diff --git a/examples/README.md b/examples/README.md index 5e3bfda83..33ec13277 100644 --- a/examples/README.md +++ b/examples/README.md @@ -20,3 +20,7 @@ If you want to add an example for a new feature, please respect the folder struc - Keep the size of the example to the minimum. If you need large files to run the client (e.g. a pseudopotential, or the parameters of a ML potential) give instructions on how to download the file from a repository. If the file is shared by many examples, put it in `init_files` and make a symlink - Include a README that briefly explains what the example is about, and what a user should be aware of when running it (what it does, what special setup is needed, etc.) +Notes on file naming conventions and formats: + - Please use lowercase names rather than Camel_Case + - Please use use underscores rather than hyphen + - Please use driver whenever possible diff --git a/examples/clients/ase_client/aims/run-ase.py b/examples/clients/ase_client/aims/run_ase.py similarity index 100% rename from examples/clients/ase_client/aims/run-ase.py rename to examples/clients/ase_client/aims/run_ase.py diff --git a/examples/clients/ase_client/aims_double_server/run-ase.py b/examples/clients/ase_client/aims_double_server/run_ase.py similarity index 100% rename from examples/clients/ase_client/aims_double_server/run-ase.py rename to examples/clients/ase_client/aims_double_server/run_ase.py diff --git a/examples/clients/ase_client/ams/run-ase.py b/examples/clients/ase_client/ams/run_ase.py similarity index 100% rename from examples/clients/ase_client/ams/run-ase.py rename to examples/clients/ase_client/ams/run_ase.py diff --git a/examples/clients/ase_client/cp2k/run-ase.py b/examples/clients/ase_client/cp2k/run_ase.py similarity index 100% rename from examples/clients/ase_client/cp2k/run-ase.py rename to examples/clients/ase_client/cp2k/run_ase.py diff --git a/examples/clients/cp2k/npt-classical/in.cp2k b/examples/clients/cp2k/npt_classical/in.cp2k similarity index 100% rename from examples/clients/cp2k/npt-classical/in.cp2k rename to examples/clients/cp2k/npt_classical/in.cp2k diff --git a/examples/clients/cp2k/npt-classical/init.xyz b/examples/clients/cp2k/npt_classical/init.xyz similarity index 100% rename from examples/clients/cp2k/npt-classical/init.xyz rename to examples/clients/cp2k/npt_classical/init.xyz diff --git a/examples/clients/cp2k/npt-classical/input.xml b/examples/clients/cp2k/npt_classical/input.xml similarity index 100% rename from examples/clients/cp2k/npt-classical/input.xml rename to examples/clients/cp2k/npt_classical/input.xml diff --git a/examples/clients/cp2k/npt-piglet/in.cp2k b/examples/clients/cp2k/npt_piglet/in.cp2k similarity index 100% rename from examples/clients/cp2k/npt-piglet/in.cp2k rename to examples/clients/cp2k/npt_piglet/in.cp2k diff --git a/examples/clients/cp2k/npt-piglet/init.xyz b/examples/clients/cp2k/npt_piglet/init.xyz similarity index 100% rename from examples/clients/cp2k/npt-piglet/init.xyz rename to examples/clients/cp2k/npt_piglet/init.xyz diff --git a/examples/clients/cp2k/npt-piglet/input.xml b/examples/clients/cp2k/npt_piglet/input.xml similarity index 100% rename from examples/clients/cp2k/npt-piglet/input.xml rename to examples/clients/cp2k/npt_piglet/input.xml diff --git a/examples/clients/cp2k/nvt-cl/idtau_plot.py b/examples/clients/cp2k/nvt_cl/idtau_plot.py similarity index 100% rename from examples/clients/cp2k/nvt-cl/idtau_plot.py rename to examples/clients/cp2k/nvt_cl/idtau_plot.py diff --git a/examples/clients/cp2k/nvt-cl/in.cp2k b/examples/clients/cp2k/nvt_cl/in.cp2k similarity index 100% rename from examples/clients/cp2k/nvt-cl/in.cp2k rename to examples/clients/cp2k/nvt_cl/in.cp2k diff --git a/examples/clients/cp2k/nvt-cl/init.xyz b/examples/clients/cp2k/nvt_cl/init.xyz similarity index 100% rename from examples/clients/cp2k/nvt-cl/init.xyz rename to examples/clients/cp2k/nvt_cl/init.xyz diff --git a/examples/clients/cp2k/nvt-cl/input.xml b/examples/clients/cp2k/nvt_cl/input.xml similarity index 100% rename from examples/clients/cp2k/nvt-cl/input.xml rename to examples/clients/cp2k/nvt_cl/input.xml diff --git a/examples/clients/cp2k/nvt-classical/in.cp2k b/examples/clients/cp2k/nvt_classical/in.cp2k similarity index 100% rename from examples/clients/cp2k/nvt-classical/in.cp2k rename to examples/clients/cp2k/nvt_classical/in.cp2k diff --git a/examples/clients/cp2k/nvt-classical/init.xyz b/examples/clients/cp2k/nvt_classical/init.xyz similarity index 100% rename from examples/clients/cp2k/nvt-classical/init.xyz rename to examples/clients/cp2k/nvt_classical/init.xyz diff --git a/examples/clients/cp2k/nvt-classical/input.xml b/examples/clients/cp2k/nvt_classical/input.xml similarity index 100% rename from examples/clients/cp2k/nvt-classical/input.xml rename to examples/clients/cp2k/nvt_classical/input.xml diff --git a/examples/clients/cp2k/nvt-piglet/in.cp2k b/examples/clients/cp2k/nvt_piglet/in.cp2k similarity index 100% rename from examples/clients/cp2k/nvt-piglet/in.cp2k rename to examples/clients/cp2k/nvt_piglet/in.cp2k diff --git a/examples/clients/cp2k/nvt-piglet/init.xyz b/examples/clients/cp2k/nvt_piglet/init.xyz similarity index 100% rename from examples/clients/cp2k/nvt-piglet/init.xyz rename to examples/clients/cp2k/nvt_piglet/init.xyz diff --git a/examples/clients/cp2k/nvt-piglet/input.xml b/examples/clients/cp2k/nvt_piglet/input.xml similarity index 100% rename from examples/clients/cp2k/nvt-piglet/input.xml rename to examples/clients/cp2k/nvt_piglet/input.xml diff --git a/examples/clients/dftb/dftb-param/C-C.skf b/examples/clients/dftb/dftb_param/C-C.skf similarity index 100% rename from examples/clients/dftb/dftb-param/C-C.skf rename to examples/clients/dftb/dftb_param/C-C.skf diff --git a/examples/clients/dftb/dftb-param/C-H.skf b/examples/clients/dftb/dftb_param/C-H.skf similarity index 100% rename from examples/clients/dftb/dftb-param/C-H.skf rename to examples/clients/dftb/dftb_param/C-H.skf diff --git a/examples/clients/dftb/dftb-param/C-S.skf b/examples/clients/dftb/dftb_param/C-S.skf similarity index 100% rename from examples/clients/dftb/dftb-param/C-S.skf rename to examples/clients/dftb/dftb_param/C-S.skf diff --git a/examples/clients/dftb/dftb-param/H-C.skf b/examples/clients/dftb/dftb_param/H-C.skf similarity index 100% rename from examples/clients/dftb/dftb-param/H-C.skf rename to examples/clients/dftb/dftb_param/H-C.skf diff --git a/examples/clients/dftb/dftb-param/H-H.skf b/examples/clients/dftb/dftb_param/H-H.skf similarity index 100% rename from examples/clients/dftb/dftb-param/H-H.skf rename to examples/clients/dftb/dftb_param/H-H.skf diff --git a/examples/clients/dftb/dftb-param/H-O.skf b/examples/clients/dftb/dftb_param/H-O.skf similarity index 100% rename from examples/clients/dftb/dftb-param/H-O.skf rename to examples/clients/dftb/dftb_param/H-O.skf diff --git a/examples/clients/dftb/dftb-param/H-S.skf b/examples/clients/dftb/dftb_param/H-S.skf similarity index 100% rename from examples/clients/dftb/dftb-param/H-S.skf rename to examples/clients/dftb/dftb_param/H-S.skf diff --git a/examples/clients/dftb/dftb-param/LICENSE b/examples/clients/dftb/dftb_param/LICENSE similarity index 100% rename from examples/clients/dftb/dftb-param/LICENSE rename to examples/clients/dftb/dftb_param/LICENSE diff --git a/examples/clients/dftb/dftb-param/O-H.skf b/examples/clients/dftb/dftb_param/O-H.skf similarity index 100% rename from examples/clients/dftb/dftb-param/O-H.skf rename to examples/clients/dftb/dftb_param/O-H.skf diff --git a/examples/clients/dftb/dftb-param/O-O.skf b/examples/clients/dftb/dftb_param/O-O.skf similarity index 100% rename from examples/clients/dftb/dftb-param/O-O.skf rename to examples/clients/dftb/dftb_param/O-O.skf diff --git a/examples/clients/dftb/dftb-param/README b/examples/clients/dftb/dftb_param/README similarity index 100% rename from examples/clients/dftb/dftb-param/README rename to examples/clients/dftb/dftb_param/README diff --git a/examples/clients/dftb/dftb-param/S-C.skf b/examples/clients/dftb/dftb_param/S-C.skf similarity index 100% rename from examples/clients/dftb/dftb-param/S-C.skf rename to examples/clients/dftb/dftb_param/S-C.skf diff --git a/examples/clients/dftb/dftb-param/S-H.skf b/examples/clients/dftb/dftb_param/S-H.skf similarity index 100% rename from examples/clients/dftb/dftb-param/S-H.skf rename to examples/clients/dftb/dftb_param/S-H.skf diff --git a/examples/clients/dftb/dftb-param/S-S.skf b/examples/clients/dftb/dftb_param/S-S.skf similarity index 100% rename from examples/clients/dftb/dftb-param/S-S.skf rename to examples/clients/dftb/dftb_param/S-S.skf diff --git a/examples/clients/ffsgdml/benzene-pimd.10/benzene.xyz b/examples/clients/ffsgdml/benzene_pimd.10/benzene.xyz similarity index 100% rename from examples/clients/ffsgdml/benzene-pimd.10/benzene.xyz rename to examples/clients/ffsgdml/benzene_pimd.10/benzene.xyz diff --git a/examples/clients/ffsgdml/benzene-pimd.10/input.xml b/examples/clients/ffsgdml/benzene_pimd.10/input.xml similarity index 100% rename from examples/clients/ffsgdml/benzene-pimd.10/input.xml rename to examples/clients/ffsgdml/benzene_pimd.10/input.xml diff --git a/examples/clients/ffsgdml/benzene-scpimd.10/benzene.xyz b/examples/clients/ffsgdml/benzene_scpimd.10/benzene.xyz similarity index 100% rename from examples/clients/ffsgdml/benzene-scpimd.10/benzene.xyz rename to examples/clients/ffsgdml/benzene_scpimd.10/benzene.xyz diff --git a/examples/clients/ffsgdml/benzene-scpimd.10/input.xml b/examples/clients/ffsgdml/benzene_scpimd.10/input.xml similarity index 100% rename from examples/clients/ffsgdml/benzene-scpimd.10/input.xml rename to examples/clients/ffsgdml/benzene_scpimd.10/input.xml diff --git a/examples/clients/fhi-aims/README.md b/examples/clients/fhi_aims/README.md similarity index 100% rename from examples/clients/fhi-aims/README.md rename to examples/clients/fhi_aims/README.md diff --git a/examples/clients/fhi-aims/h2o-geop-fixatoms/control.in b/examples/clients/fhi_aims/h2o_geop_fixatoms/control.in similarity index 100% rename from examples/clients/fhi-aims/h2o-geop-fixatoms/control.in rename to examples/clients/fhi_aims/h2o_geop_fixatoms/control.in diff --git a/examples/clients/fhi-aims/h2o-geop-fixatoms/geometry.initial.in b/examples/clients/fhi_aims/h2o_geop_fixatoms/geometry.initial.in similarity index 100% rename from examples/clients/fhi-aims/h2o-geop-fixatoms/geometry.initial.in rename to examples/clients/fhi_aims/h2o_geop_fixatoms/geometry.initial.in diff --git a/examples/clients/fhi-aims/h2o-geop-fixatoms/init.xyz b/examples/clients/fhi_aims/h2o_geop_fixatoms/init.xyz similarity index 100% rename from examples/clients/fhi-aims/h2o-geop-fixatoms/init.xyz rename to examples/clients/fhi_aims/h2o_geop_fixatoms/init.xyz diff --git a/examples/clients/fhi-aims/h2o-geop-fixatoms/input.template.xml b/examples/clients/fhi_aims/h2o_geop_fixatoms/input.template.xml similarity index 100% rename from examples/clients/fhi-aims/h2o-geop-fixatoms/input.template.xml rename to examples/clients/fhi_aims/h2o_geop_fixatoms/input.template.xml diff --git a/examples/clients/fhi-aims/h2o-geop-fixatoms/run-test.sh b/examples/clients/fhi_aims/h2o_geop_fixatoms/run_test.sh similarity index 100% rename from examples/clients/fhi-aims/h2o-geop-fixatoms/run-test.sh rename to examples/clients/fhi_aims/h2o_geop_fixatoms/run_test.sh diff --git a/examples/clients/fhi-aims/h2o-npt/control.in b/examples/clients/fhi_aims/h2o_npt/control.in similarity index 100% rename from examples/clients/fhi-aims/h2o-npt/control.in rename to examples/clients/fhi_aims/h2o_npt/control.in diff --git a/examples/clients/fhi-aims/h2o-npt/geometry.in b/examples/clients/fhi_aims/h2o_npt/geometry.in similarity index 100% rename from examples/clients/fhi-aims/h2o-npt/geometry.in rename to examples/clients/fhi_aims/h2o_npt/geometry.in diff --git a/examples/clients/fhi-aims/h2o-npt/init.xyz b/examples/clients/fhi_aims/h2o_npt/init.xyz similarity index 100% rename from examples/clients/fhi-aims/h2o-npt/init.xyz rename to examples/clients/fhi_aims/h2o_npt/init.xyz diff --git a/examples/clients/fhi-aims/h2o-npt/input.xml b/examples/clients/fhi_aims/h2o_npt/input.xml similarity index 100% rename from examples/clients/fhi-aims/h2o-npt/input.xml rename to examples/clients/fhi_aims/h2o_npt/input.xml diff --git a/examples/clients/fhi-aims/zundel/control.in b/examples/clients/fhi_aims/zundel/control.in similarity index 100% rename from examples/clients/fhi-aims/zundel/control.in rename to examples/clients/fhi_aims/zundel/control.in diff --git a/examples/clients/fhi-aims/zundel/geometry.in b/examples/clients/fhi_aims/zundel/geometry.in similarity index 100% rename from examples/clients/fhi-aims/zundel/geometry.in rename to examples/clients/fhi_aims/zundel/geometry.in diff --git a/examples/clients/fhi-aims/zundel/init.xyz b/examples/clients/fhi_aims/zundel/init.xyz similarity index 100% rename from examples/clients/fhi-aims/zundel/init.xyz rename to examples/clients/fhi_aims/zundel/init.xyz diff --git a/examples/clients/fhi-aims/zundel/input.xml b/examples/clients/fhi_aims/zundel/input.xml similarity index 100% rename from examples/clients/fhi-aims/zundel/input.xml rename to examples/clients/fhi_aims/zundel/input.xml diff --git a/examples/clients/lammps/h2o-pimd.4/data.lmp