]
                                                                                                  +active = False[source]
                                                                                                  -add(*args, **kwargs)[source]
                                                                                                  +add(*args, **kwargs)[source]

                                                                                                  Perform no good and no bad.

                                                                                                  -cite(*args, **kwargs)[source]
                                                                                                  +cite(*args, **kwargs)[source]

                                                                                                  Perform no good and no bad.

                                                                                                  -dcite(*args, **kwargs)[source]
                                                                                                  +dcite(*args, **kwargs)[source]

                                                                                                  If I could cite I would.

                                                                                                  -dump(*args, **kwargs)[source]
                                                                                                  +dump(*args, **kwargs)[source]

                                                                                                  Perform no good and no bad.

                                                                                                  -load(*args, **kwargs)[source]
                                                                                                  +load(*args, **kwargs)[source]

                                                                                                  Perform no good and no bad.

                                                                                                  @@ -842,13 +837,13 @@

                                                                                                  Submodules
                                                                                                  -Text(*args, **kwargs)[source]
                                                                                                  +Text(*args, **kwargs)[source]

                                                                                                  Perform no good and no bad.

                                                                                                  -Url(*args, **kwargs)[source]
                                                                                                  +Url(*args, **kwargs)[source]

                                                                                                  Perform no good and no bad.

                                                                                                  @@ -893,7 +888,7 @@

                                                                                                  Submodules
                                                                                                  -weisfeiler_lehman_graph_hash(graph: nx.Graph, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]
                                                                                                  +weisfeiler_lehman_graph_hash(graph: nx.Graph, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]

                                                                                                  Return Weisfeiler Lehman (WL) graph hash.

                                                                                                  The function iteratively aggregates and hashes neighborhoods of each node. After each node’s neighbors are hashed to obtain updated node labels, @@ -955,7 +950,7 @@

                                                                                                  Submodules
                                                                                                  -weisfeiler_lehman_subgraph_hashes(graph, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]
                                                                                                  +weisfeiler_lehman_subgraph_hashes(graph, edge_attr=None, node_attr=None, iterations=3, digest_size=16)[source]

                                                                                                  Return a dictionary of subgraph hashes by node.

                                                                                                  The dictionary is keyed by node to a list of hashes in increasingly sized induced subgraphs containing the nodes within 2*k edges @@ -1045,7 +1040,7 @@

                                                                                                  Submodules
                                                                                                  -clean_lines(string_list: list[str], remove_empty_lines: bool = True, rstrip_only: bool = False) → Iterator[str][source]
                                                                                                  +clean_lines(string_list: list[str], remove_empty_lines: bool = True, rstrip_only: bool = False) → Iterator[str][source]

                                                                                                  Remove leading and trailing whitespaces from a list of strings.

                                                                                                  Parameters:
                                                                                                  @@ -1065,7 +1060,7 @@

                                                                                                  Submodules
                                                                                                  -micro_pyawk(filename: PathLike, search: list[tuple[re.Pattern | str, Callable, Callable]], results: Any | None = None, debug: Callable | None = None, postdebug: Callable | None = None) → Any[source]
                                                                                                  +micro_pyawk(filename: PathLike, search: list[tuple[re.Pattern | str, Callable, Callable]], results: Any | None = None, debug: Callable | None = None, postdebug: Callable | None = None) → Any[source]

                                                                                                  Small awk-mimicking search routine.

                                                                                                  This function goes through each line in the file, and if regex matches that line AND test(results, line) is True (OR test is None) we execute @@ -1102,14 +1097,14 @@

                                                                                                  Submodules
                                                                                                  -set_python_warnings(warnings)[source]
                                                                                                  +set_python_warnings(warnings)[source]

                                                                                                  Context manager to set the PYTHONWARNINGS environment variable to the given value. This is useful for preventing spam when using parallel processing.

                                                                                                  -tqdm_joblib(tqdm_object: tqdm) → Iterator[None][source]
                                                                                                  +tqdm_joblib(tqdm_object: tqdm) → Iterator[None][source]

                                                                                                  Context manager to patch joblib to report into tqdm progress bar given as argument.

                                                                                                  @@ -1120,7 +1115,7 @@

                                                                                                  Submodules
                                                                                                  -is_np_dict_equal(dict1, dict2, /) → bool[source]
                                                                                                  +is_np_dict_equal(dict1, dict2, /) → bool[source]

                                                                                                  Compare two dict whose value could be NumPy arrays.

                                                                                                  Parameters:
                                                                                                  @@ -1144,7 +1139,7 @@

                                                                                                  Submodules
                                                                                                  -make_symmetric_matrix_from_upper_tri(val: ArrayLike) → NDArray[source]
                                                                                                  +make_symmetric_matrix_from_upper_tri(val: ArrayLike) → NDArray[source]
                                                                                                  Construct a 3x3 symmetric matrix from its upper triangular

                                                                                                  elements in flat array form: [A_xx, A_yy, A_zz, A_xy, A_xz, A_yz].

                                                                                                  @@ -1171,7 +1166,7 @@

                                                                                                  Submodules
                                                                                                  -round_to_sigfigs(num: float, sig_figs: int) → float[source]
                                                                                                  +round_to_sigfigs(num: float, sig_figs: int) → float[source]

                                                                                                  Rounds a number to a specific number of significant figures instead of to a specific precision.

                                                                                                  @@ -1193,13 +1188,13 @@

                                                                                                  Submodules
                                                                                                  -jit(func)[source]
                                                                                                  +jit(func)[source]

                                                                                                  Replacement for numba.jit when numba is not installed that does nothing.

                                                                                                  -njit(func)[source]
                                                                                                  +njit(func)[source]

                                                                                                  Replacement for numba.njit when numba is not installed that does nothing.