b/examples/clients/lammps/h2o_pimd.4/data.lmp similarity index 100% rename from examples/clients/lammps/h2o-pimd.4/data.lmp rename to examples/clients/lammps/h2o_pimd.4/data.lmp diff --git a/examples/clients/lammps/h2o-pimd.4/in.lmp b/examples/clients/lammps/h2o_pimd.4/in.lmp similarity index 100% rename from examples/clients/lammps/h2o-pimd.4/in.lmp rename to examples/clients/lammps/h2o_pimd.4/in.lmp diff --git a/examples/clients/lammps/h2o-pimd.4/input.xml b/examples/clients/lammps/h2o_pimd.4/input.xml similarity index 100% rename from examples/clients/lammps/h2o-pimd.4/input.xml rename to examples/clients/lammps/h2o_pimd.4/input.xml diff --git a/examples/clients/lammps/h2o-pimd.4/water_216.xyz b/examples/clients/lammps/h2o_pimd.4/water_216.xyz similarity index 100% rename from examples/clients/lammps/h2o-pimd.4/water_216.xyz rename to examples/clients/lammps/h2o_pimd.4/water_216.xyz diff --git a/examples/clients/qespresso/dia-npt-classical/C.pbe-rrkjus.UPF b/examples/clients/qespresso/dia_big_npt_classical/C.pbe-rrkjus.UPF similarity index 100% rename from examples/clients/qespresso/dia-npt-classical/C.pbe-rrkjus.UPF rename to examples/clients/qespresso/dia_big_npt_classical/C.pbe-rrkjus.UPF diff --git a/examples/clients/qespresso/dia_big-npt-classical/init.xyz b/examples/clients/qespresso/dia_big_npt_classical/init.xyz similarity index 100% rename from examples/clients/qespresso/dia_big-npt-classical/init.xyz rename to examples/clients/qespresso/dia_big_npt_classical/init.xyz diff --git a/examples/clients/qespresso/dia_big-npt-classical/input.xml b/examples/clients/qespresso/dia_big_npt_classical/input.xml similarity index 100% rename from examples/clients/qespresso/dia_big-npt-classical/input.xml rename to examples/clients/qespresso/dia_big_npt_classical/input.xml diff --git a/examples/clients/qespresso/dia_big-npt-classical/pw.in b/examples/clients/qespresso/dia_big_npt_classical/pw.in similarity index 100% rename from examples/clients/qespresso/dia_big-npt-classical/pw.in rename to examples/clients/qespresso/dia_big_npt_classical/pw.in diff --git a/examples/clients/qespresso/dia-npt-pimd.4/C.pbe-rrkjus.UPF b/examples/clients/qespresso/dia_big_npt_pimd.4/C.pbe-rrkjus.UPF similarity index 100% rename from examples/clients/qespresso/dia-npt-pimd.4/C.pbe-rrkjus.UPF rename to examples/clients/qespresso/dia_big_npt_pimd.4/C.pbe-rrkjus.UPF diff --git a/examples/clients/qespresso/dia_big-npt-pimd.4/init.xyz b/examples/clients/qespresso/dia_big_npt_pimd.4/init.xyz similarity index 100% rename from examples/clients/qespresso/dia_big-npt-pimd.4/init.xyz rename to examples/clients/qespresso/dia_big_npt_pimd.4/init.xyz diff --git a/examples/clients/qespresso/dia_big-npt-pimd.4/input.xml b/examples/clients/qespresso/dia_big_npt_pimd.4/input.xml similarity index 100% rename from examples/clients/qespresso/dia_big-npt-pimd.4/input.xml rename to examples/clients/qespresso/dia_big_npt_pimd.4/input.xml diff --git a/examples/clients/qespresso/dia_big-npt-pimd.4/pw.in b/examples/clients/qespresso/dia_big_npt_pimd.4/pw.in similarity index 100% rename from examples/clients/qespresso/dia_big-npt-pimd.4/pw.in rename to examples/clients/qespresso/dia_big_npt_pimd.4/pw.in diff --git a/examples/clients/qespresso/dia_big-npt-classical/C.pbe-rrkjus.UPF b/examples/clients/qespresso/dia_npt_classical/C.pbe-rrkjus.UPF similarity index 100% rename from examples/clients/qespresso/dia_big-npt-classical/C.pbe-rrkjus.UPF rename to examples/clients/qespresso/dia_npt_classical/C.pbe-rrkjus.UPF diff --git a/examples/clients/qespresso/dia-npt-classical/init.xyz b/examples/clients/qespresso/dia_npt_classical/init.xyz similarity index 100% rename from examples/clients/qespresso/dia-npt-classical/init.xyz rename to examples/clients/qespresso/dia_npt_classical/init.xyz diff --git a/examples/clients/qespresso/dia-npt-classical/input.xml b/examples/clients/qespresso/dia_npt_classical/input.xml similarity index 100% rename from examples/clients/qespresso/dia-npt-classical/input.xml rename to examples/clients/qespresso/dia_npt_classical/input.xml diff --git a/examples/clients/qespresso/dia-npt-classical/pw.in b/examples/clients/qespresso/dia_npt_classical/pw.in similarity index 100% rename from examples/clients/qespresso/dia-npt-classical/pw.in rename to examples/clients/qespresso/dia_npt_classical/pw.in diff --git a/examples/clients/qespresso/dia_big-npt-pimd.4/C.pbe-rrkjus.UPF b/examples/clients/qespresso/dia_npt_pimd.4/C.pbe-rrkjus.UPF similarity index 100% rename from examples/clients/qespresso/dia_big-npt-pimd.4/C.pbe-rrkjus.UPF rename to examples/clients/qespresso/dia_npt_pimd.4/C.pbe-rrkjus.UPF diff --git a/examples/clients/qespresso/dia-npt-pimd.4/init.xyz b/examples/clients/qespresso/dia_npt_pimd.4/init.xyz similarity index 100% rename from examples/clients/qespresso/dia-npt-pimd.4/init.xyz rename to examples/clients/qespresso/dia_npt_pimd.4/init.xyz diff --git a/examples/clients/qespresso/dia-npt-pimd.4/input.xml b/examples/clients/qespresso/dia_npt_pimd.4/input.xml similarity index 100% rename from examples/clients/qespresso/dia-npt-pimd.4/input.xml rename to examples/clients/qespresso/dia_npt_pimd.4/input.xml diff --git a/examples/clients/qespresso/dia-npt-pimd.4/pw.in b/examples/clients/qespresso/dia_npt_pimd.4/pw.in similarity index 100% rename from examples/clients/qespresso/dia-npt-pimd.4/pw.in rename to examples/clients/qespresso/dia_npt_pimd.4/pw.in diff --git a/examples/clients/vasp/Makefile b/examples/clients/vasp/Makefile index 03f149e7c..4504d518a 100644 --- a/examples/clients/vasp/Makefile +++ b/examples/clients/vasp/Makefile @@ -18,12 +18,12 @@ define run_vasp endef h2o: - cd water-1-npt-md-vasp; $(IPI) input.xml & sleep 5; \ + cd water_1_npt_md_vasp; $(IPI) input.xml & sleep 5; \ $(call run_vasp,1) \ wait dia: - cd dia-npt-pimd-vasp; $(IPI) input.xml & sleep 5; \ + cd dia_npt_pimd_vasp; $(IPI) input.xml & sleep 5; \ $(call run_vasp,4) \ wait diff --git a/examples/clients/vasp/dia-npt-pimd-vasp/INCAR b/examples/clients/vasp/dia_npt_pimd_vasp/INCAR similarity index 100% rename from examples/clients/vasp/dia-npt-pimd-vasp/INCAR rename to examples/clients/vasp/dia_npt_pimd_vasp/INCAR diff --git a/examples/clients/vasp/dia-npt-pimd-vasp/KPOINTS b/examples/clients/vasp/dia_npt_pimd_vasp/KPOINTS similarity index 100% rename from examples/clients/vasp/dia-npt-pimd-vasp/KPOINTS rename to examples/clients/vasp/dia_npt_pimd_vasp/KPOINTS diff --git a/examples/clients/vasp/dia-npt-pimd-vasp/POSCAR b/examples/clients/vasp/dia_npt_pimd_vasp/POSCAR similarity index 100% rename from examples/clients/vasp/dia-npt-pimd-vasp/POSCAR rename to examples/clients/vasp/dia_npt_pimd_vasp/POSCAR diff --git a/examples/clients/vasp/dia-npt-pimd-vasp/POTCAR b/examples/clients/vasp/dia_npt_pimd_vasp/POTCAR similarity index 100% rename from examples/clients/vasp/dia-npt-pimd-vasp/POTCAR rename to examples/clients/vasp/dia_npt_pimd_vasp/POTCAR diff --git a/examples/clients/vasp/dia-npt-pimd-vasp/init.xyz b/examples/clients/vasp/dia_npt_pimd_vasp/init.xyz similarity index 100% rename from examples/clients/vasp/dia-npt-pimd-vasp/init.xyz rename to examples/clients/vasp/dia_npt_pimd_vasp/init.xyz diff --git a/examples/clients/vasp/dia-npt-pimd-vasp/input.xml b/examples/clients/vasp/dia_npt_pimd_vasp/input.xml similarity index 100% rename from examples/clients/vasp/dia-npt-pimd-vasp/input.xml rename to examples/clients/vasp/dia_npt_pimd_vasp/input.xml diff --git a/examples/clients/vasp/water-1-npt-md-vasp/INCAR b/examples/clients/vasp/water_1_npt_md_vasp/INCAR similarity index 100% rename from examples/clients/vasp/water-1-npt-md-vasp/INCAR rename to examples/clients/vasp/water_1_npt_md_vasp/INCAR diff --git a/examples/clients/vasp/water-1-npt-md-vasp/POSCAR b/examples/clients/vasp/water_1_npt_md_vasp/POSCAR similarity index 100% rename from examples/clients/vasp/water-1-npt-md-vasp/POSCAR rename to examples/clients/vasp/water_1_npt_md_vasp/POSCAR diff --git a/examples/clients/vasp/water-1-npt-md-vasp/POTCAR b/examples/clients/vasp/water_1_npt_md_vasp/POTCAR similarity index 100% rename from examples/clients/vasp/water-1-npt-md-vasp/POTCAR rename to examples/clients/vasp/water_1_npt_md_vasp/POTCAR diff --git a/examples/clients/vasp/water-1-npt-md-vasp/init.xyz b/examples/clients/vasp/water_1_npt_md_vasp/init.xyz similarity index 100% rename from examples/clients/vasp/water-1-npt-md-vasp/init.xyz rename to examples/clients/vasp/water_1_npt_md_vasp/init.xyz diff --git a/examples/clients/vasp/water-1-npt-md-vasp/input.xml b/examples/clients/vasp/water_1_npt_md_vasp/input.xml similarity index 100% rename from examples/clients/vasp/water-1-npt-md-vasp/input.xml rename to examples/clients/vasp/water_1_npt_md_vasp/input.xml diff --git a/examples/features/advanced_combinations/README.md b/examples/features/advanced_combinations/README.md index f7ad369bf..0b19b9c4f 100644 --- a/examples/features/advanced_combinations/README.md +++ b/examples/features/advanced_combinations/README.md @@ -1,10 +1,12 @@ -Full-fledged demos of i-PI performing actual calculations -========================================================= +Examples of advanced features +============================= -- Existing examples in alphabetical orderd: +This folder contains examples that are somewhat more complicated, requiring +either a particular setup of the drivers, or post-processing of the output. +More thoroughly-commented examples of advanced simulations can be found in the +`demos` folder: these are more minimalistic, and probably require careful study +of the reference papers to fully understand the simulation setup. - **cav_md**: Cavity molecular dynamics (CavMD) simulation of liquid water under vibrational strong coupling - **spatially_localized_rpc**: Spatially localized ring-polymer contraction +`cav_md`: Cavity molecular dynamics (CavMD) simulation of liquid water under vibrational strong coupling +`spatially_localized_rpc`: Spatially localized ring-polymer contraction -- Examples that need to be added - **COMPLETE HERE** diff --git a/examples/features/advanced_combinations/cav_md/in.lmp b/examples/features/advanced_combinations/cav_md/in.lmp deleted file mode 100644 index b975ef33f..000000000 --- a/examples/features/advanced_combinations/cav_md/in.lmp +++ /dev/null @@ -1,32 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.lmp -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi h2o-cl-cavmd 32345 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/examples/features/advanced_combinations/cav_md/README.md b/examples/features/advanced_combinations/cav_md_liquid_water/README.md similarity index 100% rename from examples/features/advanced_combinations/cav_md/README.md rename to examples/features/advanced_combinations/cav_md_liquid_water/README.md diff --git a/examples/features/advanced_combinations/cav_md/input.xml b/examples/features/advanced_combinations/cav_md_liquid_water/input.xml similarity index 98% rename from examples/features/advanced_combinations/cav_md/input.xml rename to examples/features/advanced_combinations/cav_md_liquid_water/input.xml index 5461a086c..dcd8bc1fc 100644 --- a/examples/features/advanced_combinations/cav_md/input.xml +++ b/examples/features/advanced_combinations/cav_md_liquid_water/input.xml @@ -4,11 +4,11 @@ x_centroid{angstrom} - 40000 + 4000 31415 - +
h2o-cl-cavmd
1e-3 True @@ -25,7 +25,7 @@ 300 - + diff --git a/examples/features/advanced_combinations/cav_md_liquid_water/run.sh b/examples/features/advanced_combinations/cav_md_liquid_water/run.sh new file mode 100644 index 000000000..421d0d0b3 --- /dev/null +++ b/examples/features/advanced_combinations/cav_md_liquid_water/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +driver="i-pi-driver -m qtip4pf -u -a h2o-cl-cavmd" +sleep_time=4 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing driver" +sleep ${sleep_time} + +${driver} > /dev/null & +echo "# Driver is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/advanced_combinations/cav_md/water_216_photons.xyz b/examples/features/advanced_combinations/cav_md_liquid_water/water_216_photons.xyz similarity index 100% rename from examples/features/advanced_combinations/cav_md/water_216_photons.xyz rename to examples/features/advanced_combinations/cav_md_liquid_water/water_216_photons.xyz diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/README.md b/examples/features/advanced_combinations/spatially_localized_rpc/README.md deleted file mode 100644 index e5fdbf673..000000000 --- a/examples/features/advanced_combinations/spatially_localized_rpc/README.md +++ /dev/null @@ -1,3 +0,0 @@ -Spatially localized ring-polymer contraction. -- Client code: Lammps -- Theory: Litman, et al. J. Chem. Phys. 148, 102320 (2018) https://doi.org/10.1063/1.5002537 diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/CH.airebo b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/CH.airebo similarity index 100% rename from examples/features/advanced_combinations/spatially_localized_rpc/CH.airebo rename to examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/CH.airebo diff --git a/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/README.md b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/README.md new file mode 100644 index 000000000..09ac4341a --- /dev/null +++ b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/README.md @@ -0,0 +1,7 @@ +Spatially localized ring-polymer contraction +-------------------------------------------- + +NB: requires LAMMPS as a driver code + +- Client code: Lammps +- Theory: Litman, et al. J. Chem. Phys. 148, 102320 (2018) https://doi.org/10.1063/1.5002537 diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/data.full b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/data.full similarity index 100% rename from examples/features/advanced_combinations/spatially_localized_rpc/data.full rename to examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/data.full diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/data.part b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/data.part similarity index 100% rename from examples/features/advanced_combinations/spatially_localized_rpc/data.part rename to examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/data.part diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/in.full b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/in.full similarity index 100% rename from examples/features/advanced_combinations/spatially_localized_rpc/in.full rename to examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/in.full diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/in.partbeads b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/in.partbeads similarity index 100% rename from examples/features/advanced_combinations/spatially_localized_rpc/in.partbeads rename to examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/in.partbeads diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/in.partcontr b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/in.partcontr similarity index 100% rename from examples/features/advanced_combinations/spatially_localized_rpc/in.partcontr rename to examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/in.partcontr diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/init.xyz b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/init.xyz similarity index 100% rename from examples/features/advanced_combinations/spatially_localized_rpc/init.xyz rename to examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/init.xyz diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/input.xml b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/input.xml similarity index 100% rename from examples/features/advanced_combinations/spatially_localized_rpc/input.xml rename to examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/input.xml diff --git a/examples/features/advanced_combinations/spatially_localized_rpc/test_settings.dat b/examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/test_settings.dat similarity index 100% rename from examples/features/advanced_combinations/spatially_localized_rpc/test_settings.dat rename to examples/features/advanced_combinations/spatially_localized_rpc_graphene_benzene/test_settings.dat diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz deleted file mode 120000 index bb5244c41..000000000 --- a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/data.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/data.lmp similarity index 100% rename from examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/data.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/data.lmp diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/ice_96.xyz b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/ice_96.xyz new file mode 120000 index 000000000..e14bc86be --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/ice_96.xyz @@ -0,0 +1 @@ +../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/in.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/in.lmp similarity index 100% rename from examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/in.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/in.lmp diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/input.xml similarity index 100% rename from examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/input.xml diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/run.sh b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/run.sh similarity index 100% rename from examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/run.sh rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/run.sh diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/test_settings.dat b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/test_settings.dat similarity index 100% rename from examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/test_settings.dat rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP_ice/test_settings.dat diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/.driver_info b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/.driver_info deleted file mode 100644 index a7986bc50..000000000 --- a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/.driver_info +++ /dev/null @@ -1,2 +0,0 @@ -driver harm3d -flags -o 2 diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz deleted file mode 120000 index bb5244c41..000000000 --- a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart deleted file mode 100644 index 16c88a05f..000000000 --- a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart +++ /dev/null @@ -1,652 +0,0 @@ - - - 31415 - - [ 1219142554, 3738239330, 3996473776, 1582101112, 2388568497, - 3803268988, 1914821736, 200914036, 2084252693, 4071816107, - 2211209142, 657785724, 2256748282, 1975009672, 3429362195, - 1062019115, 3111948689, 2671962716, 1711006883, 1680246487, - 69658669, 3190457283, 3198350280, 2680457720, 683417253, - 2827508589, 3271240032, 2485954035, 3263001219, 3049563054, - 454706456, 3469615058, 2038405370, 2151099450, 3833364648, - 1771411811, 3773645254, 2110036318, 1654765618, 2049738610, - 1357995389, 884878230, 2204834507, 3447771029, 4002831582, - 228291350, 2821905489, 2931577014, 3216790848, 417969732, - 2178167682, 1395992058, 3151226558, 2116116143, 1525210754, - 4283270820, 4156553821, 2874470651, 3817393, 2971294785, - 4270521475, 3591114228, 2098841015, 4096552120, 284647493, - 2935909103, 2638143749, 961196892, 2383067542, 1548324310, - 3303281238, 984482376, 3510821425, 3049877306, 2720713321, - 1282590505, 3431051856, 740914246, 4269623617, 417750039, - 3222520074, 3483911898, 4261131217, 3536652633, 175954607, - 1409944453, 2031348938, 1425273125, 2308768351, 1051498522, - 731150435, 1099609003, 2351648940, 2563283696, 3381692768, - 1453676813, 2749107729, 1011300458, 1670379610, 2420502020, - 1661730854, 4097020924, 3942812745, 2668140240, 1526973301, - 2455344331, 3780881795, 801464875, 2001904328, 2316248849, - 3965796393, 2980188143, 3604233863, 3904464398, 3542164047, - 1754551826, 4003332871, 2041563206, 2907900156, 2994674814, - 4146883171, 3584129373, 1732491499, 234491449, 2082020781, - 1168557091, 4003543332, 3854505852, 2716727376, 747741096, - 3199783565, 4170492567, 3592116656, 2680564749, 2269030783, - 3296988324, 2113580496, 383260748, 1801466452, 965869048, - 636285254, 1760580334, 3431220298, 1307586949, 2998269709, - 2750959595, 4050220636, 3759571614, 3079664933, 1907974819, - 1488619629, 685515057, 1327763498, 1501259238, 2631842663, - 1388446233, 1610926347, 1858273195, 2917113013, 1157719866, - 2545630652, 1907872513, 2707947275, 318728220, 142969309, - 501813082, 1838743195, 1812102113, 2615010054, 79662960, - 1831876303, 1962304918, 4083266318, 955379713, 3809470294, - 1423479599, 4114571898, 1113760850, 397539035, 637279186, - 3156752862, 209314321, 1722527887, 1850434456, 2004520105, - 349649894, 856281899, 1287393787, 2240012234, 4153908123, - 1096845197, 3482546492, 3830191632, 2096609475, 1454127551, - 1420837830, 551495135, 570888361, 4117279260, 3008064441, - 2696010737, 923216314, 137501283, 2407799574, 2640480892, - 2675773521, 104789374, 1740898427, 4145752132, 1829179025, - 2869219491, 2638237221, 3163509000, 3951549914, 180925060, - 1796848750, 1386004139, 3085870079, 1224295763, 2717191703, - 1595526236, 2199074901, 287132506, 3153417778, 3231740748, - 4134395979, 690432525, 1802476820, 1643454453, 3192367956, - 2275763291, 3394043694, 961429844, 3539868832, 241123119, - 2269973172, 2331840068, 2666038441, 4117922463, 1343045393, - 3885974891, 3459183042, 3541846290, 3681280805, 3213299881, - 3628206543, 1245604237, 3893406513, 3976311467, 1120600083, - 3992861119, 4258406857, 2083114617, 3611902193, 578248802, - 1305178511, 2834385672, 946824010, 2588465595, 1198768335, - 1836405829, 3776564469, 1536760295, 996185346, 328156373, - 3124834004, 2786358330, 2540141654, 443589797, 1632223183, - 3992301352, 2267458436, 3746450965, 3443125146, 2695901510, - 3952558297, 786743177, 2080008893, 744418735, 2731993468, - 1971641376, 2916248757, 428982508, 1921261899, 2261689554, - 3006323578, 564994677, 324622650, 1902011101, 1334329678, - 1260136537, 1078467229, 3100374250, 388525736, 1537567213, - 1842821046, 3725919955, 970037117, 1946992692, 3555173885, - 234193584, 2942420394, 1690344249, 1815105846, 4148927617, - 557208020, 2189415534, 1944239744, 4117570124, 686824182, - 513055648, 325718264, 3346976506, 3349463385, 2499755505, - 364435824, 1633963082, 1728079802, 1795456011, 2745729951, - 2079035189, 917813992, 206937626, 2240156764, 1093548396, - 2266512108, 715967507, 3130035490, 3317608123, 1397765222, - 1524271351, 74626799, 2079642407, 3263219793, 4015912273, - 2336042917, 321771874, 2854492554, 2873367861, 4168775237, - 2931470834, 2502151185, 3630900062, 352371360, 72446915, - 670596738, 2783262346, 3874543991, 3933343186, 2439326822, - 3742012796, 2936602208, 2610548838, 2048368974, 1447435381, - 621221699, 1599653776, 2450974291, 635192356, 2767956043, - 4105008387, 4197341607, 3469477047, 3232278655, 3756724158, - 621452384, 3468881137, 2804285769, 1079136186, 1269222524, - 2341594742, 346029094, 3116566040, 1525368172, 1440393377, - 2465847101, 2903902092, 2831330977, 1952199802, 1974616954, - 3190032327, 1505376998, 2832900813, 3867932804, 2322657758, - 4197177925, 996567995, 669692880, 4075466940, 3678478902, - 1080382761, 231826077, 3628389964, 3714293817, 3439013173, - 167436677, 2803948946, 3045662487, 2252465223, 3101417556, - 1262561498, 2315050604, 799846667, 210547891, 3244721748, - 3781950865, 2210671229, 3000962180, 884136162, 1483603873, - 4256184746, 2401174836, 3639866696, 2480010983, 3866379209, - 742910632, 3964737060, 1295546204, 2573228519, 714713210, - 3544114216, 1252288211, 1267886582, 3080074656, 2954915275, - 3988378823, 2794650057, 321040014, 2755139964, 3110017899, - 596542738, 433633448, 3015355653, 1285690256, 1611047298, - 1562077001, 3414149870, 2766929488, 3270068626, 3645346347, - 1332127822, 390456634, 2800650267, 4158781205, 307002395, - 828089309, 2144839137, 620348860, 135197570, 2844387497, - 1270924632, 1299418749, 2385766608, 851869919, 3307539976, - 2659025785, 3211188665, 3575938440, 615640341, 1665788112, - 3052379265, 3313417209, 1393488885, 1537701305, 2358353136, - 517915965, 1863533241, 4205064011, 3314575540, 1516970149, - 3909367781, 2364283839, 3130545026, 3593994076, 2168463821, - 2361426599, 1276365052, 2922100723, 2888835159, 3102083905, - 2172039061, 727451705, 3107225404, 3165862566, 2937487542, - 3930192048, 40382239, 1128139622, 2259396811, 3889098331, - 3304439593, 2164981960, 2197968276, 3823357129, 1582266598, - 2165807847, 2436915051, 627973743, 546214533, 3520617979, - 1493716577, 2610478769, 2000662794, 3830155116, 706863495, - 2368905656, 1532432318, 1689168680, 1040499806, 2612048583, - 747078727, 3616523016, 2543245519, 1126448897, 2906540328, - 1326895958, 2904633901, 1209127856, 1677901570, 284088725, - 1018291402, 2826770533, 175022389, 2293772233, 3765357002, - 1777606371, 2585385092, 1445174832, 3923087071, 338726084, - 2991303561, 335999102, 3732928470, 895148246, 3356965115, - 2889488469, 3564906467, 4112857044, 2362240339, 2455279852, - 268213396, 324501671, 2287633928, 3929556477, 4102731905, - 3063515761, 2960412302, 2400839520, 2580741907, 373366204, - 2182036278, 3318213142, 3875220266, 1336913691, 151063711, - 4204195124, 4291740698, 2912707721, 1176880605, 4081157597, - 3648505427, 3610555062, 3215883088, 1113084007, 2433381611, - 2222158796, 774973091, 828522705, 2404846384, 3353810791, - 286881892, 1085468133, 2871292449, 2019191995, 2722039314, - 1324723976, 862095643, 3332037036, 487658000, 1685361648, - 3641382960, 1140100488, 3767219800, 1060979507, 3535796731, - 1481708518, 798375384, 3818918518, 420098374, 803286583, - 2839917202, 4156975824, 813658845, 2993480974, 890993155, - 3437668354, 1688020027, 114864441, 1074657764, 1753519686, - 3920927036, 1773952849, 2354524557, 72457469, 10417155, - 2864565942, 1964297490, 2741933063, 2542336015, 1539934387, - 2610733873, 1727994328, 810950028, 1678699872, 231356089, - 290630088, 754780691, 717426097, 1374953914, 538547810, - 4281244778, 3428436464, 2247442450, 3279260767 ] - - 416 - - - - [ step, time{picosecond}, conserved, cell_h{angstrom}, cell_abcABC, - volume ] - - x_centroid{angstrom} - 1 - - -
lammps_ice
- - - - - - - - 6.33363040e-04 - 3.39882738e-08 - 1.13065072e-03 - [ 1.00000000e+00 ] - - - - - 4.13413730e+03 - - - - 4.13413730e+03 - - 8.26827460e+03 -

- [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00, - 0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00 ] -