                                                                                                  @@ -1209,7 +1204,7 @@

                                                                                                  Submodules
                                                                                                  -add_fig_kwargs(func)[source]
                                                                                                  +add_fig_kwargs(func)[source]

                                                                                                  Decorator that adds keyword arguments for functions returning matplotlib figures.

                                                                                                  The function should return either a matplotlib figure or None to signal @@ -1219,7 +1214,7 @@

                                                                                                  Submodules
                                                                                                  -format_formula(formula: str) → str[source]
                                                                                                  +format_formula(formula: str) → str[source]

                                                                                                  Convert str of chemical formula into latex format for labelling purposes.

                                                                                                  @@ -1231,7 +1226,7 @@

                                                                                                  Submodules
                                                                                                  -get_ax3d_fig(ax: Axes = None, **kwargs) → tuple[Axes3D, Figure][source]
                                                                                                  +get_ax3d_fig(ax: Axes = None, **kwargs) → tuple[Axes3D, Figure][source]

                                                                                                  Helper function used in plot functions supporting an optional Axes3D argument. If ax is None, we build the matplotlib figure and create the Axes3D else we return the current active figure.

                                                                                                  @@ -1253,7 +1248,7 @@

                                                                                                  Submodules
                                                                                                  -get_ax_fig(ax: Axes = None, **kwargs) → tuple[Axes, Figure][source]
                                                                                                  +get_ax_fig(ax: Axes = None, **kwargs) → tuple[Axes, Figure][source]

                                                                                                  Helper function used in plot functions supporting an optional Axes argument. If ax is None, we build the matplotlib figure and create the Axes else we return the current active figure.

                                                                                                  @@ -1275,7 +1270,7 @@

                                                                                                  Submodules
                                                                                                  -get_axarray_fig_plt(ax_array, nrows=1, ncols=1, sharex: bool = False, sharey: bool = False, squeeze: bool = True, subplot_kw=None, gridspec_kw=None, **fig_kw)[source]
                                                                                                  +get_axarray_fig_plt(ax_array, nrows=1, ncols=1, sharex: bool = False, sharey: bool = False, squeeze: bool = True, subplot_kw=None, gridspec_kw=None, **fig_kw)[source]

                                                                                                  Helper function used in plot functions that accept an optional array of Axes as argument. If ax_array is None, we build the matplotlib figure and create the array of Axes by calling plt.subplots else we return the @@ -1294,7 +1289,7 @@

                                                                                                  Submodules
                                                                                                  -periodic_table_heatmap(elemental_data=None, cbar_label='', cbar_label_size=14, show_plot: bool = False, cmap='YlOrRd', cmap_range=None, blank_color='grey', edge_color='white', value_format=None, value_fontsize=10, symbol_fontsize=14, max_row: int = 9, readable_fontcolor=False, pymatviz: bool = True, **kwargs)[source]
                                                                                                  +periodic_table_heatmap(elemental_data=None, cbar_label='', cbar_label_size=14, show_plot: bool = False, cmap='YlOrRd', cmap_range=None, blank_color='grey', edge_color='white', value_format=None, value_fontsize=10, symbol_fontsize=14, max_row: int = 9, readable_fontcolor=False, pymatviz: bool = True, **kwargs)[source]

                                                                                                  A static method that generates a heat map overlaid on a periodic table.

                                                                                                  Parameters:
                                                                                                  @@ -1342,7 +1337,7 @@

                                                                                                  Submodules
                                                                                                  -pretty_plot(width: float = 8, height: float | None = None, ax: Axes = None, dpi: float | None = None, color_cycle: tuple[str, str] = ('qualitative', 'Set1_9')) → Axes[source]
                                                                                                  +pretty_plot(width: float = 8, height: float | None = None, ax: Axes = None, dpi: float | None = None, color_cycle: tuple[str, str] = ('qualitative', 'Set1_9')) → Axes[source]

                                                                                                  Get a publication quality plot, with nice defaults for font sizes etc.

                                                                                                  Parameters:
                                                                                                  @@ -1368,7 +1363,7 @@

                                                                                                  Submodules
                                                                                                  -pretty_plot_two_axis(x, y1, y2, xlabel=None, y1label=None, y2label=None, width: float = 8, height: float | None = None, dpi=300, **plot_kwargs)[source]
                                                                                                  +pretty_plot_two_axis(x, y1, y2, xlabel=None, y1label=None, y2label=None, width: float = 8, height: float | None = None, dpi=300, **plot_kwargs)[source]

                                                                                                  Variant of pretty_plot that does a dual axis plot. Adapted from matplotlib examples. Makes it easier to create plots with different axes.

                                                                                                  @@ -1401,7 +1396,7 @@

                                                                                                  Submodules
                                                                                                  -pretty_polyfit_plot(x: ArrayLike, y: ArrayLike, deg: int = 1, xlabel=None, ylabel=None, **kwargs)[source]
                                                                                                  +pretty_polyfit_plot(x: ArrayLike, y: ArrayLike, deg: int = 1, xlabel=None, ylabel=None, **kwargs)[source]

                                                                                                  Convenience method to plot data with trend lines based on polynomial fit.

                                                                                                  Parameters:
                                                                                                  @@ -1422,7 +1417,7 @@

                                                                                                  Submodules
                                                                                                  -van_arkel_triangle(list_of_materials: Sequence, annotate: bool = True)[source]
                                                                                                  +van_arkel_triangle(list_of_materials: Sequence, annotate: bool = True)[source]

                                                                                                  A static method that generates a binary van Arkel-Ketelaar triangle to quantify the ionic, metallic and covalent character of a compound by plotting the electronegativity difference (y) vs average (x). @@ -1465,26 +1460,26 @@

                                                                                                  Submodules
                                                                                                  -class Author(name: str, email: str)[source]
                                                                                                  +class Author(name: str, email: str)[source]

                                                                                                  Bases: NamedTuple

                                                                                                  An Author contains two fields: name and email. It is meant to represent the author of a Structure or the author of a code that was applied to a Structure.