- [ offdiagonal, xx, yy ] - - 1.03353433e+01 - [ 1 ] - - - - - [ -1.05426000e+01, -1.18121000e+01, -1.08042000e+01, -9.46578000e+00, -1.12505000e+01, - -9.49096000e+00, -1.22037000e+01, -1.14420000e+01, -1.01070000e+01, -6.48712000e+00, - -9.20624000e+00, -9.18277000e+00, -6.09367000e+00, -9.24663000e+00, -7.44746000e+00, - -6.16664000e+00, -7.43114000e+00, -9.58718000e+00, -1.02576000e+01, -1.10155000e+01, - -3.43586000e+00, -1.17029000e+01, -1.05758000e+01, -3.86325000e+00, -1.06340000e+01, - -1.18032000e+01, -1.58483000e+00, -5.23247000e+00, -9.77012000e+00, -4.13049000e+00, - -7.07659000e+00, -1.00717000e+01, -4.12767000e+00, -4.90023000e+00, -8.04921000e+00, - -3.48484000e+00, -6.07361000e+00, -4.76518000e+00, -1.15942000e+01, -4.64610000e+00, - -3.77023000e+00, -1.12625000e+01, -6.44513000e+00, -4.56536000e+00, -1.33941000e+01, - -1.09013000e+01, -3.58324000e+00, -9.18743000e+00, -9.58235000e+00, -3.98340000e+00, - -1.00233000e+01, -1.07634000e+01, -3.07553000e+00, -7.66932000e+00, -5.58960000e+00, - -4.84598000e+00, -2.65370000e+00, -4.25540000e+00, -3.67408000e+00, -3.49516000e+00, - -5.56508000e+00, -4.92660000e+00, -8.34581000e-01, -1.02395000e+01, -2.80673000e+00, - -4.37924000e+00, -8.74813000e+00, -3.21634000e+00, -3.59713000e+00, -1.14488000e+01, - -3.93240000e+00, -3.42987000e+00, -2.56487000e+00, -1.19609000e+01, -1.17676000e+01, - -3.92972000e+00, -1.12512000e+01, -1.09395000e+01, -3.01188000e+00, -1.19989000e+01, - -1.36347000e+01, 2.14351000e+00, -1.01243000e+01, -1.00088000e+01, 3.46009000e-01, - -1.06564000e+01, -1.06616000e+01, 1.99124000e+00, -9.48809000e+00, -8.16695000e+00, - -1.77009000e+00, -1.28933000e+01, -2.01450000e+00, -2.98127000e+00, -1.13788000e+01, - -2.21391000e+00, -1.54839000e+00, -1.29473000e+01, -3.43587000e-01, 1.54579000e+00, - -9.65853000e+00, -4.92625000e+00, 1.42246000e-01, -1.08806000e+01, -4.06022000e+00, - 3.11191000e+00, -1.04400000e+01, -4.10973000e+00, 2.83125000e+00, -4.99902000e+00, - -1.12838000e+01, 2.96256000e+00, -6.61166000e+00, -1.06233000e+01, 3.34961000e+00, - -4.81540000e+00, -1.30710000e+01, -1.53858000e+00, -2.54943000e+00, -9.63022000e+00, - 2.81386000e-01, -3.09925000e+00, -9.87463000e+00, -1.56808000e+00, -2.17746000e+00, - -7.77959000e+00, 1.75765000e+00, -4.80780000e+00, -2.30652000e+00, 1.45450000e+00, - -6.73235000e+00, -2.98068000e+00, 3.33081000e+00, -4.86483000e+00, -3.21501000e+00, - -2.02736000e+00, -1.94862000e+00, -4.43063000e+00, -9.13405000e-01, -2.57705000e+00, - -3.49689000e+00, -2.24867000e+00, -3.13515000e-01, -3.27014000e+00, 6.18725000e+00, - -1.28267000e+01, -1.16893000e+01, 4.51313000e+00, -1.23234000e+01, -1.13855000e+01, - 6.21640000e+00, -1.22066000e+01, -1.36393000e+01, 1.02653000e+01, -1.06365000e+01, - -9.60132000e+00, 9.12061000e+00, -1.14495000e+01, -1.03292000e+01, 9.92482000e+00, - -8.85640000e+00, -1.00870000e+01, 5.82411000e+00, -1.14210000e+01, -2.46052000e+00, - 5.95679000e+00, -1.30570000e+01, -3.21714000e+00, 5.72091000e+00, -1.20623000e+01, - -6.52202000e-01, 1.04189000e+01, -9.95450000e+00, -4.53954000e+00, 9.97546000e+00, - -1.00412000e+01, -6.44916000e+00, 8.89387000e+00, -1.02828000e+01, -3.69554000e+00, - 1.05362000e+01, -5.41444000e+00, -1.10525000e+01, 1.21049000e+01, -4.85594000e+00, - -1.03815000e+01, 9.32131000e+00, -4.13683000e+00, -1.10793000e+01, 6.77467000e+00, - -2.38747000e+00, -8.74287000e+00, 5.74689000e+00, -3.59932000e+00, -1.00446000e+01, - 7.18383000e+00, -2.96444000e+00, -7.06308000e+00, 1.07266000e+01, -5.02587000e+00, - -2.74214000e+00, 1.03471000e+01, -6.62413000e+00, -3.01453000e+00, 1.09741000e+01, - -5.01214000e+00, -9.40071000e-01, 6.19253000e+00, -2.74288000e+00, -4.10854000e+00, - 7.40158000e+00, -4.16345000e+00, -3.58703000e+00, 6.48409000e+00, -9.81442000e-01, - -4.09848000e+00, -1.08782000e+01, 2.38998000e+00, -1.14221000e+01, -1.15354000e+01, - 7.31000000e-01, -1.09104000e+01, -1.05160000e+01, 2.28115000e+00, -1.32460000e+01, - -6.92137000e+00, 4.88588000e+00, -9.86626000e+00, -8.45668000e+00, 3.85604000e+00, - -1.01070000e+01, -5.59379000e+00, 3.76880000e+00, -1.07277000e+01, -1.05470000e+01, - 2.22469000e+00, -2.84192000e+00, -1.06830000e+01, 4.19822000e-01, -3.53743000e+00, - -1.22392000e+01, 2.90864000e+00, -2.83147000e+00, -6.34298000e+00, 4.78607000e+00, - -4.85613000e+00, -6.52922000e+00, 4.95157000e+00, -6.71272000e+00, -7.77610000e+00, - 4.21530000e+00, -3.69039000e+00, -6.77801000e+00, 1.01439000e+01, -1.09104000e+01, - -6.67051000e+00, 8.63224000e+00, -1.04169000e+01, -7.85580000e+00, 1.14274000e+01, - -9.90329000e+00, -1.10521000e+01, 1.31641000e+01, -8.73778000e+00, -1.07594000e+01, - 1.47298000e+01, -8.71882000e+00, -1.07872000e+01, 1.28083000e+01, -6.92412000e+00, - -6.52847000e+00, 9.46204000e+00, -2.68387000e+00, -6.54907000e+00, 7.78445000e+00, - -3.78770000e+00, -5.00411000e+00, 1.02768000e+01, -3.35724000e+00, -1.04753000e+01, - 1.29335000e+01, -3.51482000e+00, -1.00774000e+01, 1.48318000e+01, -3.12807000e+00, - -9.20738000e+00, 1.18897000e+01, -3.08009000e+00, -2.58549000e+00, 2.18028000e+00, - -1.14743000e+01, -2.09341000e+00, 3.83823000e-01, -1.08728000e+01, -2.25384000e+00, - 1.84491000e+00, -1.33437000e+01, 1.89386000e+00, 4.25401000e+00, -9.67958000e+00, - 5.53958000e-01, 3.34254000e+00, -1.03293000e+01, 2.34072000e+00, 5.89461000e+00, - -1.03254000e+01, -2.38462000e+00, 2.83706000e+00, -2.38333000e+00, -3.89491000e+00, - 3.68762000e+00, -2.95130000e+00, -7.48250000e-01, 3.44886000e+00, -3.29336000e+00, - 1.99469000e+00, 5.04322000e+00, -4.58267000e+00, 1.82799000e+00, 4.85306000e+00, - -6.43414000e+00, 2.53068000e+00, 6.56942000e+00, -4.26873000e+00, 2.63629000e+00, - 9.33651000e+00, -1.11740000e+01, 9.72762000e-01, 1.02510000e+01, -1.10042000e+01, - 3.97311000e+00, 1.04175000e+01, -1.06333000e+01, -2.28530000e+00, 1.25242000e+01, - -1.00527000e+01, -2.31154000e+00, 1.43482000e+01, -1.09097000e+01, -4.03159000e+00, - 1.17641000e+01, -1.03383000e+01, 2.43440000e+00, 1.06226000e+01, -2.75364000e+00, - 8.51465000e-01, 1.14133000e+01, -2.74517000e+00, 2.34288000e+00, 9.86496000e+00, - -1.22322000e+00, -2.65664000e+00, 1.22630000e+01, -4.32192000e+00, -2.93205000e+00, - 1.37090000e+01, -3.53184000e+00, -1.75929000e+00, 1.23605000e+01, -5.84610000e+00, - 6.67268000e+00, 2.43836000e+00, -1.08002000e+01, 7.13788000e+00, 6.55056000e-01, - -1.02149000e+01, 5.14270000e+00, 3.08260000e+00, -1.03046000e+01, 1.07522000e+01, - 5.59034000e+00, -9.16146000e+00, 1.20644000e+01, 4.57714000e+00, -1.01129000e+01, - 9.05735000e+00, 4.94627000e+00, -9.55062000e+00, 6.84822000e+00, 2.48461000e+00, - -2.40526000e+00, 5.26233000e+00, 3.49995000e+00, -3.26458000e+00, 8.29776000e+00, - 3.81259000e+00, -2.83698000e+00, 1.12625000e+01, 5.49938000e+00, -3.81306000e+00, - 1.10093000e+01, 5.61719000e+00, -5.55616000e+00, 1.11054000e+01, 7.21175000e+00, - -3.51646000e+00, 1.12254000e+01, 1.01876000e+01, -1.14493000e+01, 1.22393000e+01, - 1.11981000e+01, -1.04837000e+01, 1.15845000e+01, 8.60055000e+00, -1.08968000e+01, - 6.60304000e+00, 1.20162000e+01, -9.44990000e+00, 6.20383000e+00, 1.39290000e+01, - -9.91294000e+00, 8.02489000e+00, 1.13047000e+01, -1.00907000e+01, 1.03878000e+01, - 1.08808000e+01, -2.19554000e+00, 1.20860000e+01, 1.14958000e+01, -2.59362000e+00, - 9.27629000e+00, 1.19324000e+01, -3.53604000e+00, 6.62699000e+00, 1.33324000e+01, - -4.70002000e+00, 5.15173000e+00, 1.21175000e+01, -4.19044000e+00, 6.81673000e+00, - 1.25499000e+01, -6.30081000e+00, -1.09893000e+01, -1.21306000e+01, 1.88241000e+00, - -1.23881000e+01, -1.14867000e+01, 3.21646000e+00, -1.09963000e+01, -1.39383000e+01, - 2.74899000e+00, -7.00549000e+00, -9.93953000e+00, 3.65982000e+00, -8.70786000e+00, - -1.04776000e+01, 2.91724000e+00, -6.12832000e+00, -1.13693000e+01, 3.72098000e+00, - -1.04165000e+01, -1.19909000e+01, 1.16637000e+01, -1.07702000e+01, -1.15673000e+01, - 1.34631000e+01, -1.13400000e+01, -1.09323000e+01, 1.07216000e+01, -7.39118000e+00, - -9.22596000e+00, 9.32843000e+00, -7.22504000e+00, -9.55363000e+00, 7.47006000e+00, - -8.48518000e+00, -1.04995000e+01, 1.03279000e+01, -6.40525000e+00, -4.99347000e+00, - 2.23215000e+00, -6.53069000e+00, -6.61938000e+00, 2.61697000e+00, -5.25480000e+00, - -3.88056000e+00, 3.04996000e+00, -1.10007000e+01, -2.96621000e+00, 4.29702000e+00, - -9.44763000e+00, -3.92316000e+00, 3.94756000e+00, -1.07594000e+01, -1.30856000e+00, - 3.54650000e+00, -6.29498000e+00, -4.28721000e+00, 1.10364000e+01, -6.43655000e+00, - -5.85575000e+00, 1.02537000e+01, -4.84266000e+00, -3.60453000e+00, 1.01865000e+01, - -1.07062000e+01, -1.89470000e+00, 9.15844000e+00, -1.08592000e+01, -2.35866000e+00, - 7.50318000e+00, -8.94144000e+00, -2.44343000e+00, 9.83133000e+00, -3.46750000e+00, - -1.33485000e+01, 3.42316000e+00, -1.97543000e+00, -1.27875000e+01, 4.20082000e+00, - -3.33572000e+00, -1.51030000e+01, 3.77074000e+00, 1.98224000e+00, -1.05930000e+01, - 4.74746000e+00, 1.92978000e+00, -1.02831000e+01, 6.75218000e+00, 3.70347000e+00, - -1.13843000e+01, 4.19286000e+00, -2.87617000e+00, -1.20299000e+01, 1.05769000e+01, - -4.48058000e+00, -1.14545000e+01, 1.01359000e+01, -2.85139000e+00, -1.37783000e+01, - 1.02402000e+01, 1.47553000e+00, -9.72690000e+00, 9.71108000e+00, -2.07029000e-01, - -1.02864000e+01, 1.02074000e+01, 1.31187000e+00, -7.88709000e+00, 1.03161000e+01, - 1.99253000e+00, -5.31295000e+00, 2.78596000e+00, 2.31677000e+00, -5.28882000e+00, - 1.29334000e+00, 1.38894000e+00, -7.00141000e+00, 3.17352000e+00, -2.53326000e+00, - -3.08183000e+00, 4.63184000e+00, -1.48948000e+00, -4.05198000e+00, 3.82765000e+00, - -1.51554000e+00, -1.52868000e+00, 3.50104000e+00, 2.33114000e+00, -4.89355000e+00, - 1.15835000e+01, 9.43183000e-01, -3.80830000e+00, 1.07871000e+01, 3.49308000e+00, - -3.98778000e+00, 1.07153000e+01, -1.77118000e+00, -2.27787000e+00, 9.76213000e+00, - -1.79506000e+00, -2.37659000e+00, 7.77619000e+00, -1.37214000e+00, -1.05188000e+00, - 1.05891000e+01, 6.26897000e+00, -1.28599000e+01, 2.35248000e+00, 7.88376000e+00, - -1.26173000e+01, 3.19670000e+00, 5.93314000e+00, -1.43722000e+01, 3.02638000e+00, - 1.06457000e+01, -1.02421000e+01, 4.15000000e+00, 1.05528000e+01, -1.00486000e+01, - 5.93810000e+00, 1.03392000e+01, -8.77924000e+00, 3.23053000e+00, 6.23760000e+00, - -1.14530000e+01, 1.13194000e+01, 4.77504000e+00, -1.11023000e+01, 9.89856000e+00, - 6.61751000e+00, -1.31031000e+01, 1.06878000e+01, 1.09485000e+01, -9.27327000e+00, - 9.40295000e+00, 9.65789000e+00, -1.03877000e+01, 1.00770000e+01, 1.03145000e+01, - -7.41106000e+00, 9.46212000e+00, 1.05815000e+01, -5.51044000e+00, 2.41844000e+00, - 1.21079000e+01, -5.21038000e+00, 3.26460000e+00, 8.99306000e+00, -4.64786000e+00, - 3.34125000e+00, 6.39798000e+00, -3.59739000e+00, 4.52854000e+00, 4.65359000e+00, - -3.76513000e+00, 3.55459000e+00, 6.19689000e+00, -3.11010000e+00, 6.42847000e+00, - 1.02133000e+01, -4.24698000e+00, 1.15508000e+01, 1.08017000e+01, -4.61980000e+00, - 1.31234000e+01, 1.16458000e+01, -3.58963000e+00, 1.07092000e+01, 5.87698000e+00, - -1.88385000e+00, 9.22329000e+00, 7.68895000e+00, -2.18808000e+00, 1.00545000e+01, - 5.61741000e+00, -1.12131000e-01, 9.14764000e+00, -1.07780000e+01, 2.04944000e+00, - 2.45627000e+00, -1.07220000e+01, 2.50220000e+00, 5.48022000e-01, -1.23133000e+01, - 2.90826000e+00, 2.86480000e+00, -6.08414000e+00, 4.52981000e+00, 4.39241000e+00, - -7.60486000e+00, 3.38559000e+00, 4.44641000e+00, -4.65681000e+00, 3.66564000e+00, - 3.67193000e+00, -1.08583000e+01, 2.81312000e+00, 1.10639000e+01, -1.08731000e+01, - 9.99326000e-01, 1.08243000e+01, -1.21861000e+01, 3.16418000e+00, 1.01306000e+01, - -5.48177000e+00, 4.75634000e+00, 9.89955000e+00, -5.54830000e+00, 4.29379000e+00, - 8.12805000e+00, -7.05025000e+00, 4.54801000e+00, 1.03726000e+01, -6.29914000e+00, - 9.54923000e+00, 2.23666000e+00, -6.21407000e+00, 9.24378000e+00, 4.22183000e-01, - -6.37533000e+00, 7.74188000e+00, 2.90386000e+00, -1.08291000e+01, 1.25346000e+01, - 3.86289000e+00, -9.24114000e+00, 1.16743000e+01, 3.13250000e+00, -1.06079000e+01, - 1.23737000e+01, 5.71981000e+00, -6.16044000e+00, 1.00229000e+01, 1.12953000e+01, - -6.72163000e+00, 9.95788000e+00, 1.27718000e+01, -6.12058000e+00, 8.11123000e+00, - 1.04447000e+01, -1.04454000e+01, 1.21672000e+01, 9.21561000e+00, -1.06409000e+01, - 1.38393000e+01, 9.81328000e+00, -9.35713000e+00, 1.11267000e+01, 1.00392000e+01, - -2.13733000e+00, 1.45888000e+00, 2.73290000e+00, -1.83011000e+00, 1.66302000e+00, - 7.28689000e-01, -1.13182000e+00, 2.56957000e+00, 3.49828000e+00, 2.18234000e+00, - 4.11560000e+00, 4.03587000e+00, 2.35047000e+00, 4.54474000e+00, 5.86000000e+00, - 3.74943000e+00, 3.39023000e+00, 3.84854000e+00, -1.32901000e+00, 2.70129000e+00, - 1.13978000e+01, -3.06827000e+00, 3.19802000e+00, 1.05529000e+01, -3.01041000e-01, - 4.08800000e+00, 1.07905000e+01, 2.63264000e+00, 5.62736000e+00, 8.88210000e+00, - 2.64455000e+00, 7.25563000e+00, 9.76610000e+00, 3.50643000e+00, 4.59491000e+00, - 1.02895000e+01, 2.08576000e+00, 9.20473000e+00, 2.50224000e+00, 2.37288000e+00, - 7.49850000e+00, 2.87634000e+00, 6.10076000e-01, 1.00364000e+01, 2.93655000e+00, - -2.03992000e+00, 1.15471000e+01, 4.36995000e+00, -3.26309000e+00, 1.05864000e+01, - 3.42580000e+00, -1.92786000e+00, 1.14725000e+01, 6.21497000e+00, 2.91786000e+00, - 9.63658000e+00, 1.15785000e+01, 2.72635000e+00, 9.74716000e+00, 1.33240000e+01, - 3.97377000e+00, 1.07941000e+01, 1.19343000e+01, -1.74627000e+00, 1.23987000e+01, - 9.56004000e+00, -2.68378000e+00, 1.07839000e+01, 1.02415000e+01, 4.77774000e-03, - 1.19839000e+01, 9.44214000e+00, 6.41951000e+00, 1.51505000e+00, 2.78718000e+00, - 6.35741000e+00, 1.76977000e+00, 9.51109000e-01, 6.10574000e+00, -8.48861000e-02, - 2.82761000e+00, 1.06927000e+01, 4.59340000e+00, 3.79720000e+00, 9.15464000e+00, - 3.57833000e+00, 3.25375000e+00, 1.02845000e+01, 6.43401000e+00, 3.56075000e+00, - 6.46530000e+00, 3.10277000e+00, 1.17966000e+01, 6.61478000e+00, 3.21677000e+00, - 1.37328000e+01, 7.91025000e+00, 3.74747000e+00, 1.10047000e+01, 1.03199000e+01, - 4.56867000e+00, 8.79898000e+00, 1.01265000e+01, 4.86108000e+00, 6.86600000e+00, - 9.95073000e+00, 6.16350000e+00, 9.59380000e+00, 1.05658000e+01, 9.94721000e+00, - 2.86521000e+00, 1.06491000e+01, 1.04016000e+01, 1.28386000e+00, 1.22887000e+01, - 1.05022000e+01, 3.16447000e+00, 6.33649000e+00, 1.22681000e+01, 5.10123000e+00, - 5.00539000e+00, 1.11990000e+01, 4.33961000e+00, 8.50530000e+00, 1.18946000e+01, - 4.44467000e+00, 1.14193000e+01, 9.35557000e+00, 1.13403000e+01, 1.10446000e+01, - 9.80944000e+00, 1.31444000e+01, 1.27370000e+01, 1.04488000e+01, 1.06210000e+01, - 7.02654000e+00, 1.30159000e+01, 1.04795000e+01, 6.79336000e+00, 1.31642000e+01, - 8.71285000e+00, 8.57155000e+00, 1.21353000e+01, 1.11163000e+01 ] - -

- [ 5.72769295e+00, 5.55551105e+00, 1.05164727e+01, -2.88066274e-01, -1.21875200e+00, - 1.84005592e+00, 2.89992787e-01, 1.07263144e+00, -2.90973801e-01, -2.12836378e+00, - 6.87049270e-01, -1.97148032e+00, -1.66324468e+00, 1.09731483e+00, -1.15957180e+00, - -6.37635722e-01, 3.61731254e-01, 5.77525763e-01, 4.76213523e+00, -3.39484580e+00, - -4.58866959e+00, 5.72303593e-01, -7.48519151e-01, -3.54528937e-01, -1.23804221e+00, - -1.31384171e-01, 4.03752901e-01, 1.03134968e+00, 3.49042383e-01, -2.33196325e+00, - -2.85390343e-01, 8.58560847e-01, 3.34643467e-01, -9.32329093e-02, -3.45641178e-01, - 3.85439181e-02, 2.97433637e-01, -3.46943148e+00, -5.43993349e-01, 1.73518919e+00, - 4.89474239e-01, 1.79621599e+00, -1.53312463e+00, 1.29477749e+00, 2.37624184e-01, - -3.24454867e+00, -5.11952880e-01, 3.28264667e+00, -4.34720715e-01, 4.22550693e-01, - 5.64154493e-01, -9.68403683e-01, 8.19475559e-01, -2.62318855e+00, 3.10483910e+00, - -5.83959743e+00, -6.61946061e+00, -5.27307013e-01, 1.25350706e+00, -5.71114920e-01, - 1.49133839e-01, 1.29177615e+00, 8.86656186e-01, 1.51963075e+00, 6.20031311e+00, - 6.94902331e-01, 6.85179367e-01, -5.48125428e-01, 1.98594484e+00, -5.77878441e-01, - 5.55153298e-01, -1.09664578e-01, -9.23864895e-01, 5.08450445e-01, 7.69772142e+00, - -2.95992125e-01, -1.11561221e+00, 3.95152808e-01, 1.29313036e+00, 7.98820472e-01, - 1.71804568e+00, 1.08360903e+00, 2.71446594e+00, 2.53833196e+00, -6.36381983e-01, - -1.26265487e+00, 7.73992895e-01, -8.75730251e-01, -4.53689224e-01, -2.14532259e-01, - 3.38616437e+00, -5.53979983e+00, -3.46975520e-01, 8.14466126e-01, 4.95296121e-01, - 8.76570937e-01, 1.00167579e-01, 1.16997029e+00, 1.01926403e+00, -3.71138348e+00, - -1.27576009e-01, -5.73727416e+00, -8.09584628e-01, -4.90521236e-01, 1.07426204e+00, - 1.05952808e+00, 2.01692748e-01, 1.14066348e+00, -2.76831632e+00, 6.07449714e+00, - -5.17907611e+00, 1.22816451e+00, 1.28183317e+00, -7.87459194e-01, -1.21086685e+00, - 1.96023450e+00, -2.74715136e-01, -8.36366380e-01, -4.16278818e+00, -2.97529621e+00, - 4.06141195e-01, 1.98037682e-01, -4.97527936e-01, -6.06622874e-01, 2.03105886e+00, - -5.68019595e-01, -2.51874526e+00, -6.58528668e+00, -2.74479572e+00, -1.03690295e-01, - -2.60690646e+00, 4.20043593e-01, 1.10813750e+00, -2.50191684e-01, -4.75039405e-01, - 1.29909347e+00, -1.51891496e+00, -2.92615748e+00, 1.73857988e-02, 4.45860664e-02, - -1.69344856e-01, 3.44271651e-01, 2.90749736e-01, -2.67686986e-01, -2.80806989e+00, - -2.26117580e+00, 1.92180365e-01, -3.61161632e-01, 4.79084999e-01, 1.11146833e-01, - 1.05971852e+00, -8.08608085e-01, 9.51821292e-02, 6.05410309e+00, -2.69121680e+00, - -5.59452508e+00, -1.87134743e+00, 9.23151211e-01, 3.97472800e-01, 9.25434840e-01, - 7.74933264e-01, 1.18714011e+00, 2.53447267e+00, -9.01429559e+00, 7.04342360e+00, - -4.28858764e-01, -1.18527655e+00, -1.71453667e-01, 1.14070890e+00, 9.49342569e-01, - -1.01515491e+00, -1.17712397e+00, -1.04059120e+00, -5.65973281e-01, -6.59881600e-01, - 2.15078474e-01, 6.52924663e-01, 2.69138353e-01, -3.61588799e-01, -9.55228881e-02, - 5.62217275e+00, 2.97209729e+00, 4.03038781e+00, -1.40409626e+00, -6.70433153e-02, - -7.71247188e-01, -2.22723920e+00, 2.87802532e-01, 8.98624936e-01, 1.04121744e+01, - 4.87441418e+00, -2.38248702e+00, 1.74443514e+00, -2.26556648e+00, -5.46139577e-01, - 9.50343982e-01, 7.17871449e-01, 6.29359542e-01, 1.64160619e+00, 2.30275024e+00, - -2.84531896e+00, 2.25355469e+00, -1.83623275e+00, 1.52056114e+00, 1.30273858e+00, - 1.18340158e+00, -6.19484392e-01, 5.50522611e+00, -1.29602480e+00, -7.48414827e+00, - 9.53254749e-01, 2.12110603e+00, 2.11916742e+00, 7.34803276e-01, 8.30953348e-01, - -1.56394357e+00, -2.47435576e+00, 5.43972237e+00, -2.19333333e+00, 1.94891727e-03, - -6.40562018e-01, 5.55144324e-01, 4.85914469e-01, 8.03466712e-01, 1.08025639e+00, - -2.65366089e+00, 3.68581969e+00, 1.05457476e+01, 1.47327657e+00, 2.04326794e+00, - 8.72480618e-01, 5.96876774e-01, -3.54699744e+00, -2.09645409e-01, -3.67836746e+00, - 3.48353627e+00, -6.20435096e+00, 1.13323707e-01, -2.49419123e-01, -7.73519236e-02, - 6.17238889e-01, 1.44671523e+00, -6.42983786e-01, 1.07656554e+00, -6.24511894e+00, - -9.88171780e-01, -9.76412022e-01, 1.79104603e+00, 6.71148285e-01, -1.91464176e+00, - 1.25559074e+00, 1.37171565e+00, 5.03630896e+00, 9.63252861e-01, 6.21437453e+00, - 3.16885751e-02, -1.59406444e+00, -3.25373060e-01, 2.38807929e+00, 6.25553868e-01, - 2.62138948e-01, 4.39045965e+00, 7.04620894e+00, -4.00786011e+00, 9.31589169e-01, - 5.36361523e-01, -1.76443865e+00, 7.79268337e-01, 2.44087890e-01, -1.15712089e+00, - 8.02187111e+00, 1.60943392e+00, -4.21001809e+00, 2.22849478e-01, -1.39607208e+00, - 1.42233998e+00, -1.73275132e+00, 2.58669564e-01, -8.16816290e-01, 4.01573975e+00, - -1.75052879e+00, -3.19839506e+00, 6.98574086e-01, 1.89524430e+00, 5.00756808e-01, - -2.40876932e-02, -4.77263464e-01, -1.43370685e+00, -5.13151106e+00, 5.55242870e+00, - -7.50982519e+00, -6.22074532e-01, -1.15595671e+00, -1.35896948e+00, 1.03877642e+00, - -1.05663312e-01, -7.45580976e-01, -1.63156029e+00, -6.73361929e+00, -1.04598864e+01, - 4.06001067e-01, 1.77079967e-01, 1.55705225e+00, 1.45971043e+00, -1.66628453e+00, - -7.31386928e-01, 9.25903945e-01, 5.36147876e+00, 1.61761919e+00, 3.59812243e-01, - -3.35057539e-01, 8.50190347e-02, 2.01244506e+00, 4.21714385e-01, 1.26351061e+00, - 3.10323594e+00, 2.45301921e+00, -6.18542544e+00, -7.28272248e-01, -5.40311539e-01, - -1.08273878e+00, 1.52174784e+00, -2.93576345e-02, -7.57980457e-01, -4.30403528e+00, - 9.34654755e-01, 5.20951017e-02, -9.92968736e-01, 3.31477485e+00, 9.59151955e-01, - 1.96945058e-01, 7.80998517e-01, -5.36376700e-01, 5.06574138e-01, 8.69325461e-01, - -5.33371437e+00, 1.52200428e-01, 1.27029238e+00, 6.74066285e-01, 2.46396232e+00, - -1.11410015e+00, 7.88098434e-01, -7.37825593e+00, -2.02198006e+00, -1.30406172e+00, - -1.56683352e+00, 6.19087744e-02, -6.02139314e-02, -1.31256655e+00, -1.77345260e+00, - -9.28693073e-01, 2.52560576e+00, 2.62565964e+00, 5.84977564e+00, -4.55067837e-01, - -1.24585235e+00, -4.32215103e-01, 2.51071449e-01, 1.20980773e+00, 1.01561673e+00, - -4.94781638e+00, -1.73507895e+00, -3.91067164e+00, -5.51397941e-01, 1.32473028e-01, - -1.02737448e+00, 1.66021725e+00, -1.95449519e-01, -7.26098964e-02, 5.83198941e+00, - -1.32825617e+00, 3.12955097e+00, -2.55314865e-01, -8.83327935e-01, -1.09995846e+00, - -1.01327116e+00, -1.54493512e+00, -1.13995234e+00, 5.53843739e-01, -1.38782780e+00, - 1.60172488e+00, 1.91206301e+00, 3.01637673e-01, 1.08598373e+00, -1.23849914e+00, - -7.96431834e-01, 4.44763322e-02, -2.46646080e+00, -1.08719392e+00, -3.94198650e+00, - -7.47926533e-01, 1.33342854e+00, -4.25600917e-01, 5.08678699e-01, 2.18168307e-01, - -1.40491438e+00, -3.60705505e+00, -8.18005945e+00, -1.96385283e+00, 2.70294055e-01, - -5.77549640e-01, 8.56605819e-01, 1.34171165e+00, 1.52048775e+00, -1.87076014e-01, - -6.81569645e+00, 3.86291622e+00, -4.23117567e+00, -1.28912181e+00, 1.46842401e-01, - 9.73589055e-01, 8.68245310e-01, -5.43284393e-01, -3.23674479e+00, 1.27507197e+00, - 9.06877440e+00, 7.86700080e+00, 1.02584255e+00, -1.13154646e-01, -2.14515907e+00, - -3.62604434e-01, -1.12954782e+00, -5.31987675e-01, 7.03434679e+00, 2.17693222e+00, - 3.84878765e+00, -5.74132193e-01, 8.86999445e-01, 4.46266615e-01, 1.91331797e+00, - -1.32043000e+00, 1.30637038e+00, -1.71603814e+00, -6.08509919e+00, -2.63117175e+00, - -7.15939334e-01, -1.19877650e+00, -1.60626289e+00, -9.19868735e-01, -9.19263522e-01, - 2.11677473e-01, 8.05375689e-01, 1.82399992e-01, 5.08823951e-01, 7.90939420e-01, - 1.60750246e+00, -1.56844541e-01, 7.74830164e-01, -6.86799364e-01, -3.08835396e-01, - -2.60873058e+00, -1.80124373e+00, -5.19209494e+00, -8.31879243e-01, 7.17384955e-01, - 1.48470267e+00, 1.57537868e+00, 1.67321918e+00, 4.40931631e-01, 6.22272427e-01, - 3.45331981e-01, 2.78700718e+00, -1.29576357e+00, 9.89004186e-01, 5.72837079e-01, - 1.14730445e+00, -2.00111597e-02, 4.74287910e-01, 1.17522389e+00, 8.72510130e-02, - 6.98442471e+00, 6.88294290e-01, -1.02514258e+00, -8.65594820e-01, 1.40354946e+00, - 1.29670198e+00, 1.75952057e+00, -7.35866173e-01, 6.67211234e-01, -2.65177618e+00, - 1.31820419e+00, -3.80680259e-01, -6.68622338e-01, -5.97118573e-01, 1.04172383e+00, - -1.99293335e+00, -2.38563690e+00, -4.47482844e+00, -2.13532761e+00, -1.61486846e+00, - -1.32318780e+00, 2.38775428e+00, -8.79307956e-01, 1.16922337e+00, -1.01261290e+00, - -6.37830207e+00, -2.93694157e+00, -7.60105418e+00, -3.37824535e-01, -7.54279137e-02, - -4.27570906e-01, -9.91995678e-01, -7.39211755e-01, -1.50608942e+00, -4.66300233e+00, - 4.02381352e-01, 1.13058706e+01, -4.13579496e-02, 6.70964153e-01, 7.61542962e-02, - -5.48842379e-01, 1.00171168e+00, -8.57959887e-01, 3.23512336e+00, 1.93544075e+00, - 7.55347103e+00, -1.01712312e+00, 1.26305851e+00, -1.70887123e+00, 1.45034400e+00, - -2.98744243e-01, 9.37670889e-01, 1.44452258e+00, -6.69326012e-01, 3.05564428e-01, - 3.59185300e-01, 3.20234895e-01, 6.18135704e-01, 8.31201742e-01, -2.33819237e+00, - 2.40466840e+00, 1.30456528e+00, -3.39511098e+00, -3.52014185e+00, 1.56408762e+00, - 6.88294275e-01, -5.92743116e-01, -9.66309733e-01, 7.34068197e-02, 2.30277768e+00, - 2.39044607e+00, -3.10471815e+00, -2.26700142e+00, -5.38379498e-01, -1.33051644e+00, - -5.71331585e-01, 1.32574063e+00, 7.44177852e-01, -1.03582774e+00, 4.33266561e+00, - -2.75174798e+00, 1.16226794e+00, -1.06022690e+00, -2.07905333e+00, -3.09872967e-01, - -2.19180274e+00, -8.93905766e-01, 8.81935878e-03, -9.95329129e+00, 9.01429463e-01, - 1.22816124e+01, -3.33508548e+00, -9.09452122e-01, -3.31396113e-01, -9.23392630e-01, - 6.02296769e-01, -8.92149297e-01, 5.95243436e+00, 2.80832795e+00, 3.42304768e+00, - 1.67918840e+00, 3.16413449e-02, 1.22330028e+00, 7.96808960e-01, -1.90249063e+00, - 3.35225423e-01, -2.83758911e-01, 7.23425043e+00, -3.40270108e+00, -7.35206825e-02, - -1.31538975e+00, 1.25569864e+00, 1.53404805e+00, 1.00381982e+00, -9.10984388e-02, - -2.24753122e+00, -2.30855865e+00, -1.84894377e-01, -6.98569197e-01, 8.65769196e-01, - -1.21824140e+00, -3.00936443e-01, 1.23864978e+00, -1.33779940e+00, 8.43714051e-01, - 8.07218287e-01, -1.50090734e+00, -1.02926080e+00, 1.43297278e-01, 1.15674344e+00, - -3.48178021e-01, 3.37853396e-01, -1.36759997e+00, -8.04210230e-01, -3.94346446e+00, - 9.65480341e-01, -1.88119454e+00, 9.89917657e-01, -3.85583366e-01, -3.27726211e-01, - -2.38069630e+00, -1.15637230e+00, -5.93738534e+00, -1.56585855e+00, 5.48161498e+00, - -1.12475489e+00, -8.11887069e-01, -1.31441213e+00, 4.34935300e-01, 6.92993736e-01, - 1.97764827e+00, 3.58626856e+00, -6.72524953e+00, -4.08301444e+00, -3.42788132e-01, - 6.64981442e-01, 1.59839197e+00, -5.96509405e-01, 1.08109023e+00, -3.64728655e-01, - 3.96147438e+00, 6.18104488e-01, 4.74969694e+00, -2.89879138e-01, 6.92517940e-01, - 5.73452237e-01, 1.14279966e+00, 5.49147570e-01, 2.99107016e-01, -4.75076817e+00, - -1.37056800e+00, 7.79446616e+00, -1.59685679e-01, -3.00727440e-01, 1.65868572e+00, - -1.58325365e-01, -1.54515621e-01, 8.79386182e-01, 1.85477754e+00, 2.55526802e+00, - 1.63249694e+00, 4.35348285e-01, -1.55433745e+00, -8.90605911e-03, 1.54046969e+00, - -8.04040257e-01, 1.13962605e+00, -4.74260818e+00, -3.34421489e+00, -2.42518308e+00, - 1.01085122e+00, -1.18996242e+00, 1.77843810e+00, 1.11738872e+00, 4.15177308e-01, - 3.09425481e-01, -1.67505098e+00, 6.11728087e+00, -7.94267026e+00, -1.18522360e+00, - -1.64767245e+00, -3.63061818e-01, 2.02278610e+00, 2.57611652e-01, -1.49138601e+00, - -1.01982072e+01, 3.46105302e-01, 1.42355890e+00, 8.88209343e-01, 1.21151824e-01, - -7.29909116e-02, 1.32489320e+00, -8.68418328e-01, -4.56641702e-02, -6.58147020e+00, - 3.52171409e+00, 4.41468393e-02, -1.72421913e+00, -9.64985283e-01, 2.23368842e+00, - 1.02802023e+00, -8.36786910e-02, -1.44148962e-01, 3.34106956e-01, -3.21710160e+00, - -2.52693304e+00, -9.41130038e-02, -9.72194733e-01, 1.54760774e+00, -2.16057351e-01, - -1.20383400e+00, -2.81702570e-01, -4.40458352e+00, 1.76478825e+00, -8.92138522e+00, - 3.21373884e+00, -1.49216555e+00, 2.82056265e+00, -6.56189242e-01, 