                                                                                                  Create new instance of Author(name, email)

                                                                                                  -as_dict()[source]
                                                                                                  +as_dict() → dict[str, str][source]

                                                                                                  Get MSONable dict.

                                                                                                  -email: str[source]
                                                                                                  +email: str[source]

                                                                                                  Alias for field number 1

                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict[str, str]) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -1497,18 +1492,20 @@

                                                                                                  Submodules
                                                                                                  -name: str[source]
                                                                                                  +name: str[source]

                                                                                                  Alias for field number 0

                                                                                                  -classmethod parse_author(author) → Self[source]
                                                                                                  +classmethod parse_author(author: str | dict[str, str] | tuple[str, str]) → Self[source]

                                                                                                  Parse an Author object from either a String, dict, or tuple.

                                                                                                  Parameters:
                                                                                                  -

                                                                                                  author – A String formatted as “NAME <email@domain.com>”, -(name, email) tuple, or a dict with name and email keys.

                                                                                                  +

                                                                                                  author – in one of the three accepted formats: +- A string formatted as “NAME <email@domain.com>”. +- A (name, email) tuple. +- A dict with name and email as keys.

                                                                                                  Returns:

                                                                                                  An Author object.

                                                                                                  @@ -1520,7 +1517,7 @@

                                                                                                  Submodules
                                                                                                  -class HistoryNode(name: str, url: str, description: str)[source]
                                                                                                  +class HistoryNode(name: str, url: str, description: str)[source]

                                                                                                  Bases: NamedTuple

                                                                                                  A HistoryNode represents a step in the chain of events that lead to a Structure. HistoryNodes leave ‘breadcrumbs’ so that you can trace back how @@ -1529,10 +1526,9 @@

                                                                                                  Submodules
                                                                                                  -name[source]
                                                                                                  +name[source]

                                                                                                  The name of a code or resource that this Structure encountered in its history.

                                                                                                  Type:
                                                                                                  @@ -1543,7 +1539,7 @@

                                                                                                  Submodules
                                                                                                  -url[source]
                                                                                                  +url[source]

                                                                                                  The URL of that code/resource.

                                                                                                  Type:
                                                                                                  @@ -1554,7 +1550,7 @@

                                                                                                  Submodules
                                                                                                  -description[source]
                                                                                                  +description[source]

                                                                                                  A free-form description of how the code/resource is related to the Structure.

                                                                                                  Type:
                                                                                                  @@ -1566,19 +1562,19 @@

                                                                                                  Submodules
                                                                                                  -as_dict() → dict[str, str][source]
                                                                                                  +as_dict() → dict[str, str][source]

                                                                                                  Get MSONable dict.

                                                                                                  -description: str[source]
                                                                                                  +description: str[source]

                                                                                                  Alias for field number 2

                                                                                                  -classmethod from_dict(dct: dict[str, str]) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict[str, str]) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -1591,13 +1587,13 @@

                                                                                                  Submodules
                                                                                                  -name: str[source]
                                                                                                  +name: str[source]

                                                                                                  Alias for field number 0

                                                                                                  -classmethod parse_history_node(h_node) → Self[source]
                                                                                                  +classmethod parse_history_node(h_node) → Self[source]

                                                                                                  Parse a History Node object from either a dict or a tuple.

                                                                                                  Parameters:
                                                                                                  @@ -1611,7 +1607,7 @@

                                                                                                  Submodules
                                                                                                  -url: str[source]
                                                                                                  +url: str[source]

                                                                                                  Alias for field number 1

                                                                                                  @@ -1619,9 +1615,9 @@

                                                                                                  Submodules
                                                                                                  -class StructureNL(struct_or_mol, authors, projects=None, references='', remarks=None, data=None, history=None, created_at=None)[source]
                                                                                                  +class StructureNL(struct_or_mol: Structure | Molecule, authors: str | list[dict] | list[str], projects: list[str] | str | None = None, references: str = '', remarks: list[str] | str | None = None, data: dict | None = None, history: list[dict] | None = None, created_at: datetime | None = None)[source]

                                                                                                  Bases: object

                                                                                                  -

                                                                                                  The Structure Notation Language (SNL, pronounced ‘snail’) is a container for a pymatgen +

                                                                                                  The Structure Notation Language (SNL, pronounced “snail”) is a container for a pymatgen Structure/Molecule object with some additional fields for enhanced provenance.

                                                                                                  It is meant to be imported/exported in a JSON file format with the following structure:
                                                                                                    @@ -1647,28 +1643,31 @@

                                                                                                    SubmodulesParameters:

                                                                                                    • struct_or_mol – A pymatgen Structure/Molecule object

                                                                                                      • -

                                                                                                    • authors – List of {“name”:’’, “email”:’’} dicts, -list of Strings as ‘John Doe <johndoe@gmail.com>’, -or a single String with commas separating authors

                                                                                                      • -

                                                                                                    • projects – List of Strings [‘Project A’, ‘Project B’]

                                                                                                      • -

                                                                                                    • references – A String in BibTeX format

                                                                                                      • -

                                                                                                    • remarks – List of Strings [‘Remark A’, ‘Remark B’]

                                                                                                      • -

                                                                                                    • data – A free form dict. Namespaced at the root level with an +

                                                                                                    • authors (list | str) –

                                                                                                        +

                                                                                                      • List of {“name”:””, “email”:””} dicts.