1.74442207e+00, - 1.19989404e+00, 4.06295456e+00, 2.41065894e+00, -3.32965997e+00, 8.53179439e-01, - -4.62704530e-01, -1.23102160e-01, 1.05202080e+00, -1.73351477e-01, 1.93823733e+00, - -2.74291467e+00, -2.95849968e-01, 4.71477022e+00, -2.10503026e+00, 2.48086975e-01, - 7.32899715e-01, -5.68964809e-01, -1.05643921e+00, 1.33700776e+00, -5.63123989e+00, - -2.14705877e+00, 3.26160180e+00, 3.28486199e-01, -8.64392437e-02, 1.58232558e+00, - 2.68268873e+00, 1.79661047e-01, 1.63643130e+00, -2.47973125e+00, -2.52542249e+00, - 2.56200050e+00, 7.94078582e-01, 1.56872223e-01, 1.27383565e+00, 1.12050363e-02, - 9.58257936e-01, 8.37448572e-01, 9.52521026e+00, 8.60697275e-01, 1.36936812e+00, - 6.32850141e-01, 3.52496045e-01, -4.74715269e-01, -9.01329296e-01, 1.09229005e-02, - -1.52244228e-01, 6.22539147e-01, -3.10423265e+00, -1.40722268e+00, -3.33607461e-01, - -1.12643528e+00, -1.20196015e+00, 9.81945780e-01, -6.29229218e-01, 4.25997428e-01, - 1.03545285e+01, -3.30745464e+00, -6.24605240e+00, -1.05352198e+00, -3.45920394e-02, - 9.19742809e-01, 3.16946017e+00, -1.00822131e+00, 4.84109450e-01, -1.58112956e-01, - 4.90289654e+00, 8.50142594e+00, 1.18496488e-01, -1.34517137e+00, 8.20646668e-02, - -1.24574514e+00, 1.71642393e+00, 2.45349978e+00, -5.01390154e+00, -5.81860669e+00, - 1.59541763e+00, 1.00401974e+00, 3.22350390e-01, -1.57446855e-01, -1.58960320e+00, - 2.52332477e-01, 1.68766787e-02, -3.32313803e+00, -3.54455184e+00, -5.74351601e+00, - 7.96255888e-01, -1.87474406e+00, 2.38966110e+00, 1.06238768e+00, -4.91587218e-01, - 1.14057320e+00, -4.50099430e+00, 4.20153972e+00, -5.90241019e+00, -8.74709924e-01, - 2.57305420e+00, 8.70096274e-01, 5.31086767e-01, 1.94398719e-01, -2.11853611e-01, - -2.66798782e+00, 5.04511262e+00, 4.58772293e+00, 1.14509070e+00, 9.44481670e-01, - 2.45499218e+00, -9.20125379e-01, 3.82495556e-01, -4.16608837e-01, 2.69809881e+00, - 4.93138626e-01, 8.74131859e+00, -1.47355707e+00, 2.02127936e+00, 1.28603610e-02, - 2.74903896e-01, 1.93100353e+00, 7.67770729e-02, -5.93767156e+00, -2.39127488e+00, - -4.59688774e+00, 4.36343213e-02, 8.44595680e-01, -1.94832526e+00, -3.40468704e-02, - -1.45408102e-02, 1.97168451e+00, -5.31022497e+00, 3.03209457e+00, -2.01381371e+00, - 5.99087918e-01, 3.67999546e-02, -6.06030028e-01, -2.11961346e-01, 8.74032987e-01, - -8.32874394e-02, -7.44228048e-01, -1.71010629e+00, -3.82287930e+00, -9.81079342e-01, - -1.00340461e+00, -9.45419416e-01, -1.18578128e+00, -8.62386021e-02, 1.07497192e+00, - 1.67088610e+00, 1.49613019e+00, -3.56735157e+00, -8.09896598e-01, 8.33081781e-01, - 7.52327936e-02, -1.19505961e+00, 1.61237377e+00, 9.85320079e-01 ] -

- - [ 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, - 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, - 1.83736223e+03, 1.83736223e+03, 2.91651223e+04, 1.83736223e+03, 1.83736223e+03, - 2.91651223e+04, 1.83736223e+03, 1.83736223e+03 ] - - - [ O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H, O, H, - H, O, H, H, O, - H, H, O, H, H, - O, H, H ] - - - - [ 2.56156000e+01, 1.81114852e-15, 1.70756789e-15, 0.00000000e+00, 2.95783000e+01, - 1.70756789e-15, 0.00000000e+00, 0.00000000e+00, 2.78867000e+01 ] - - - diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.xc.pdb b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.xc.pdb deleted file mode 100644 index 5bea14c4c..000000000 --- a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.xc.pdb +++ /dev/null @@ -1,29391 +0,0 @@ -TITLE Step: 0 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.757 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.579 -6.251 -5.717 0.00 0.00 0 -ATOM 2 H 1 1 -5.009 -5.954 -5.022 0.00 0.00 0 -ATOM 3 H 1 1 -6.458 -6.055 -5.348 0.00 0.00 0 -ATOM 4 O 1 1 -3.433 -4.872 -4.859 0.00 0.00 0 -ATOM 5 H 1 1 -3.225 -4.893 -3.941 0.00 0.00 0 -ATOM 6 H 1 1 -3.263 -3.932 -5.073 0.00 0.00 0 -ATOM 7 O 1 1 -5.428 -5.829 -1.818 0.00 0.00 0 -ATOM 8 H 1 1 -6.193 -5.596 -2.044 0.00 0.00 0 -ATOM 9 H 1 1 -5.627 -6.246 -0.839 0.00 0.00 0 -ATOM 10 O 1 1 -2.769 -5.170 -2.186 0.00 0.00 0 -ATOM 11 H 1 1 -3.745 -5.330 -2.184 0.00 0.00 0 -ATOM 12 H 1 1 -2.593 -4.259 -1.844 0.00 0.00 0 -ATOM 13 O 1 1 -3.214 -2.522 -6.135 0.00 0.00 0 -ATOM 14 H 1 1 -2.459 -1.995 -5.960 0.00 0.00 0 -ATOM 15 H 1 1 -3.411 -2.416 -7.088 0.00 0.00 0 -ATOM 16 O 1 1 -5.769 -1.896 -4.862 0.00 0.00 0 -ATOM 17 H 1 1 -5.071 -2.108 -5.304 0.00 0.00 0 -ATOM 18 H 1 1 -5.696 -1.628 -4.058 0.00 0.00 0 -ATOM 19 O 1 1 -2.958 -2.564 -1.404 0.00 0.00 0 -ATOM 20 H 1 1 -2.252 -1.944 -1.850 0.00 0.00 0 -ATOM 21 H 1 1 -2.945 -2.607 -0.442 0.00 0.00 0 -ATOM 22 O 1 1 -5.419 -1.485 -2.317 0.00 0.00 0 -ATOM 23 H 1 1 -4.629 -1.702 -1.904 0.00 0.00 0 -ATOM 24 H 1 1 -6.058 -2.081 -1.815 0.00 0.00 0 -ATOM 25 O 1 1 -1.357 -6.329 -6.227 0.00 0.00 0 -ATOM 26 H 1 1 -2.080 -5.954 -5.789 0.00 0.00 0 -ATOM 27 H 1 1 -1.594 -6.350 -7.215 0.00 0.00 0 -ATOM 28 O 1 1 1.134 -5.358 -5.296 0.00 0.00 0 -ATOM 29 H 1 1 0.183 -5.639 -5.642 0.00 0.00 0 -ATOM 30 H 1 1 1.054 -5.021 -4.322 0.00 0.00 0 -ATOM 31 O 1 1 -0.937 -6.823 -1.066 0.00 0.00 0 -ATOM 32 H 1 1 -1.578 -6.021 -1.172 0.00 0.00 0 -ATOM 33 H 1 1 -0.819 -6.851 -0.182 0.00 0.00 0 -ATOM 34 O 1 1 0.818 -5.111 -2.607 0.00 0.00 0 -ATOM 35 H 1 1 0.075 -5.758 -2.149 0.00 0.00 0 -ATOM 36 H 1 1 1.647 -5.525 -2.175 0.00 0.00 0 -ATOM 37 O 1 1 1.498 -2.645 -5.971 0.00 0.00 0 -ATOM 38 H 1 1 1.568 -3.499 -5.622 0.00 0.00 0 -ATOM 39 H 1 1 1.773 -2.548 -6.917 0.00 0.00 0 -ATOM 40 O 1 1 -0.814 -1.349 -5.096 0.00 0.00 0 -ATOM 41 H 1 1 0.149 -1.640 -5.225 0.00 0.00 0 -ATOM 42 H 1 1 -0.830 -1.152 -4.117 0.00 0.00 0 -ATOM 43 O 1 1 0.930 -2.544 -1.221 0.00 0.00 0 -ATOM 44 H 1 1 0.770 -3.563 -1.577 0.00 0.00 0 -ATOM 45 H 1 1 1.763 -2.574 -1.701 0.00 0.00 0 -ATOM 46 O 1 1 -1.073 -1.031 -2.345 0.00 0.00 0 -ATOM 47 H 1 1 -0.483 -1.364 -1.850 0.00 0.00 0 -ATOM 48 H 1 1 -1.190 -0.166 -1.730 0.00 0.00 0 -ATOM 49 O 1 1 3.274 -6.788 -6.186 0.00 0.00 0 -ATOM 50 H 1 1 2.388 -6.521 -6.025 0.00 0.00 0 -ATOM 51 H 1 1 3.290 -6.459 -7.218 0.00 0.00 0 -ATOM 52 O 1 1 5.432 -5.629 -5.081 0.00 0.00 0 -ATOM 53 H 1 1 4.826 -6.059 -5.466 0.00 0.00 0 -ATOM 54 H 1 1 5.252 -4.687 -5.338 0.00 0.00 0 -ATOM 55 O 1 1 3.082 -6.044 -1.302 0.00 0.00 0 -ATOM 56 H 1 1 3.152 -6.909 -1.702 0.00 0.00 0 -ATOM 57 H 1 1 3.027 -6.383 -0.345 0.00 0.00 0 -ATOM 58 O 1 1 5.513 -5.268 -2.402 0.00 0.00 0 -ATOM 59 H 1 1 5.279 -5.314 -3.413 0.00 0.00 0 -ATOM 60 H 1 1 4.706 -5.441 -1.956 0.00 0.00 0 -ATOM 61 O 1 1 5.576 -2.865 -5.849 0.00 0.00 0 -ATOM 62 H 1 1 6.406 -2.570 -5.494 0.00 0.00 0 -ATOM 63 H 1 1 4.933 -2.189 -5.863 0.00 0.00 0 -ATOM 64 O 1 1 3.585 -1.263 -4.627 0.00 0.00 0 -ATOM 65 H 1 1 3.041 -1.905 -5.315 0.00 0.00 0 -ATOM 66 H 1 1 3.802 -1.569 -3.738 0.00 0.00 0 -ATOM 67 O 1 1 5.676 -2.660 -1.451 0.00 0.00 0 -ATOM 68 H 1 1 5.475 -3.505 -1.595 0.00 0.00 0 -ATOM 69 H 1 1 5.807 -2.652 -0.497 0.00 0.00 0 -ATOM 70 O 1 1 3.277 -1.451 -2.174 0.00 0.00 0 -ATOM 71 H 1 1 3.917 -2.203 -1.898 0.00 0.00 0 -ATOM 72 H 1 1 3.431 -0.519 -2.169 0.00 0.00 0 -ATOM 73 O 1 1 -5.756 1.265 -6.044 0.00 0.00 0 -ATOM 74 H 1 1 -6.104 0.387 -5.774 0.00 0.00 0 -ATOM 75 H 1 1 -5.565 1.207 -7.009 0.00 0.00 0 -ATOM 76 O 1 1 -3.663 2.585 -5.221 0.00 0.00 0 -ATOM 77 H 1 1 -4.475 2.041 -5.348 0.00 0.00 0 -ATOM 78 H 1 1 -2.960 1.994 -5.677 0.00 0.00 0 -ATOM 79 O 1 1 -5.581 1.177 -1.504 0.00 0.00 0 -ATOM 80 H 1 1 -5.653 0.222 -1.872 0.00 0.00 0 -ATOM 81 H 1 1 -6.477 1.539 -1.498 0.00 0.00 0 -ATOM 82 O 1 1 -3.357 2.533 -2.570 0.00 0.00 0 -ATOM 83 H 1 1 -3.455 2.620 -3.552 0.00 0.00 0 -ATOM 84 H 1 1 -4.115 2.231 -1.953 0.00 0.00 0 -ATOM 85 O 1 1 -3.587 5.368 -5.774 0.00 0.00 0 -ATOM 86 H 1 1 -3.530 4.568 -5.512 0.00 0.00 0 -ATOM 87 H 1 1 -4.157 6.047 -5.241 0.00 0.00 0 -ATOM 88 O 1 1 -5.849 6.966 -4.624 0.00 0.00 0 -ATOM 89 H 1 1 -5.694 7.795 -4.614 0.00 0.00 0 -ATOM 90 H 1 1 -5.708 6.778 -3.664 0.00 0.00 0 -ATOM 91 O 1 1 -3.455 5.007 -1.420 0.00 0.00 0 -ATOM 92 H 1 1 -3.466 4.119 -2.004 0.00 0.00 0 -ATOM 93 H 1 1 -2.648 5.438 -1.777 0.00 0.00 0 -ATOM 94 O 1 1 -5.543 6.844 -1.860 0.00 0.00 0 -ATOM 95 H 1 1 -5.333 7.849 -1.655 0.00 0.00 0 -ATOM 96 H 1 1 -4.872 6.292 -1.630 0.00 0.00 0 -ATOM 97 O 1 1 -1.368 1.154 -6.072 0.00 0.00 0 -ATOM 98 H 1 1 -1.108 0.203 -5.754 0.00 0.00 0 -ATOM 99 H 1 1 -1.193 0.976 -7.061 0.00 0.00 0 -ATOM 100 O 1 1 1.002 2.251 -5.122 0.00 0.00 0 -ATOM 101 H 1 1 0.293 1.769 -5.466 0.00 0.00 0 -ATOM 102 H 1 1 1.239 3.119 -5.464 0.00 0.00 0 -ATOM 103 O 1 1 -1.262 1.501 -1.261 0.00 0.00 0 -ATOM 104 H 1 1 -2.061 1.951 -1.562 0.00 0.00 0 -ATOM 105 H 1 1 -0.396 1.825 -1.743 0.00 0.00 0 -ATOM 106 O 1 1 1.056 2.669 -2.425 0.00 0.00 0 -ATOM 107 H 1 1 0.967 2.568 -3.405 0.00 0.00 0 -ATOM 108 H 1 1 1.339 3.476 -2.259 0.00 0.00 0 -ATOM 109 O 1 1 1.395 4.941 -5.913 0.00 0.00 0 -ATOM 110 H 1 1 0.515 5.425 -5.823 0.00 0.00 0 -ATOM 111 H 1 1 2.102 5.513 -5.627 0.00 0.00 0 -ATOM 112 O 1 1 -1.209 6.628 -5.320 0.00 0.00 0 -ATOM 113 H 1 1 -1.223 7.593 -5.773 0.00 0.00 0 -ATOM 114 H 1 1 -2.133 6.225 -5.471 0.00 0.00 0 -ATOM 115 O 1 1 1.288 5.621 -1.457 0.00 0.00 0 -ATOM 116 H 1 1 0.451 6.040 -1.453 0.00 0.00 0 -ATOM 117 H 1 1 1.240 5.220 -0.647 0.00 0.00 0 -ATOM 118 O 1 1 -1.406 6.489 -2.287 0.00 0.00 0 -ATOM 119 H 1 1 -1.552 7.254 -1.869 0.00 0.00 0 -ATOM 120 H 1 1 -0.931 6.541 -3.094 0.00 0.00 0 -ATOM 121 O 1 1 3.531 1.290 -5.715 0.00 0.00 0 -ATOM 122 H 1 1 3.777 0.347 -5.405 0.00 0.00 0 -ATOM 123 H 1 1 2.721 1.631 -5.453 0.00 0.00 0 -ATOM 124 O 1 1 5.690 2.958 -4.848 0.00 0.00 0 -ATOM 125 H 1 1 6.384 2.422 -5.352 0.00 0.00 0 -ATOM 126 H 1 1 4.793 2.617 -5.054 0.00 0.00 0 -ATOM 127 O 1 1 3.624 1.315 -1.273 0.00 0.00 0 -ATOM 128 H 1 1 2.785 1.852 -1.728 0.00 0.00 0 -ATOM 129 H 1 1 4.391 2.018 -1.501 0.00 0.00 0 -ATOM 130 O 1 1 5.960 2.910 -2.018 0.00 0.00 0 -ATOM 131 H 1 1 5.826 2.972 -2.940 0.00 0.00 0 -ATOM 132 H 1 1 5.877 3.816 -1.861 0.00 0.00 0 -ATOM 133 O 1 1 5.940 5.391 -6.059 0.00 0.00 0 -ATOM 134 H 1 1 6.477 5.926 -5.548 0.00 0.00 0 -ATOM 135 H 1 1 6.130 4.551 -5.766 0.00 0.00 0 -ATOM 136 O 1 1 3.494 6.359 -5.001 0.00 0.00 0 -ATOM 137 H 1 1 3.283 7.371 -5.246 0.00 0.00 0 -ATOM 138 H 1 1 4.247 5.982 -5.340 0.00 0.00 0 -ATOM 139 O 1 1 5.497 5.758 -1.162 0.00 0.00 0 -ATOM 140 H 1 1 6.396 6.083 -1.372 0.00 0.00 0 -ATOM 141 H 1 1 4.909 6.314 -1.871 0.00 0.00 0 -ATOM 142 O 1 1 3.507 7.055 -2.487 0.00 0.00 0 -ATOM 143 H 1 1 2.726 6.412 -2.217 0.00 0.00 0 -ATOM 144 H 1 1 3.607 6.641 -3.334 0.00 0.00 0 -ATOM 145 O 1 1 -5.815 -6.419 0.996 0.00 0.00 0 -ATOM 146 H 1 1 -6.556 -6.078 1.702 0.00 0.00 0 -ATOM 147 H 1 1 -5.819 -7.376 1.455 0.00 0.00 0 -ATOM 148 O 1 1 -3.707 -5.260 1.937 0.00 0.00 0 -ATOM 149 H 1 1 -4.608 -5.545 1.544 0.00 0.00 0 -ATOM 150 H 1 1 -3.243 -6.016 1.969 0.00 0.00 0 -ATOM 151 O 1 1 -5.512 -6.345 6.172 0.00 0.00 0 -ATOM 152 H 1 1 -5.699 -6.121 7.124 0.00 0.00 0 -ATOM 153 H 1 1 -6.001 -5.785 5.674 0.00 0.00 0 -ATOM 154 O 1 1 -3.911 -4.882 4.936 0.00 0.00 0 -ATOM 155 H 1 1 -3.823 -5.056 3.953 0.00 0.00 0 -ATOM 156 H 1 1 -4.490 -5.556 5.465 0.00 0.00 0 -ATOM 157 O 1 1 -3.390 -2.642 1.181 0.00 0.00 0 -ATOM 158 H 1 1 -3.456 -3.503 1.385 0.00 0.00 0 -ATOM 159 H 1 1 -2.781 -2.054 1.614 0.00 0.00 0 -ATOM 160 O 1 1 -5.821 -1.570 2.274 0.00 0.00 0 -ATOM 161 H 1 1 -4.999 -2.076 2.089 0.00 0.00 0 -ATOM 162 H 1 1 -5.694 -0.692 1.877 0.00 0.00 0 -ATOM 163 O 1 1 -3.331 -2.269 5.840 0.00 0.00 0 -ATOM 164 H 1 1 -3.406 -3.099 5.426 0.00 0.00 0 -ATOM 165 H 1 1 -2.563 -1.907 5.390 0.00 0.00 0 -ATOM 166 O 1 1 -5.665 -1.003 4.846 0.00 0.00 0 -ATOM 167 H 1 1 -5.746 -1.248 3.971 0.00 0.00 0 -ATOM 168 H 1 1 -4.732 -1.293 5.203 0.00 0.00 0 -ATOM 169 O 1 1 -1.835 -7.064 1.811 0.00 0.00 0 -ATOM 170 H 1 1 -1.045 -6.767 2.223 0.00 0.00 0 -ATOM 171 H 1 1 -1.765 -7.992 1.995 0.00 0.00 0 -ATOM 172 O 1 1 1.049 -5.606 2.512 0.00 0.00 0 -ATOM 173 H 1 1 1.021 -5.442 3.573 0.00 0.00 0 -ATOM 174 H 1 1 1.960 -6.024 2.219 0.00 0.00 0 -ATOM 175 O 1 1 -1.522 -6.366 5.597 0.00 0.00 0 -ATOM 176 H 1 1 -2.371 -6.061 5.364 0.00 0.00 0 -ATOM 177 H 1 1 -1.509 -7.291 5.419 0.00 0.00 0 -ATOM 178 O 1 1 0.781 -5.147 5.139 0.00 0.00 0 -ATOM 179 H 1 1 -0.110 -5.443 5.402 0.00 0.00 0 -ATOM 180 H 1 1 0.694 -4.174 5.459 0.00 0.00 0 -ATOM 181 O 1 1 1.054 -2.811 1.474 0.00 0.00 0 -ATOM 182 H 1 1 1.226 -2.799 0.684 0.00 0.00 0 -ATOM 183 H 1 1 0.735 -3.705 1.679 0.00 0.00 0 -ATOM 184 O 1 1 -1.341 -1.631 2.451 0.00 0.00 0 -ATOM 185 H 1 1 -0.788 -2.144 2.026 0.00 0.00 0 -ATOM 186 H 1 1 -0.802 -0.809 1.853 0.00 0.00 0 -ATOM 187 O 1 1 1.234 -2.590 6.130 0.00 0.00 0 -ATOM 188 H 1 1 0.499 -2.015 5.708 0.00 0.00 0 -ATOM 189 H 1 1 1.848 -2.110 5.670 0.00 0.00 0 -ATOM 190 O 1 1 -0.937 -1.205 5.166 0.00 0.00 0 -ATOM 191 H 1 1 -0.950 -1.258 4.115 0.00 0.00 0 -ATOM 192 H 1 1 -0.726 -0.557 5.604 0.00 0.00 0 -ATOM 193 O 1 1 3.317 -6.805 1.245 0.00 0.00 0 -ATOM 194 H 1 1 4.172 -6.677 1.692 0.00 0.00 0 -ATOM 195 H 1 1 3.140 -7.605 1.601 0.00 0.00 0 -ATOM 196 O 1 1 5.633 -5.420 2.196 0.00 0.00 0 -ATOM 197 H 1 1 5.584 -5.317 3.142 0.00 0.00 0 -ATOM 198 H 1 1 5.471 -4.646 1.710 0.00 0.00 0 -ATOM 199 O 1 1 3.301 -6.061 5.990 0.00 0.00 0 -ATOM 200 H 1 1 2.527 -5.875 5.238 0.00 0.00 0 -ATOM 201 H 1 1 3.502 -6.934 5.656 0.00 0.00 0 -ATOM 202 O 1 1 5.794 -4.907 4.976 0.00 0.00 0 -ATOM 203 H 1 1 5.111 -5.497 5.333 0.00 0.00 0 -ATOM 204 H 1 1 5.458 -3.922 5.007 0.00 0.00 0 -ATOM 205 O 1 1 5.599 -2.916 1.280 0.00 0.00 0 -ATOM 206 H 1 1 6.407 -2.757 1.728 0.00 0.00 0 -ATOM 207 H 1 1 4.759 -2.460 1.768 0.00 0.00 0 -ATOM 208 O 1 1 3.386 -1.904 2.396 0.00 0.00 0 -ATOM 209 H 1 1 2.463 -1.992 1.881 0.00 0.00 0 -ATOM 210 H 1 1 3.279 -1.646 3.402 0.00 0.00 0 -ATOM 211 O 1 1 5.405 -2.247 6.112 0.00 0.00 0 -ATOM 212 H 1 1 5.716 -2.445 6.945 0.00 0.00 0 -ATOM 213 H 1 1 6.163 -1.900 5.667 0.00 0.00 0 -ATOM 214 O 1 1 3.110 -0.997 4.881 0.00 0.00 0 -ATOM 215 H 1 1 4.069 -1.158 5.321 0.00 0.00 0 -ATOM 216 H 1 1 2.973 -0.059 4.841 0.00 0.00 0 -ATOM 217 O 1 1 -5.703 1.085 1.300 0.00 0.00 0 -ATOM 218 H 1 1 -5.674 1.324 0.290 0.00 0.00 0 -ATOM 219 H 1 1 -6.516 1.539 1.516 0.00 0.00 0 -ATOM 220 O 1 1 -3.220 2.397 2.324 0.00 0.00 0 -ATOM 221 H 1 1 -4.024 1.792 2.353 0.00 0.00 0 -ATOM 222 H 1 1 -2.464 1.940 1.943 0.00 0.00 0 -ATOM 223 O 1 1 -5.746 1.489 5.855 0.00 0.00 0 -ATOM 224 H 1 1 -5.754 0.529 5.728 0.00 0.00 0 -ATOM 225 H 1 1 -6.449 1.674 5.361 0.00 0.00 0 -ATOM 226 O 1 1 -2.901 2.517 5.239 0.00 0.00 0 -ATOM 227 H 1 1 -2.936 2.272 4.301 0.00 0.00 0 -ATOM 228 H 1 1 -3.731 2.407 5.489 0.00 0.00 0 -ATOM 229 O 1 1 -3.333 5.053 1.184 0.00 0.00 0 -ATOM 230 H 1 1 -3.288 4.892 0.223 0.00 0.00 0 -ATOM 231 H 1 1 -3.374 4.097 1.537 0.00 0.00 0 -ATOM 232 O 1 1 -5.731 6.633 2.044 0.00 0.00 0 -ATOM 233 H 1 1 -4.890 6.178 1.658 0.00 0.00 0 -ATOM 234 H 1 1 -5.613 6.548 3.027 0.00 0.00 0 -ATOM 235 O 1 1 -3.260 5.304 5.977 0.00 0.00 0 -ATOM 236 H 1 1 -3.557 5.269 6.759 0.00 0.00 0 -ATOM 237 H 1 1 -3.239 4.292 5.527 0.00 0.00 0 -ATOM 238 O 1 1 -5.527 6.439 4.877 0.00 0.00 0 -ATOM 239 H 1 1 -5.631 7.323 5.193 0.00 0.00 0 -ATOM 240 H 1 1 -4.952 5.888 5.313 0.00 0.00 0 -ATOM 241 O 1 1 -1.131 0.772 1.446 0.00 0.00 0 -ATOM 242 H 1 1 -0.968 0.880 0.386 0.00 0.00 0 -ATOM 243 H 1 1 -0.599 1.360 1.851 0.00 0.00 0 -ATOM 244 O 1 1 1.155 2.178 2.136 0.00 0.00 0 -ATOM 245 H 1 1 1.244 2.405 3.101 0.00 0.00 0 -ATOM 246 H 1 1 1.984 1.794 2.037 0.00 0.00 0 -ATOM 247 O 1 1 -0.703 1.429 6.031 0.00 0.00 0 -ATOM 248 H 1 1 -1.624 1.692 5.584 0.00 0.00 0 -ATOM 249 H 1 1 -0.159 2.163 5.710 0.00 0.00 0 -ATOM 250 O 1 1 1.393 2.978 4.700 0.00 0.00 0 -ATOM 251 H 1 1 1.399 3.840 5.168 0.00 0.00 0 -ATOM 252 H 1 1 1.856 2.432 5.445 0.00 0.00 0 -ATOM 253 O 1 1 1.104 4.871 1.324 0.00 0.00 0 -ATOM 254 H 1 1 1.256 3.968 1.522 0.00 0.00 0 -ATOM 255 H 1 1 0.323 5.311 1.554 0.00 0.00 0 -ATOM 256 O 1 1 -1.079 6.110 2.312 0.00 0.00 0 -ATOM 257 H 1 1 -1.727 5.602 1.813 0.00 0.00 0 -ATOM 258 H 1 1 -1.020 6.071 3.289 0.00 0.00 0 -ATOM 259 O 1 1 1.544 5.099 6.127 0.00 0.00 0 -ATOM 260 H 1 1 1.443 5.158 7.051 0.00 0.00 0 -ATOM 261 H 1 1 2.103 5.712 6.315 0.00 0.00 0 -ATOM 262 O 1 1 -0.924 6.561 5.059 0.00 0.00 0 -ATOM 263 H 1 1 -1.420 5.707 5.420 0.00 0.00 0 -ATOM 264 H 1 1 0.003 6.342 4.997 0.00 0.00 0 -ATOM 265 O 1 1 3.397 0.802 1.475 0.00 0.00 0 -ATOM 266 H 1 1 3.364 0.937 0.503 0.00 0.00 0 -ATOM 267 H 1 1 3.231 -0.045 1.496 0.00 0.00 0 -ATOM 268 O 1 1 5.658 2.431 2.009 0.00 0.00 0 -ATOM 269 H 1 1 4.844 1.894 1.722 0.00 0.00 0 -ATOM 270 H 1 1 5.442 3.405 1.884 0.00 0.00 0 -ATOM 271 O 1 1 3.421 1.642 6.242 0.00 0.00 0 -ATOM 272 H 1 1 3.500 1.702 7.267 0.00 0.00 0 -ATOM 273 H 1 1 4.186 1.983 5.823 0.00 0.00 0 -ATOM 274 O 1 1 5.461 2.418 4.656 0.00 0.00 0 -ATOM 275 H 1 1 5.359 2.572 3.633 0.00 0.00 0 -ATOM 276 H 1 1 5.266 3.262 5.077 0.00 0.00 0 -ATOM 277 O 1 1 5.591 5.264 1.516 0.00 0.00 0 -ATOM 278 H 1 1 5.635 5.504 0.679 0.00 0.00 0 -ATOM 279 H 1 1 6.503 5.558 1.675 0.00 0.00 0 -ATOM 280 O 1 1 3.353 6.492 2.699 0.00 0.00 0 -ATOM 281 H 1 1 2.649 5.926 2.296 0.00 0.00 0 -ATOM 282 H 1 1 4.501 6.294 2.352 0.00 0.00 0 -ATOM 283 O 1 1 6.043 4.951 6.001 0.00 0.00 0 -ATOM 284 H 1 1 5.845 5.191 6.956 0.00 0.00 0 -ATOM 285 H 1 1 6.740 5.529 5.620 0.00 0.00 0 -ATOM 286 O 1 1 3.718 6.888 5.546 0.00 0.00 0 -ATOM 287 H 1 1 3.595 6.966 4.611 0.00 0.00 0 -ATOM 288 H 1 1 4.536 6.422 5.882 0.00 0.00 0 -END -TITLE Step: 10 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.751 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.570 -6.240 -5.696 0.00 0.00 0 -ATOM 2 H 1 1 -4.992 -5.956 -4.975 0.00 0.00 0 -ATOM 3 H 1 1 -6.463 -6.013 -5.365 0.00 0.00 0 -ATOM 4 O 1 1 -3.436 -4.871 -4.862 0.00 0.00 0 -ATOM 5 H 1 1 -3.253 -4.861 -3.932 0.00 0.00 0 -ATOM 6 H 1 1 -3.287 -3.925 -5.078 0.00 0.00 0 -ATOM 7 O 1 1 -5.409 -5.842 -1.818 0.00 0.00 0 -ATOM 8 H 1 1 -6.363 -5.551 -2.110 0.00 0.00 0 -ATOM 9 H 1 1 -5.646 -6.191 -0.884 0.00 0.00 0 -ATOM 10 O 1 1 -2.766 -5.168 -2.190 0.00 0.00 0 -ATOM 11 H 1 1 -3.748 -5.299 -2.144 0.00 0.00 0 -ATOM 12 H 1 1 -2.627 -4.265 -1.847 0.00 0.00 0 -ATOM 13 O 1 1 -3.215 -2.527 -6.133 0.00 0.00 0 -ATOM 14 H 1 1 -2.393 -1.987 -5.910 0.00 0.00 0 -ATOM 15 H 1 1 -3.432 -2.382 -7.074 0.00 0.00 0 -ATOM 16 O 1 1 -5.789 -1.899 -4.866 0.00 0.00 0 -ATOM 17 H 1 1 -4.928 -2.124 -5.327 0.00 0.00 0 -ATOM 18 H 1 1 -5.663 -1.558 -3.933 0.00 0.00 0 -ATOM 19 O 1 1 -2.952 -2.574 -1.420 0.00 0.00 0 -ATOM 20 H 1 1 -2.288 -1.932 -1.834 0.00 0.00 0 -ATOM 21 H 1 1 -2.937 -2.547 -0.414 0.00 0.00 0 -ATOM 22 O 1 1 -5.419 -1.472 -2.311 0.00 0.00 0 -ATOM 23 H 1 1 -4.575 -1.743 -1.836 0.00 0.00 0 -ATOM 24 H 1 1 -6.061 -2.041 -1.850 0.00 0.00 0 -ATOM 25 O 1 1 -1.356 -6.332 -6.213 0.00 0.00 0 -ATOM 26 H 1 1 -2.139 -5.956 -5.758 0.00 0.00 0 -ATOM 27 H 1 1 -1.541 -6.313 -7.126 0.00 0.00 0 -ATOM 28 O 1 1 1.132 -5.353 -5.289 0.00 0.00 0 -ATOM 29 H 1 1 0.220 -5.661 -5.587 0.00 0.00 0 -ATOM 30 H 1 1 1.005 -5.073 -4.365 0.00 0.00 0 -ATOM 31 O 1 1 -0.930 -6.829 -1.072 0.00 0.00 0 -ATOM 32 H 1 1 -1.533 -6.057 -1.156 0.00 0.00 0 -ATOM 33 H 1 1 -0.823 -6.823 -0.082 0.00 0.00 0 -ATOM 34 O 1 1 0.808 -5.115 -2.611 0.00 0.00 0 -ATOM 35 H 1 1 0.118 -5.722 -2.166 0.00 0.00 0 -ATOM 36 H 1 1 1.643 -5.486 -2.165 0.00 0.00 0 -ATOM 37 O 1 1 1.496 -2.626 -5.977 0.00 0.00 0 -ATOM 38 H 1 1 1.597 -3.532 -5.662 0.00 0.00 0 -ATOM 39 H 1 1 1.699 -2.532 -6.919 0.00 0.00 0 -ATOM 40 O 1 1 -0.813 -1.355 -5.098 0.00 0.00 0 -ATOM 41 H 1 1 0.117 -1.643 -5.236 0.00 0.00 0 -ATOM 42 H 1 1 -0.856 -1.110 -4.148 0.00 0.00 0 -ATOM 43 O 1 1 0.927 -2.567 -1.228 0.00 0.00 0 -ATOM 44 H 1 1 0.766 -3.540 -1.538 0.00 0.00 0 -ATOM 45 H 1 1 1.792 -2.535 -1.710 0.00 0.00 0 -ATOM 46 O 1 1 -1.080 -1.026 -2.350 0.00 0.00 0 -ATOM 47 H 1 1 -0.334 -1.446 -1.769 0.00 0.00 0 -ATOM 48 H 1 1 -1.188 -0.206 -1.803 0.00 0.00 0 -ATOM 49 O 1 1 3.271 -6.793 -6.189 0.00 0.00 0 -ATOM 50 H 1 1 2.355 -6.477 -6.004 0.00 0.00 0 -ATOM 51 H 1 1 3.321 -6.493 -7.145 0.00 0.00 0 -ATOM 52 O 1 1 5.450 -5.626 -5.083 0.00 0.00 0 -ATOM 53 H 1 1 4.638 -6.118 -5.533 0.00 0.00 0 -ATOM 54 H 1 1 5.285 -4.688 -5.318 0.00 0.00 0 -ATOM 55 O 1 1 3.085 -6.061 -1.290 0.00 0.00 0 -ATOM 56 H 1 1 3.158 -6.959 -1.712 0.00 0.00 0 -ATOM 57 H 1 1 3.075 -6.344 -0.380 0.00 0.00 0 -ATOM 58 O 1 1 5.513 -5.268 -2.406 0.00 0.00 0 -ATOM 59 H 1 1 5.272 -5.315 -3.349 0.00 0.00 0 -ATOM 60 H 1 1 4.673 -5.470 -1.957 0.00 0.00 0 -ATOM 61 O 1 1 5.581 -2.862 -5.843 0.00 0.00 0 -ATOM 62 H 1 1 6.411 -2.534 -5.473 0.00 0.00 0 -ATOM 63 H 1 1 4.882 -2.164 -5.806 0.00 0.00 0 -ATOM 64 O 1 1 3.604 -1.256 -4.639 0.00 0.00 0 -ATOM 65 H 1 1 3.114 -1.923 -5.224 0.00 0.00 0 -ATOM 66 H 1 1 3.796 -1.567 -3.716 0.00 0.00 0 -ATOM 67 O 1 1 5.679 -2.652 -1.454 0.00 0.00 0 -ATOM 68 H 1 1 5.537 -3.644 -1.566 0.00 0.00 0 -ATOM 69 H 1 1 5.832 -2.632 -0.496 0.00 0.00 0 -ATOM 70 O 1 1 3.284 -1.460 -2.185 0.00 0.00 0 -ATOM 71 H 1 1 3.962 -2.055 -1.833 0.00 0.00 0 -ATOM 72 H 1 1 3.493 -0.488 -2.184 0.00 0.00 0 -ATOM 73 O 1 1 -5.761 1.272 -6.046 0.00 0.00 0 -ATOM 74 H 1 1 -6.078 0.394 -5.769 0.00 0.00 0 -ATOM 75 H 1 1 -5.568 1.235 -6.981 0.00 0.00 0 -ATOM 76 O 1 1 -3.663 2.590 -5.201 0.00 0.00 0 -ATOM 77 H 1 1 -4.455 2.096 -5.332 0.00 0.00 0 -ATOM 78 H 1 1 -2.977 1.940 -5.650 0.00 0.00 0 -ATOM 79 O 1 1 -5.585 1.183 -1.514 0.00 0.00 0 -ATOM 80 H 1 1 -5.652 0.261 -1.863 0.00 0.00 0 -ATOM 81 H 1 1 -6.465 1.592 -1.545 0.00 0.00 0 -ATOM 82 O 1 1 -3.356 2.524 -2.565 0.00 0.00 0 -ATOM 83 H 1 1 -3.515 2.645 -3.530 0.00 0.00 0 -ATOM 84 H 1 1 -4.166 2.258 -1.991 0.00 0.00 0 -ATOM 85 O 1 1 -3.577 5.383 -5.762 0.00 0.00 0 -ATOM 86 H 1 1 -3.553 4.387 -5.453 0.00 0.00 0 -ATOM 87 H 1 1 -4.077 5.991 -5.253 0.00 0.00 0 -ATOM 88 O 1 1 -5.840 6.969 -4.626 0.00 0.00 0 -ATOM 89 H 1 1 -5.647 7.961 -4.690 0.00 0.00 0 -ATOM 90 H 1 1 -5.692 6.788 -3.701 0.00 0.00 0 -ATOM 91 O 1 1 -3.441 5.006 -1.430 0.00 0.00 0 -ATOM 92 H 1 1 -3.444 4.132 -1.920 0.00 0.00 0 -ATOM 93 H 1 1 -2.684 5.455 -1.811 0.00 0.00 0 -ATOM 94 O 1 1 -5.540 6.849 -1.866 0.00 0.00 0 -ATOM 95 H 1 1 -5.310 7.820 -1.657 0.00 0.00 0 -ATOM 96 H 1 1 -4.790 6.237 -1.636 0.00 0.00 0 -ATOM 97 O 1 1 -1.376 1.159 -6.085 0.00 0.00 0 -ATOM 98 H 1 1 -1.151 0.218 -5.794 0.00 0.00 0 -ATOM 99 H 1 1 -1.172 0.999 -7.049 0.00 0.00 0 -ATOM 100 O 1 1 1.004 2.238 -5.132 0.00 0.00 0 -ATOM 101 H 1 1 0.227 1.777 -5.470 0.00 0.00 0 -ATOM 102 H 1 1 1.245 3.094 -5.518 0.00 0.00 0 -ATOM 103 O 1 1 -1.256 1.508 -1.256 0.00 0.00 0 -ATOM 104 H 1 1 -2.053 1.962 -1.601 0.00 0.00 0 -ATOM 105 H 1 1 -0.408 1.846 -1.694 0.00 0.00 0 -ATOM 106 O 1 1 1.059 2.666 -2.437 0.00 0.00 0 -ATOM 107 H 1 1 0.950 2.558 -3.425 0.00 0.00 0 -ATOM 108 H 1 1 1.408 3.578 -2.283 0.00 0.00 0 -ATOM 109 O 1 1 1.383 4.942 -5.912 0.00 0.00 0 -ATOM 110 H 1 1 0.541 5.497 -5.778 0.00 0.00 0 -ATOM 111 H 1 1 2.114 5.548 -5.623 0.00 0.00 0 -ATOM 112 O 1 1 -1.207 6.633 -5.331 0.00 0.00 0 -ATOM 113 H 1 1 -1.225 7.562 -5.719 0.00 0.00 0 -ATOM 114 H 1 1 -2.041 6.210 -5.454 0.00 0.00 0 -ATOM 115 O 1 1 1.276 5.617 -1.464 0.00 0.00 0 -ATOM 116 H 1 1 0.392 6.046 -1.458 0.00 0.00 0 -ATOM 117 H 1 1 1.202 5.150 -0.600 0.00 0.00 0 -ATOM 118 O 1 1 -1.401 6.484 -2.276 0.00 0.00 0 -ATOM 119 H 1 1 -1.558 7.350 -1.849 0.00 0.00 0 -ATOM 120 H 1 1 -0.919 6.598 -3.095 0.00 0.00 0 -ATOM 121 O 1 1 3.530 1.286 -5.722 0.00 0.00 0 -ATOM 122 H 1 1 3.707 0.379 -5.420 0.00 0.00 0 -ATOM 123 H 1 1 2.681 1.605 -5.413 0.00 0.00 0 -ATOM 124 O 1 1 5.702 2.954 -4.841 0.00 0.00 0 -ATOM 125 H 1 1 6.337 2.404 -5.357 0.00 0.00 0 -ATOM 126 H 1 1 4.801 2.566 -5.096 0.00 0.00 0 -ATOM 127 O 1 1 3.624 1.320 -1.273 0.00 0.00 0 -ATOM 128 H 1 1 2.903 1.801 -1.653 0.00 0.00 0 -ATOM 129 H 1 1 4.322 1.937 -1.481 0.00 0.00 0 -ATOM 130 O 1 1 5.952 2.908 -2.023 0.00 0.00 0 -ATOM 131 H 1 1 5.813 2.991 -2.997 0.00 0.00 0 -ATOM 132 H 1 1 5.889 3.862 -1.874 0.00 0.00 0 -ATOM 133 O 1 1 5.930 5.381 -6.063 0.00 0.00 0 -ATOM 134 H 1 1 6.535 5.943 -5.489 0.00 0.00 0 -ATOM 135 H 1 1 6.188 4.520 -5.730 0.00 0.00 0 -ATOM 136 O 1 1 3.476 6.368 -5.005 0.00 0.00 0 -ATOM 137 H 1 1 3.300 7.319 -5.236 0.00 0.00 0 -ATOM 138 H 1 1 4.315 5.984 -5.465 0.00 0.00 0 -ATOM 139 O 1 1 5.499 5.777 -1.151 0.00 0.00 0 -ATOM 140 H 1 1 6.401 6.086 -1.428 0.00 0.00 0 -ATOM 141 H 1 1 4.934 6.257 -1.809 0.00 0.00 0 -ATOM 142 O 1 1 3.516 7.056 -2.475 0.00 0.00 0 -ATOM 143 H 1 1 2.744 6.485 -2.205 0.00 0.00 0 -ATOM 144 H 1 1 3.662 6.616 -3.345 0.00 0.00 0 -ATOM 145 O 1 1 -5.821 -6.436 0.996 0.00 0.00 0 -ATOM 146 H 1 1 -6.548 -6.110 1.585 0.00 0.00 0 -ATOM 147 H 1 1 -5.835 -7.354 1.417 0.00 0.00 0 -ATOM 148 O 1 1 -3.710 -5.253 1.938 0.00 0.00 0 -ATOM 149 H 1 1 -4.555 -5.515 1.536 0.00 0.00 0 -ATOM 150 H 1 1 -3.158 -6.112 1.945 0.00 0.00 0 -ATOM 151 O 1 1 -5.516 -6.353 6.164 0.00 0.00 0 -ATOM 152 H 1 1 -5.712 -6.120 7.139 0.00 0.00 0 -ATOM 153 H 1 1 -6.038 -5.669 5.667 0.00 0.00 0 -ATOM 154 O 1 1 -3.909 -4.880 4.939 0.00 0.00 0 -ATOM 155 H 1 1 -3.880 -5.033 4.000 0.00 0.00 0 -ATOM 156 H 1 1 -4.452 -5.545 5.447 0.00 0.00 0 -ATOM 157 O 1 1 -3.390 -2.635 1.188 0.00 0.00 0 -ATOM 158 H 1 1 -3.412 -3.624 1.413 0.00 0.00 0 -ATOM 159 H 1 1 -2.718 -2.062 1.699 0.00 0.00 0 -ATOM 160 O 1 1 -5.818 -1.569 2.268 0.00 0.00 0 -ATOM 161 H 1 1 -4.980 -2.057 2.053 0.00 0.00 0 -ATOM 162 H 1 1 -5.705 -0.671 1.821 0.00 0.00 0 -ATOM 163 O 1 1 -3.338 -2.276 5.834 0.00 0.00 0 -ATOM 164 H 1 1 -3.451 -3.185 5.488 0.00 0.00 0 -ATOM 165 H 1 1 -2.570 -1.880 5.373 0.00 0.00 0 -ATOM 166 O 1 1 -5.674 -1.007 4.839 0.00 0.00 0 -ATOM 167 H 1 1 -5.759 -1.268 3.885 0.00 0.00 0 -ATOM 168 H 1 1 -4.808 -1.309 5.124 0.00 0.00 0 -ATOM 169 O 1 1 -1.844 -7.060 1.832 0.00 0.00 0 -ATOM 170 H 1 1 -1.031 -6.742 2.231 0.00 0.00 0 -ATOM 171 H 1 1 -1.766 -8.005 1.977 0.00 0.00 0 -ATOM 172 O 1 1 1.058 -5.604 2.527 0.00 0.00 0 -ATOM 173 H 1 1 1.003 -5.420 3.476 0.00 0.00 0 -ATOM 174 H 1 1 1.931 -5.999 2.273 0.00 0.00 0 -ATOM 175 O 1 1 -1.517 -6.366 5.597 0.00 0.00 0 -ATOM 176 H 1 1 -2.396 -6.043 5.368 0.00 0.00 0 -ATOM 177 H 1 1 -1.485 -7.377 5.479 0.00 0.00 0 -ATOM 178 O 1 1 0.785 -5.150 5.130 0.00 0.00 0 -ATOM 179 H 1 1 -0.084 -5.444 5.401 0.00 0.00 0 -ATOM 180 H 1 1 0.689 -4.233 5.526 0.00 0.00 0 -ATOM 181 O 1 1 1.057 -2.816 1.484 0.00 0.00 0 -ATOM 182 H 1 1 1.239 -2.839 0.443 0.00 0.00 0 -ATOM 183 H 1 1 0.787 -3.700 1.655 0.00 0.00 0 -ATOM 184 O 1 1 -1.333 -1.627 2.451 0.00 0.00 0 -ATOM 185 H 1 1 -0.745 -2.292 1.979 0.00 0.00 0 -ATOM 186 H 1 1 -0.947 -0.881 1.928 0.00 0.00 0 -ATOM 187 O 1 1 1.209 -2.587 6.147 0.00 0.00 0 -ATOM 188 H 1 1 0.422 -2.077 5.735 0.00 0.00 0 -ATOM 189 H 1 1 1.889 -2.066 5.624 0.00 0.00 0 -ATOM 190 O 1 1 -0.932 -1.216 5.160 0.00 0.00 0 -ATOM 191 H 1 1 -0.896 -1.219 4.192 0.00 0.00 0 -ATOM 192 H 1 1 -0.643 -0.380 5.695 0.00 0.00 0 -ATOM 193 O 1 1 3.321 -6.786 1.236 0.00 0.00 0 -ATOM 194 H 1 1 4.174 -6.693 1.705 0.00 0.00 0 -ATOM 195 H 1 1 3.160 -7.668 1.631 0.00 0.00 0 -ATOM 196 O 1 1 5.630 -5.429 2.193 0.00 0.00 0 -ATOM 197 H 1 1 5.568 -5.259 3.133 0.00 0.00 0 -ATOM 198 H 1 1 5.457 -4.567 1.669 0.00 0.00 0 -ATOM 199 O 1 1 3.299 -6.059 5.978 0.00 0.00 0 -ATOM 200 H 1 1 