                                                                                                        • +

                                                                                                      • List of strings as “John Doe <johndoe@gmail.com>”.

                                                                                                        • +

                                                                                                      • A single String with commas separating authors.

                                                                                                        • +
                                                                                                      +

                                                                                                      • +

                                                                                                    • projects (list[str] | str) – e.g. [“Project A”, “Project B”]

                                                                                                      • +

                                                                                                    • references (str) – A string in BibTeX format

                                                                                                      • +

                                                                                                    • remarks (list[str]) – e.g. [“Remark A”, “Remark B”]

                                                                                                      • +

                                                                                                    • data (dict) – A free form dict. Namespaced at the root level with an underscore, e.g. {“_materialsproject”: <custom data>}

                                                                                                      • -

                                                                                                    • history – List of dicts - [{‘name’:’’, ‘url’:’’, ‘description’:{}}]

                                                                                                      • -

                                                                                                    • created_at – A datetime object.

                                                                                                      • +

                                                                                                    • history (list[dict]) – e.g. [{“name”:””, “url”:””, “description”:{}}]

                                                                                                      • +

                                                                                                    • created_at (datetime) – Creation date.

                                                                                                  -as_dict()[source]
                                                                                                  +as_dict() → dict[str, Any][source]

                                                                                                  Get MSONable dict.

                                                                                                  -classmethod from_dict(dct: dict) → Self[source]
                                                                                                  +classmethod from_dict(dct: dict[str, Any]) → Self[source]
                                                                                                  Parameters:

                                                                                                  dct (dict) – Dict representation.

                                                                                                  @@ -1681,30 +1680,30 @@

                                                                                                  Submodules
                                                                                                  -classmethod from_structures(structures: Sequence[Structure], authors: Sequence[dict[str, str]], projects=None, references='', remarks=None, data=None, histories=None, created_at=None) → list[Self][source]
                                                                                                  +classmethod from_structures(structures: Sequence[Structure], authors, projects: list[str] | None = None, references: str = '', remarks: list[str] | None = None, data: list[dict] | None = None, histories: list[list[dict]] | None = None, created_at: datetime | None = None) → list[Self][source]

                                                                                                  A convenience method for getting a list of StructureNL objects by specifying structures and metadata separately. Some of the metadata is applied to all of the structures for ease of use.

                                                                                                  Parameters:
                                                                                                    -

                                                                                                  • structures – A list of Structure objects

                                                                                                    • +

                                                                                                  • structures (Sequence[Structure]) – Structure objects

                                                                                                  • authors – List of {“name”:’’, “email”:’’} dicts, list of Strings as ‘John Doe <johndoe@gmail.com>’, or a single String with commas separating authors

                                                                                                    • -

                                                                                                  • projects – List of Strings [‘Project A’, ‘Project B’]. This +

                                                                                                  • projects (list[str]) – e.g. [“Project A”, “Project B”]. This applies to all structures.

                                                                                                    • -

                                                                                                  • references – A String in BibTeX format. Again, this applies to all +

                                                                                                  • references (str) – A String in BibTeX format. This applies to all structures.

                                                                                                    • -

                                                                                                  • remarks – List of Strings [‘Remark A’, ‘Remark B’]

                                                                                                    • -

                                                                                                  • data – A list of free form dict. Namespaced at the root level +

                                                                                                  • remarks (list[str]) – e.g. [“Remark A”, “Remark B”].

                                                                                                    • +

                                                                                                  • data (list[dict]) – Free form dicts. Namespaced at the root level with an underscore, e.g. {“_materialsproject”:<custom data>} . The length of data should be the same as the list of structures if not None.

                                                                                                    • -

                                                                                                  • histories – List of list of dicts - [[{‘name’:’’, ‘url’:’’, -‘description’:{}}], …] The length of histories should be the +

                                                                                                  • histories (list[list[dict]]) – e.g. [[{“name”:””, “url”:””, +“description”:{}}], …] The length of histories should be the same as the list of structures if not None.

                                                                                                    • -

                                                                                                  • created_at – A datetime object

                                                                                                    • +

                                                                                                  • created_at (datetime) – Creation date.

                                                                                                  @@ -1714,14 +1713,14 @@

                                                                                                  Submodules
                                                                                                  -is_valid_bibtex(reference: str) → bool[source]
                                                                                                  +is_valid_bibtex(reference: str) → bool[source]

                                                                                                  Use pybtex to validate that a reference is in proper BibTeX format.

                                                                                                  Parameters:
                                                                                                  -

                                                                                                  reference – A String reference in BibTeX format.

                                                                                                  +

                                                                                                  reference (str) – Reference in BibTeX format.

                                                                                                  Returns:
                                                                                                  -

                                                                                                  True if reference is valid bibtex.

                                                                                                  +

                                                                                                  True if reference is valid BibTeX.

                                                                                                  Return type:

                                                                                                  bool

                                                                                                  @@ -1738,17 +1737,17 @@

                                                                                                  Submodules
                                                                                                  -class Stringify[source]
                                                                                                  +class Stringify[source]

                                                                                                  Bases: object

                                                                                                  Mix-in class for string formatting, e.g. superscripting numbers and symbols or superscripting.

                                                                                                  -STRING_MODE = 'SUBSCRIPT'[source]
                                                                                                  +STRING_MODE = 'SUBSCRIPT'[source]
                                                                                                  -to_html_string() → str[source]
                                                                                                  +to_html_string() → str[source]

                                                                                                  Generate a HTML formatted string. This uses the output from to_latex_string to generate a HTML output.

                                                                                                  Returns:
                                                                                                  @@ -1759,7 +1758,7 @@

                                                                                                  Submodules
                                                                                                  -to_latex_string() → str[source]
                                                                                                  +to_latex_string() → str[source]

                                                                                                  Generate a LaTeX formatted string. The mode is set by the class variable STRING_MODE, which defaults to “SUBSCRIPT”. e.g. Fe2O3 is transformed to Fe$_{2}$O$_{3}$. Setting STRING_MODE to “SUPERSCRIPT” creates superscript, e.g. Fe2+ becomes Fe^{2+}. The initial string is obtained from the class’s __str__ method.

                                                                                                  @@ -1775,14 +1774,14 @@

                                                                                                  Submodules
                                                                                                  -to_pretty_string() → str[source]
                                                                                                  +to_pretty_string() → str[source]

                                                                                                  A pretty string representation. By default, the __str__ output is used, but this method can be overridden if a different representation from default is desired.

                                                                                                  -to_unicode_string() → str[source]
                                                                                                  +to_unicode_string() → str[source]

                                                                                                  Unicode string with proper sub and superscripts. Note that this works only with systems where the sub and superscripts are pure integers.

                                                                                                  @@ -1791,7 +1790,7 @@

                                                                                                  Submodules
                                                                                                  -charge_string(charge: float, brackets: bool = True, explicit_one: bool = True) → str[source]
                                                                                                  +charge_string(charge: float, brackets: bool = True, explicit_one: bool = True) → str[source]

                                                                                                  Get a string representing the charge of an Ion. By default, the charge is placed in brackets with the sign preceding the magnitude, e.g. ‘[+2]’. For uncharged species, the string returned is ‘(aq)’.

                                                                                                  @@ -1809,7 +1808,7 @@

                                                                                                  Submodules
                                                                                                  -disordered_formula(disordered_struct: Structure, symbols: Sequence[str] = ('x', 'y', 'z'), fmt: Literal['plain', 'HTML', 'LaTex'] = 'plain') → str[source]
                                                                                                  +disordered_formula(disordered_struct: Structure, symbols: Sequence[str] = ('x', 'y', 'z'), fmt: Literal['plain', 'HTML', 'LaTex'] = 'plain') → str[source]

                                                                                                  Get a formula of a form like AxB1-x (x=0.5) for disordered structures. Will only return a formula for disordered structures with one @@ -1835,7 +1834,7 @@

                                                                                                  Submodules
                                                                                                  -formula_double_format(afloat: float, ignore_ones: bool = True, tol: float = 1e-08) → float | Literal[''][source]
                                                                                                  +formula_double_format(afloat: float, ignore_ones: bool = True, tol: float = 1e-08) → float | Literal[''][source]

                                                                                                  Format a float for pretty formulas. E.g. “Li1.0 Fe1.0 P1.0 O4.0” -> “LiFePO4”.

                                                                                                  @@ -1857,7 +1856,7 @@

                                                                                                  Submodules
                                                                                                  -htmlify(formula: str) → str[source]
                                                                                                  +htmlify(formula: str) → str[source]

                                                                                                  Generate a HTML formatted formula, e.g. Fe2O3 is transformed to Fe<sub>2</sub>O</sub>3</sub>.

                                                                                                  Note that Composition now has a to_html_string() method that may @@ -1871,7 +1870,7 @@

                                                                                                  Submodules
                                                                                                  -latexify(formula: str, bold: bool = False) → str[source]
                                                                                                  +latexify(formula: str, bold: bool = False) → str[source]

                                                                                                  Generate a LaTeX formatted formula. e.g. Fe2O3 is transformed to Fe$_{2}$O$_{3}$.

                                                                                                  Note that Composition now has to_latex_string method that may @@ -1894,7 +1893,7 @@

                                                                                                  Submodules
                                                                                                  -latexify_spacegroup(spacegroup_symbol: str) → str[source]
                                                                                                  +latexify_spacegroup(spacegroup_symbol: str) → str[source]

                                                                                                  Generate a latex formatted spacegroup. e.g. P2_1/c is converted to P2$_{1}$/c and P-1 is converted to P$\overline{1}$.

                                                                                                  Note that SymmetryGroup now has a to_latex_string() method that may @@ -1914,7 +1913,7 @@

                                                                                                  Submodules
                                                                                                  -str_delimited(results: Sequence[Sequence[Any]], header: Sequence[str] | None = None, delimiter: str = '\t') → str[source]
                                                                                                  +str_delimited(results: Sequence[Sequence[Any]], header: Sequence[str] | None = None, delimiter: str = '\t') → str[source]

                                                                                                  Given a tuple of tuples, generate a delimited string form. >>> results = ((“a”, “b”, “c”), (“d”, “e”, “f”), (1, 2, 3)) >>> print(str_delimited(results, delimiter=”,”))

                                                                                                  @@ -1942,13 +1941,13 @@

                                                                                                  Submodules
                                                                                                  -stream_has_colors(stream: TextIO) → bool[source]
                                                                                                  +stream_has_colors(stream: TextIO) → bool[source]

                                                                                                  True if stream supports colors. Python cookbook, #475186.

                                                                                                  -transformation_to_string(matrix: ArrayLike, translation_vec: Vector3D = (0, 0, 0), components: tuple[str, str, str] = ('x', 'y', 'z'), c: str = '', delim: str = ',') → str[source]
                                                                                                  +transformation_to_string(matrix: ArrayLike, translation_vec: Vector3D = (0, 0, 0), components: tuple[str, str, str] = ('x', 'y', 'z'), c: str = '', delim: str = ',') → str[source]

                                                                                                  Convenience method. Given matrix returns string, e.g. x+2y+1/4.