2.549 -5.865 5.360 0.00 0.00 0 -ATOM 201 H 1 1 3.501 -6.948 5.637 0.00 0.00 0 -ATOM 202 O 1 1 5.791 -4.914 4.974 0.00 0.00 0 -ATOM 203 H 1 1 5.054 -5.437 5.338 0.00 0.00 0 -ATOM 204 H 1 1 5.456 -4.040 4.988 0.00 0.00 0 -ATOM 205 O 1 1 5.582 -2.920 1.289 0.00 0.00 0 -ATOM 206 H 1 1 6.414 -2.736 1.726 0.00 0.00 0 -ATOM 207 H 1 1 4.825 -2.460 1.812 0.00 0.00 0 -ATOM 208 O 1 1 3.392 -1.915 2.388 0.00 0.00 0 -ATOM 209 H 1 1 2.498 -1.994 1.994 0.00 0.00 0 -ATOM 210 H 1 1 3.246 -1.626 3.338 0.00 0.00 0 -ATOM 211 O 1 1 5.410 -2.244 6.115 0.00 0.00 0 -ATOM 212 H 1 1 5.733 -2.446 7.013 0.00 0.00 0 -ATOM 213 H 1 1 6.208 -1.879 5.679 0.00 0.00 0 -ATOM 214 O 1 1 3.106 -1.003 4.894 0.00 0.00 0 -ATOM 215 H 1 1 3.987 -1.154 5.341 0.00 0.00 0 -ATOM 216 H 1 1 2.986 -0.046 4.880 0.00 0.00 0 -ATOM 217 O 1 1 -5.699 1.090 1.298 0.00 0.00 0 -ATOM 218 H 1 1 -5.655 1.260 0.343 0.00 0.00 0 -ATOM 219 H 1 1 -6.506 1.540 1.568 0.00 0.00 0 -ATOM 220 O 1 1 -3.230 2.392 2.320 0.00 0.00 0 -ATOM 221 H 1 1 -3.965 1.774 2.380 0.00 0.00 0 -ATOM 222 H 1 1 -2.446 1.927 1.940 0.00 0.00 0 -ATOM 223 O 1 1 -5.740 1.495 5.843 0.00 0.00 0 -ATOM 224 H 1 1 -5.790 0.490 5.691 0.00 0.00 0 -ATOM 225 H 1 1 -6.494 1.725 5.243 0.00 0.00 0 -ATOM 226 O 1 1 -2.911 2.520 5.235 0.00 0.00 0 -ATOM 227 H 1 1 -2.921 2.293 4.288 0.00 0.00 0 -ATOM 228 H 1 1 -3.829 2.350 5.521 0.00 0.00 0 -ATOM 229 O 1 1 -3.346 5.054 1.188 0.00 0.00 0 -ATOM 230 H 1 1 -3.352 4.866 0.253 0.00 0.00 0 -ATOM 231 H 1 1 -3.349 4.134 1.519 0.00 0.00 0 -ATOM 232 O 1 1 -5.727 6.626 2.039 0.00 0.00 0 -ATOM 233 H 1 1 -4.925 6.164 1.724 0.00 0.00 0 -ATOM 234 H 1 1 -5.615 6.512 3.012 0.00 0.00 0 -ATOM 235 O 1 1 -3.266 5.302 5.945 0.00 0.00 0 -ATOM 236 H 1 1 -3.502 5.209 6.974 0.00 0.00 0 -ATOM 237 H 1 1 -3.250 4.422 5.616 0.00 0.00 0 -ATOM 238 O 1 1 -5.525 6.443 4.864 0.00 0.00 0 -ATOM 239 H 1 1 -5.576 7.334 5.225 0.00 0.00 0 -ATOM 240 H 1 1 -4.870 5.889 5.407 0.00 0.00 0 -ATOM 241 O 1 1 -1.140 0.769 1.446 0.00 0.00 0 -ATOM 242 H 1 1 -1.037 0.913 0.477 0.00 0.00 0 -ATOM 243 H 1 1 -0.526 1.402 1.909 0.00 0.00 0 -ATOM 244 O 1 1 1.143 2.177 2.143 0.00 0.00 0 -ATOM 245 H 1 1 1.248 2.408 3.132 0.00 0.00 0 -ATOM 246 H 1 1 2.088 1.777 2.066 0.00 0.00 0 -ATOM 247 O 1 1 -0.708 1.425 6.033 0.00 0.00 0 -ATOM 248 H 1 1 -1.565 1.706 5.656 0.00 0.00 0 -ATOM 249 H 1 1 -0.164 2.173 5.738 0.00 0.00 0 -ATOM 250 O 1 1 1.411 2.973 4.703 0.00 0.00 0 -ATOM 251 H 1 1 1.431 3.866 5.160 0.00 0.00 0 -ATOM 252 H 1 1 1.825 2.463 5.407 0.00 0.00 0 -ATOM 253 O 1 1 1.112 4.867 1.316 0.00 0.00 0 -ATOM 254 H 1 1 1.203 3.910 1.513 0.00 0.00 0 -ATOM 255 H 1 1 0.287 5.285 1.606 0.00 0.00 0 -ATOM 256 O 1 1 -1.056 6.109 2.299 0.00 0.00 0 -ATOM 257 H 1 1 -1.794 5.595 1.876 0.00 0.00 0 -ATOM 258 H 1 1 -0.967 6.035 3.281 0.00 0.00 0 -ATOM 259 O 1 1 1.539 5.103 6.138 0.00 0.00 0 -ATOM 260 H 1 1 1.408 5.075 7.103 0.00 0.00 0 -ATOM 261 H 1 1 2.177 5.867 6.357 0.00 0.00 0 -ATOM 262 O 1 1 -0.936 6.547 5.061 0.00 0.00 0 -ATOM 263 H 1 1 -1.378 5.777 5.404 0.00 0.00 0 -ATOM 264 H 1 1 -0.025 6.336 5.015 0.00 0.00 0 -ATOM 265 O 1 1 3.392 0.803 1.464 0.00 0.00 0 -ATOM 266 H 1 1 3.396 0.882 0.540 0.00 0.00 0 -ATOM 267 H 1 1 3.247 -0.180 1.539 0.00 0.00 0 -ATOM 268 O 1 1 5.647 2.438 1.998 0.00 0.00 0 -ATOM 269 H 1 1 4.841 1.988 1.759 0.00 0.00 0 -ATOM 270 H 1 1 5.464 3.384 1.874 0.00 0.00 0 -ATOM 271 O 1 1 3.410 1.649 6.253 0.00 0.00 0 -ATOM 272 H 1 1 3.544 1.714 7.268 0.00 0.00 0 -ATOM 273 H 1 1 4.193 1.996 5.798 0.00 0.00 0 -ATOM 274 O 1 1 5.465 2.421 4.668 0.00 0.00 0 -ATOM 275 H 1 1 5.348 2.605 3.695 0.00 0.00 0 -ATOM 276 H 1 1 5.301 3.323 5.061 0.00 0.00 0 -ATOM 277 O 1 1 5.581 5.258 1.514 0.00 0.00 0 -ATOM 278 H 1 1 5.630 5.544 0.512 0.00 0.00 0 -ATOM 279 H 1 1 6.504 5.566 1.747 0.00 0.00 0 -ATOM 280 O 1 1 3.351 6.499 2.694 0.00 0.00 0 -ATOM 281 H 1 1 2.701 5.926 2.281 0.00 0.00 0 -ATOM 282 H 1 1 4.337 6.295 2.371 0.00 0.00 0 -ATOM 283 O 1 1 6.039 4.946 5.992 0.00 0.00 0 -ATOM 284 H 1 1 5.851 5.162 6.913 0.00 0.00 0 -ATOM 285 H 1 1 6.707 5.525 5.659 0.00 0.00 0 -ATOM 286 O 1 1 3.718 6.893 5.540 0.00 0.00 0 -ATOM 287 H 1 1 3.586 6.953 4.575 0.00 0.00 0 -ATOM 288 H 1 1 4.487 6.467 5.860 0.00 0.00 0 -END -TITLE Step: 20 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.725 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.563 -6.232 -5.666 0.00 0.00 0 -ATOM 2 H 1 1 -4.947 -5.894 -4.980 0.00 0.00 0 -ATOM 3 H 1 1 -6.485 -5.955 -5.385 0.00 0.00 0 -ATOM 4 O 1 1 -3.435 -4.869 -4.859 0.00 0.00 0 -ATOM 5 H 1 1 -3.248 -4.836 -3.881 0.00 0.00 0 -ATOM 6 H 1 1 -3.320 -3.933 -5.116 0.00 0.00 0 -ATOM 7 O 1 1 -5.394 -5.856 -1.809 0.00 0.00 0 -ATOM 8 H 1 1 -6.510 -5.511 -2.163 0.00 0.00 0 -ATOM 9 H 1 1 -5.643 -6.065 -0.971 0.00 0.00 0 -ATOM 10 O 1 1 -2.766 -5.163 -2.188 0.00 0.00 0 -ATOM 11 H 1 1 -3.732 -5.280 -2.066 0.00 0.00 0 -ATOM 12 H 1 1 -2.714 -4.258 -1.853 0.00 0.00 0 -ATOM 13 O 1 1 -3.217 -2.529 -6.116 0.00 0.00 0 -ATOM 14 H 1 1 -2.362 -2.033 -5.891 0.00 0.00 0 -ATOM 15 H 1 1 -3.414 -2.357 -7.050 0.00 0.00 0 -ATOM 16 O 1 1 -5.813 -1.903 -4.872 0.00 0.00 0 -ATOM 17 H 1 1 -4.786 -2.122 -5.281 0.00 0.00 0 -ATOM 18 H 1 1 -5.581 -1.519 -3.760 0.00 0.00 0 -ATOM 19 O 1 1 -2.949 -2.586 -1.433 0.00 0.00 0 -ATOM 20 H 1 1 -2.336 -1.938 -1.777 0.00 0.00 0 -ATOM 21 H 1 1 -2.934 -2.454 -0.432 0.00 0.00 0 -ATOM 22 O 1 1 -5.418 -1.458 -2.297 0.00 0.00 0 -ATOM 23 H 1 1 -4.560 -1.788 -1.816 0.00 0.00 0 -ATOM 24 H 1 1 -6.080 -1.993 -1.907 0.00 0.00 0 -ATOM 25 O 1 1 -1.353 -6.338 -6.183 0.00 0.00 0 -ATOM 26 H 1 1 -2.186 -5.931 -5.737 0.00 0.00 0 -ATOM 27 H 1 1 -1.511 -6.246 -7.102 0.00 0.00 0 -ATOM 28 O 1 1 1.126 -5.350 -5.276 0.00 0.00 0 -ATOM 29 H 1 1 0.290 -5.662 -5.506 0.00 0.00 0 -ATOM 30 H 1 1 0.920 -5.152 -4.379 0.00 0.00 0 -ATOM 31 O 1 1 -0.920 -6.829 -1.074 0.00 0.00 0 -ATOM 32 H 1 1 -1.511 -6.126 -1.168 0.00 0.00 0 -ATOM 33 H 1 1 -0.846 -6.809 -0.037 0.00 0.00 0 -ATOM 34 O 1 1 0.797 -5.122 -2.603 0.00 0.00 0 -ATOM 35 H 1 1 0.211 -5.655 -2.230 0.00 0.00 0 -ATOM 36 H 1 1 1.595 -5.421 -2.186 0.00 0.00 0 -ATOM 37 O 1 1 1.495 -2.604 -5.967 0.00 0.00 0 -ATOM 38 H 1 1 1.604 -3.593 -5.756 0.00 0.00 0 -ATOM 39 H 1 1 1.564 -2.575 -6.941 0.00 0.00 0 -ATOM 40 O 1 1 -0.812 -1.356 -5.093 0.00 0.00 0 -ATOM 41 H 1 1 0.064 -1.674 -5.232 0.00 0.00 0 -ATOM 42 H 1 1 -0.878 -1.095 -4.168 0.00 0.00 0 -ATOM 43 O 1 1 0.927 -2.601 -1.238 0.00 0.00 0 -ATOM 44 H 1 1 0.764 -3.424 -1.495 0.00 0.00 0 -ATOM 45 H 1 1 1.798 -2.420 -1.697 0.00 0.00 0 -ATOM 46 O 1 1 -1.085 -1.023 -2.346 0.00 0.00 0 -ATOM 47 H 1 1 -0.199 -1.526 -1.740 0.00 0.00 0 -ATOM 48 H 1 1 -1.195 -0.236 -1.913 0.00 0.00 0 -ATOM 49 O 1 1 3.267 -6.800 -6.185 0.00 0.00 0 -ATOM 50 H 1 1 2.346 -6.396 -5.959 0.00 0.00 0 -ATOM 51 H 1 1 3.336 -6.527 -7.049 0.00 0.00 0 -ATOM 52 O 1 1 5.460 -5.622 -5.079 0.00 0.00 0 -ATOM 53 H 1 1 4.494 -6.156 -5.565 0.00 0.00 0 -ATOM 54 H 1 1 5.342 -4.704 -5.318 0.00 0.00 0 -ATOM 55 O 1 1 3.085 -6.080 -1.286 0.00 0.00 0 -ATOM 56 H 1 1 3.181 -6.992 -1.699 0.00 0.00 0 -ATOM 57 H 1 1 3.133 -6.316 -0.338 0.00 0.00 0 -ATOM 58 O 1 1 5.513 -5.269 -2.400 0.00 0.00 0 -ATOM 59 H 1 1 5.279 -5.343 -3.302 0.00 0.00 0 -ATOM 60 H 1 1 4.618 -5.526 -1.965 0.00 0.00 0 -ATOM 61 O 1 1 5.577 -2.861 -5.837 0.00 0.00 0 -ATOM 62 H 1 1 6.453 -2.450 -5.394 0.00 0.00 0 -ATOM 63 H 1 1 4.908 -2.156 -5.706 0.00 0.00 0 -ATOM 64 O 1 1 3.631 -1.247 -4.656 0.00 0.00 0 -ATOM 65 H 1 1 3.162 -1.897 -5.029 0.00 0.00 0 -ATOM 66 H 1 1 3.714 -1.567 -3.713 0.00 0.00 0 -ATOM 67 O 1 1 5.680 -2.647 -1.454 0.00 0.00 0 -ATOM 68 H 1 1 5.623 -3.721 -1.555 0.00 0.00 0 -ATOM 69 H 1 1 5.835 -2.623 -0.476 0.00 0.00 0 -ATOM 70 O 1 1 3.285 -1.473 -2.189 0.00 0.00 0 -ATOM 71 H 1 1 4.071 -1.835 -1.745 0.00 0.00 0 -ATOM 72 H 1 1 3.579 -0.520 -2.147 0.00 0.00 0 -ATOM 73 O 1 1 -5.767 1.275 -6.036 0.00 0.00 0 -ATOM 74 H 1 1 -6.021 0.408 -5.780 0.00 0.00 0 -ATOM 75 H 1 1 -5.596 1.260 -6.991 0.00 0.00 0 -ATOM 76 O 1 1 -3.655 2.593 -5.175 0.00 0.00 0 -ATOM 77 H 1 1 -4.503 2.115 -5.341 0.00 0.00 0 -ATOM 78 H 1 1 -3.050 1.976 -5.556 0.00 0.00 0 -ATOM 79 O 1 1 -5.586 1.188 -1.521 0.00 0.00 0 -ATOM 80 H 1 1 -5.662 0.314 -1.859 0.00 0.00 0 -ATOM 81 H 1 1 -6.470 1.645 -1.629 0.00 0.00 0 -ATOM 82 O 1 1 -3.358 2.519 -2.549 0.00 0.00 0 -ATOM 83 H 1 1 -3.604 2.624 -3.511 0.00 0.00 0 -ATOM 84 H 1 1 -4.193 2.263 -2.152 0.00 0.00 0 -ATOM 85 O 1 1 -3.561 5.394 -5.748 0.00 0.00 0 -ATOM 86 H 1 1 -3.620 4.279 -5.379 0.00 0.00 0 -ATOM 87 H 1 1 -4.082 5.924 -5.202 0.00 0.00 0 -ATOM 88 O 1 1 -5.831 6.970 -4.622 0.00 0.00 0 -ATOM 89 H 1 1 -5.621 8.069 -4.800 0.00 0.00 0 -ATOM 90 H 1 1 -5.675 6.817 -3.685 0.00 0.00 0 -ATOM 91 O 1 1 -3.431 5.001 -1.439 0.00 0.00 0 -ATOM 92 H 1 1 -3.392 4.171 -1.824 0.00 0.00 0 -ATOM 93 H 1 1 -2.658 5.495 -1.862 0.00 0.00 0 -ATOM 94 O 1 1 -5.536 6.859 -1.867 0.00 0.00 0 -ATOM 95 H 1 1 -5.276 7.698 -1.668 0.00 0.00 0 -ATOM 96 H 1 1 -4.702 6.229 -1.629 0.00 0.00 0 -ATOM 97 O 1 1 -1.381 1.160 -6.089 0.00 0.00 0 -ATOM 98 H 1 1 -1.218 0.289 -5.810 0.00 0.00 0 -ATOM 99 H 1 1 -1.154 1.073 -6.998 0.00 0.00 0 -ATOM 100 O 1 1 1.012 2.225 -5.128 0.00 0.00 0 -ATOM 101 H 1 1 0.119 1.839 -5.514 0.00 0.00 0 -ATOM 102 H 1 1 1.174 3.090 -5.603 0.00 0.00 0 -ATOM 103 O 1 1 -1.246 1.510 -1.247 0.00 0.00 0 -ATOM 104 H 1 1 -2.025 1.985 -1.696 0.00 0.00 0 -ATOM 105 H 1 1 -0.496 1.902 -1.641 0.00 0.00 0 -ATOM 106 O 1 1 1.065 2.665 -2.447 0.00 0.00 0 -ATOM 107 H 1 1 0.947 2.562 -3.407 0.00 0.00 0 -ATOM 108 H 1 1 1.433 3.644 -2.334 0.00 0.00 0 -ATOM 109 O 1 1 1.367 4.947 -5.906 0.00 0.00 0 -ATOM 110 H 1 1 0.633 5.516 -5.710 0.00 0.00 0 -ATOM 111 H 1 1 2.111 5.558 -5.583 0.00 0.00 0 -ATOM 112 O 1 1 -1.196 6.641 -5.336 0.00 0.00 0 -ATOM 113 H 1 1 -1.256 7.483 -5.638 0.00 0.00 0 -ATOM 114 H 1 1 -2.016 6.192 -5.465 0.00 0.00 0 -ATOM 115 O 1 1 1.262 5.611 -1.466 0.00 0.00 0 -ATOM 116 H 1 1 0.362 6.029 -1.469 0.00 0.00 0 -ATOM 117 H 1 1 1.187 5.117 -0.552 0.00 0.00 0 -ATOM 118 O 1 1 -1.397 6.473 -2.259 0.00 0.00 0 -ATOM 119 H 1 1 -1.520 7.494 -1.846 0.00 0.00 0 -ATOM 120 H 1 1 -0.918 6.679 -3.108 0.00 0.00 0 -ATOM 121 O 1 1 3.535 1.287 -5.723 0.00 0.00 0 -ATOM 122 H 1 1 3.577 0.395 -5.386 0.00 0.00 0 -ATOM 123 H 1 1 2.577 1.534 -5.342 0.00 0.00 0 -ATOM 124 O 1 1 5.712 2.950 -4.826 0.00 0.00 0 -ATOM 125 H 1 1 6.263 2.396 -5.337 0.00 0.00 0 -ATOM 126 H 1 1 4.896 2.523 -5.125 0.00 0.00 0 -ATOM 127 O 1 1 3.625 1.324 -1.270 0.00 0.00 0 -ATOM 128 H 1 1 2.937 1.766 -1.603 0.00 0.00 0 -ATOM 129 H 1 1 4.318 1.862 -1.462 0.00 0.00 0 -ATOM 130 O 1 1 5.941 2.908 -2.031 0.00 0.00 0 -ATOM 131 H 1 1 5.824 2.972 -3.041 0.00 0.00 0 -ATOM 132 H 1 1 5.896 3.897 -1.843 0.00 0.00 0 -ATOM 133 O 1 1 5.924 5.378 -6.056 0.00 0.00 0 -ATOM 134 H 1 1 6.597 5.955 -5.463 0.00 0.00 0 -ATOM 135 H 1 1 6.220 4.466 -5.664 0.00 0.00 0 -ATOM 136 O 1 1 3.459 6.373 -5.004 0.00 0.00 0 -ATOM 137 H 1 1 3.393 7.260 -5.266 0.00 0.00 0 -ATOM 138 H 1 1 4.332 6.073 -5.567 0.00 0.00 0 -ATOM 139 O 1 1 5.507 5.795 -1.142 0.00 0.00 0 -ATOM 140 H 1 1 6.366 6.105 -1.478 0.00 0.00 0 -ATOM 141 H 1 1 4.943 6.215 -1.697 0.00 0.00 0 -ATOM 142 O 1 1 3.523 7.055 -2.459 0.00 0.00 0 -ATOM 143 H 1 1 2.776 6.587 -2.174 0.00 0.00 0 -ATOM 144 H 1 1 3.686 6.627 -3.370 0.00 0.00 0 -ATOM 145 O 1 1 -5.826 -6.459 0.997 0.00 0.00 0 -ATOM 146 H 1 1 -6.575 -6.114 1.429 0.00 0.00 0 -ATOM 147 H 1 1 -5.841 -7.306 1.340 0.00 0.00 0 -ATOM 148 O 1 1 -3.709 -5.246 1.938 0.00 0.00 0 -ATOM 149 H 1 1 -4.511 -5.538 1.508 0.00 0.00 0 -ATOM 150 H 1 1 -3.074 -6.172 1.904 0.00 0.00 0 -ATOM 151 O 1 1 -5.526 -6.360 6.149 0.00 0.00 0 -ATOM 152 H 1 1 -5.685 -6.174 7.077 0.00 0.00 0 -ATOM 153 H 1 1 -6.112 -5.593 5.694 0.00 0.00 0 -ATOM 154 O 1 1 -3.902 -4.874 4.937 0.00 0.00 0 -ATOM 155 H 1 1 -3.969 -5.044 4.017 0.00 0.00 0 -ATOM 156 H 1 1 -4.418 -5.547 5.390 0.00 0.00 0 -ATOM 157 O 1 1 -3.391 -2.629 1.192 0.00 0.00 0 -ATOM 158 H 1 1 -3.335 -3.702 1.481 0.00 0.00 0 -ATOM 159 H 1 1 -2.673 -2.169 1.802 0.00 0.00 0 -ATOM 160 O 1 1 -5.810 -1.568 2.258 0.00 0.00 0 -ATOM 161 H 1 1 -4.991 -1.992 1.994 0.00 0.00 0 -ATOM 162 H 1 1 -5.714 -0.694 1.784 0.00 0.00 0 -ATOM 163 O 1 1 -3.350 -2.281 5.817 0.00 0.00 0 -ATOM 164 H 1 1 -3.475 -3.270 5.544 0.00 0.00 0 -ATOM 165 H 1 1 -2.559 -1.886 5.379 0.00 0.00 0 -ATOM 166 O 1 1 -5.684 -1.009 4.829 0.00 0.00 0 -ATOM 167 H 1 1 -5.767 -1.291 3.808 0.00 0.00 0 -ATOM 168 H 1 1 -4.858 -1.367 5.033 0.00 0.00 0 -ATOM 169 O 1 1 -1.855 -7.055 1.849 0.00 0.00 0 -ATOM 170 H 1 1 -1.023 -6.714 2.242 0.00 0.00 0 -ATOM 171 H 1 1 -1.729 -8.056 1.971 0.00 0.00 0 -ATOM 172 O 1 1 1.068 -5.601 2.531 0.00 0.00 0 -ATOM 173 H 1 1 1.014 -5.399 3.425 0.00 0.00 0 -ATOM 174 H 1 1 1.876 -5.952 2.356 0.00 0.00 0 -ATOM 175 O 1 1 -1.512 -6.371 5.593 0.00 0.00 0 -ATOM 176 H 1 1 -2.424 -6.038 5.359 0.00 0.00 0 -ATOM 177 H 1 1 -1.476 -7.391 5.508 0.00 0.00 0 -ATOM 178 O 1 1 0.796 -5.151 5.114 0.00 0.00 0 -ATOM 179 H 1 1 -0.104 -5.504 5.402 0.00 0.00 0 -ATOM 180 H 1 1 0.737 -4.344 5.572 0.00 0.00 0 -ATOM 181 O 1 1 1.059 -2.817 1.485 0.00 0.00 0 -ATOM 182 H 1 1 1.221 -2.853 0.268 0.00 0.00 0 -ATOM 183 H 1 1 0.855 -3.756 1.656 0.00 0.00 0 -ATOM 184 O 1 1 -1.323 -1.631 2.444 0.00 0.00 0 -ATOM 185 H 1 1 -0.711 -2.403 1.978 0.00 0.00 0 -ATOM 186 H 1 1 -1.135 -0.883 2.021 0.00 0.00 0 -ATOM 187 O 1 1 1.184 -2.579 6.145 0.00 0.00 0 -ATOM 188 H 1 1 0.370 -2.189 5.821 0.00 0.00 0 -ATOM 189 H 1 1 1.940 -2.054 5.616 0.00 0.00 0 -ATOM 190 O 1 1 -0.923 -1.229 5.153 0.00 0.00 0 -ATOM 191 H 1 1 -0.842 -1.123 4.237 0.00 0.00 0 -ATOM 192 H 1 1 -0.587 -0.181 5.687 