                                                                                                  Parameters:
                                                                                                  @@ -1972,7 +1971,7 @@

                                                                                                  Submodules
                                                                                                  -unicodeify(formula: str) → str[source]
                                                                                                  +unicodeify(formula: str) → str[source]

                                                                                                  Generate a formula with unicode subscripts, e.g. Fe2O3 is transformed to Fe₂O₃. Does not support formulae with decimal points.

                                                                                                  Note that Composition now has a to_unicode_string() method that may @@ -1986,7 +1985,7 @@

                                                                                                  Submodules
                                                                                                  -unicodeify_spacegroup(spacegroup_symbol: str) → str[source]
                                                                                                  +unicodeify_spacegroup(spacegroup_symbol: str) → str[source]

                                                                                                  Generate a unicode formatted spacegroup. e.g. P2$_{1}$/c is converted to P2₁/c and P$\overline{1}$ is converted to P̅1.

                                                                                                  Note that SymmetryGroup now has a to_unicode_string() method that @@ -2006,7 +2005,7 @@

                                                                                                  Submodules
                                                                                                  -unicodeify_species(specie_string: str) → str[source]
                                                                                                  +unicodeify_species(specie_string: str) → str[source]

                                                                                                  Generate a unicode formatted species string, with appropriate superscripts for oxidation states.

                                                                                                  Note that Species now has to_unicode_string method that @@ -2034,7 +2033,7 @@

                                                                                                  Submodules
                                                                                                  -class PymatgenTest(methodName='runTest')[source]
                                                                                                  +class PymatgenTest(methodName='runTest')[source]

                                                                                                  Bases: TestCase

                                                                                                  Extends unittest.TestCase with several convenient methods for testing: - assert_msonable: Test if an object is MSONable and return the serialized object. @@ -2046,12 +2045,12 @@

                                                                                                  Submodules
                                                                                                  -TEST_STRUCTURES: ClassVar[dict[PathLike, Structure | None]] = {PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/BaNiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/CsCl.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Graphite.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/He_BCC.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/K2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/La2CoO4F.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li10GeP2S12.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li2O.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li3V2(PO4)3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/LiFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/NaFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Pb2TiZrO6.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Si.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/SiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Si_SiO2_Interface.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Sn.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/SrTiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/TiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/TlBiSe2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/VO2.json'): None}[source]
                                                                                                  +TEST_STRUCTURES: ClassVar[dict[PathLike, Structure | None]] = {PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/BaNiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/CsCl.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Graphite.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/He_BCC.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/K2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/La2CoO4F.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li10GeP2S12.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li2O.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li3V2(PO4)3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/LiFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/NaFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Pb2TiZrO6.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Si.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/SiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Si_SiO2_Interface.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Sn.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/SrTiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/TiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/TlBiSe2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/VO2.json'): None}[source]

                                                                                                  -static assert_msonable(obj: Any, test_is_subclass: bool = True) → str[source]
                                                                                                  +static assert_msonable(obj: Any, test_is_subclass: bool = True) → str[source]

                                                                                                  Test if an object is MSONable and verify the contract is fulfilled, and return the serialized object.

                                                                                                  By default, the method tests whether obj is an instance of MSONable. @@ -2075,7 +2074,7 @@

                                                                                                  Submodules
                                                                                                  -static assert_str_content_equal(actual: str, expected: str) → None[source]
                                                                                                  +static assert_str_content_equal(actual: str, expected: str) → None[source]

                                                                                                  Test if two strings are equal, ignoring whitespaces.

                                                                                                  Parameters:
                                                                                                  @@ -2092,7 +2091,7 @@

                                                                                                  Submodules
                                                                                                  -classmethod get_structure(name: str) → Structure[source]
                                                                                                  +classmethod get_structure(name: str) → Structure[source]

                                                                                                  Load a structure from pymatgen.util.structures.

                                                                                                  Parameters:
                                                                                                  @@ -2106,7 +2105,7 @@

                                                                                                  Submodules
                                                                                                  -serialize_with_pickle(objects: Any, protocols: Sequence[int] | None = None, test_eq: bool = True) → list[source]
                                                                                                  +serialize_with_pickle(objects: Any, protocols: Sequence[int] | None = None, test_eq: bool = True) → list[source]

                                                                                                  Test whether the object(s) can be serialized and deserialized with pickle. This method tries to serialize the objects with pickle and the protocols specified in input. Then it deserializes the pickled format diff --git a/docs/pymatgen.util.testing.html b/docs/pymatgen.util.testing.html index f2f119aaaac..a513b1ea6a0 100644 --- a/docs/pymatgen.util.testing.html +++ b/docs/pymatgen.util.testing.html @@ -1,25 +1,23 @@ + + - pymatgen.util.testing package — pymatgen 2025.1.23 documentation + pymatgen.util.testing package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -

                                                                                                  - 2025.1.23 -
                                                                                                  @@ -95,7 +90,7 @@ materials science, etc.

                                                                                                  -class PymatgenTest(methodName='runTest')[source]
                                                                                                  +class PymatgenTest(methodName='runTest')[source]

                                                                                                  Bases: TestCase

                                                                                                  Extends unittest.TestCase with several convenient methods for testing: - assert_msonable: Test if an object is MSONable and return the serialized object. @@ -107,12 +102,12 @@ not have a method with the specified name.

                                                                                                  -TEST_STRUCTURES: ClassVar[dict[PathLike, Structure | None]] = {PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/BaNiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/CsCl.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Graphite.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/He_BCC.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/K2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/La2CoO4F.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li10GeP2S12.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li2O.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li3V2(PO4)3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/LiFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/NaFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Pb2TiZrO6.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Si.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/SiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Si_SiO2_Interface.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Sn.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/SrTiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/TiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/TlBiSe2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/VO2.json'): None}[source]
                                                                                                  +TEST_STRUCTURES: ClassVar[dict[PathLike, Structure | None]] = {PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/BaNiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/CsCl.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Graphite.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/He_BCC.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/K2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/La2CoO4F.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li10GeP2S12.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li2O.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li2O2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Li3V2(PO4)3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/LiFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/NaFePO4.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Pb2TiZrO6.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Si.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/SiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Si_SiO2_Interface.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/Sn.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/SrTiO3.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/TiO2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/TlBiSe2.json'): None, PosixPath('/Users/shyue/repos/pymatgen/src/pymatgen/util/structures/VO2.json'): None}[source]
                                                                                                  -static assert_msonable(obj: Any, test_is_subclass: bool = True) → str[source]
                                                                                                  +static assert_msonable(obj: Any, test_is_subclass: bool = True) → str[source]

                                                                                                  Test if an object is MSONable and verify the contract is fulfilled, and return the serialized object.

                                                                                                  By default, the method tests whether obj is an instance of MSONable. @@ -136,7 +131,7 @@

                                                                                                  -static assert_str_content_equal(actual: str, expected: str) → None[source]
                                                                                                  +static assert_str_content_equal(actual: str, expected: str) → None[source]

                                                                                                  Test if two strings are equal, ignoring whitespaces.

                                                                                                  Parameters:
                                                                                                  @@ -153,7 +148,7 @@
                                                                                                  -classmethod get_structure(name: str) → Structure[source]
                                                                                                  +classmethod get_structure(name: str) → Structure[source]

                                                                                                  Load a structure from pymatgen.util.structures.

                                                                                                  Parameters:
                                                                                                  @@ -167,7 +162,7 @@
                                                                                                  -serialize_with_pickle(objects: Any, protocols: Sequence[int] | None = None, test_eq: bool = True) → list[source]
                                                                                                  +serialize_with_pickle(objects: Any, protocols: Sequence[int] | None = None, test_eq: bool = True) → list[source]

                                                                                                  Test whether the object(s) can be serialized and deserialized with pickle. This method tries to serialize the objects with pickle and the protocols specified in input. Then it deserializes the pickled format diff --git a/docs/pymatgen.vis.html b/docs/pymatgen.vis.html index ea1db335639..ca7ad57b920 100644 --- a/docs/pymatgen.vis.html +++ b/docs/pymatgen.vis.html @@ -1,25 +1,23 @@ + + - pymatgen.vis package — pymatgen 2025.1.23 documentation + pymatgen.vis package — pymatgen 2025.1.24 documentation - + - - - - - - - + + + + + @@ -36,9 +34,6 @@ -

                                                                                                  - 2025.1.23 -
                                                                                                  @@ -156,7 +151,7 @@

                                                                                                  Submodules
                                                                                                  -class SpectrumPlotter(xshift=0.0, yshift=0.0, stack=False, color_cycle=('qualitative', 'Set1_9'))[source]
                                                                                                  +class SpectrumPlotter(xshift=0.0, yshift=0.0, stack=False, color_cycle=('qualitative', 'Set1_9'))[source]

                                                                                                  Bases: object

                                                                                                  Plot Spectrum objects and subclasses.

                                                                                                  Note that the interface is extremely flexible given that there are many @@ -191,7 +186,7 @@

                                                                                                  Submodules
                                                                                                  -add_spectra(spectra_dict, key_sort_func=None)[source]
                                                                                                  +add_spectra(spectra_dict, key_sort_func=None)[source]

                                                                                                  Add a dictionary of Spectrum, with an optional sorting function for the keys.

                                                                                                  @@ -206,7 +201,7 @@

                                                                                                  Submodules
                                                                                                  -add_spectrum(label, spectrum, color=None)[source]
                                                                                                  +add_spectrum(label, spectrum, color=None)[source]

                                                                                                  Adds a Spectrum for plotting.

                                                                                                  Parameters:
                                                                                                  @@ -223,7 +218,7 @@

                                                                                                  Submodules
                                                                                                  -get_plot(xlim=None, ylim=None)[source]
                                                                                                  +get_plot(xlim=None, ylim=None)[source]

                                                                                                  Get a matplotlib plot showing the DOS.

                                                                                                  Parameters:
                                                                                                  @@ -238,7 +233,7 @@

                                                                                                  Submodules
                                                                                                  -save_plot(filename: str, **kwargs)[source]
                                                                                                  +save_plot(filename: str, **kwargs)[source]

                                                                                                  Save matplotlib plot to a file.

                                                                                                  Parameters:
                                                                                                  @@ -252,7 +247,7 @@

                                                                                                  Submodules
                                                                                                  -show(**kwargs)[source]
                                                                                                  +show(**kwargs)[source]

                                                                                                  Show the plot using matplotlib.

                                                                                                  @@ -264,7 +259,7 @@

                                                                                                  Submodules
                                                                                                  -quick_view(structure, bonds=True, conventional=False, transform=None, show_box=True, bond_tol=0.2, stick_radius=0.1)[source]
                                                                                                  +quick_view(structure, bonds=True, conventional=False, transform=None, show_box=True, bond_tol=0.2, stick_radius=0.1)[source]

                                                                                                  A function to visualize pymatgen Structure objects in jupyter notebook using chemview package.

                                                                                                  Parameters:
                                                                                                  @@ -291,13 +286,13 @@

                                                                                                  Submodules
                                                                                                  -class MultiStructuresInteractorStyle(parent)[source]
                                                                                                  +class MultiStructuresInteractorStyle(parent)[source]

                                                                                                  Bases: StructureInteractorStyle

                                                                                                  Interactor for MultiStructureVis.

                                                                                                  Initialize MultiStructuresInteractorStyle.

                                                                                                  -keyPressEvent(obj, event)[source]
                                                                                                  +keyPressEvent(obj, event)[source]

                                                                                                  Key press event.

                                                                                                  @@ -305,7 +300,7 @@

                                                                                                  Submodules
                                                                                                  -class MultiStructuresVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=False, poly_radii_tol_factor=0.5, excluded_bonding_elements=None, animated_movie_options={'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0})[source]
                                                                                                  +class MultiStructuresVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=False, poly_radii_tol_factor=0.5, excluded_bonding_elements=None, animated_movie_options={'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0})[source]

                                                                                                  Bases: StructureVis

                                                                                                  Visualization for multiple structures.

                                                                                                  @@ -335,24 +330,24 @@

                                                                                                  Submodules
                                                                                                  -DEFAULT_ANIMATED_MOVIE_OPTIONS: ClassVar[dict[str, str | float]] = {'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0}[source]
                                                                                                  +DEFAULT_ANIMATED_MOVIE_OPTIONS: ClassVar[dict[str, str | float]] = {'looping_type': 'restart', 'number_of_loops': 1, 'time_between_frames': 0.1, 'time_between_loops': 1.0}[source]

                                                                                                  -apply_tags()[source]
                                                                                                  +apply_tags()[source]

                                                                                                  Apply tags.

                                                                                                  -display_help()[source]
                                                                                                  +display_help()[source]

                                                                                                  Display the help for various keyboard shortcuts.

                                                                                                  -display_info(info)[source]
                                                                                                  +display_info(info)[source]
                                                                                                  Parameters:

                                                                                                  info (str) – Information.

                                                                                                  @@ -362,7 +357,7 @@

                                                                                                  Submodules
                                                                                                  -display_warning(warning)[source]
                                                                                                  +display_warning(warning)[source]
                                                                                                  Parameters:

                                                                                                  warning (str) – Warning.

                                                                                                  @@ -372,19 +367,19 @@

                                                                                                  Submodules
                                                                                                  -erase_info()[source]
                                                                                                  +erase_info()[source]

                                                                                                  Erase all info.

                                                                                                  -erase_warning()[source]
                                                                                                  +erase_warning()[source]

                                                                                                  Remove warnings.

                                                                                                  -set_animated_movie_options(animated_movie_options=None)[source]
                                                                                                  +set_animated_movie_options(animated_movie_options=None)[source]
                                                                                                  Parameters:

                                                                                                  animated_movie_options (dict) – Options for animated movie.

                                                                                                  @@ -394,7 +389,7 @@

                                                                                                  Submodules
                                                                                                  -set_structure(structure: Structure, reset_camera=True, to_unit_cell=False)[source]
                                                                                                  +set_structure(structure: Structure, reset_camera=True, to_unit_cell=False)[source]

                                                                                                  Add a structure to the visualizer.

                                                                                                  Parameters:
                                                                                                  @@ -410,7 +405,7 @@

                                                                                                  Submodules
                                                                                                  -set_structures(structures: Sequence[Structure], tags=None)[source]
                                                                                                  +set_structures(structures: Sequence[Structure], tags=None)[source]

                                                                                                  Add list of structures to the visualizer.

                                                                                                  Parameters:
                                                                                                  @@ -426,31 +421,31 @@

                                                                                                  Submodules
                                                                                                  -class StructureInteractorStyle(parent)[source]
                                                                                                  +class StructureInteractorStyle(parent)[source]

                                                                                                  Bases: object

                                                                                                  A custom interactor style for visualizing structures.

                                                                                                  Initialize StructureInteractorStyle.

                                                                                                  -keyPressEvent(obj, _event)[source]
                                                                                                  +keyPressEvent(obj, _event)[source]

                                                                                                  Key press event.

                                                                                                  -leftButtonPressEvent(obj, event)[source]
                                                                                                  +leftButtonPressEvent(obj, event)[source]

                                                                                                  Left mouse button press event.

                                                                                                  -leftButtonReleaseEvent(obj, event)[source]
                                                                                                  +leftButtonReleaseEvent(obj, event)[source]

                                                                                                  Left mouse button release event.

                                                                                                  -mouseMoveEvent(obj, event)[source]
                                                                                                  +mouseMoveEvent(obj, event)[source]

                                                                                                  Mouse move event.

                                                                                                  @@ -458,7 +453,7 @@

                                                                                                  Submodules
                                                                                                  -class StructureVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=True, poly_radii_tol_factor=0.5, excluded_bonding_elements=None)[source]
                                                                                                  +class StructureVis(element_color_mapping=None, show_unit_cell=True, show_bonds=False, show_polyhedron=True, poly_radii_tol_factor=0.5, excluded_bonding_elements=None)[source]

                                                                                                  Bases: object

                                                                                                  Structure visualization using VTK.

                                                                                                  Constructs a Structure Visualization.

                                                                                                  @@ -504,7 +499,7 @@

                                                                                                  Submodules
                                                                                                  -add_bonds(neighbors, center, color=None, opacity=None, radius=0.1)[source]
                                                                                                  +add_bonds(neighbors, center, color=None, opacity=None, radius=0.1)[source]

                                                                                                  Adds bonds for a site.

                                                                                                  Parameters:
                                                                                                  @@ -521,7 +516,7 @@

                                                                                                  Submodules
                                                                                                  -add_edges(edges: Sequence[Sequence[Sequence[float]]], type: str = 'line', linewidth: float = 2, color: tuple[float, float, float] = (0.0, 0.0, 0.0)) → None[source]
                                                                                                  +add_edges(edges: Sequence[Sequence[Sequence[float]]], type: str = 'line', linewidth: float = 2, color: tuple[float, float, float] = (0.0, 0.0, 0.0)) → None[source]
                                                                                                  Parameters: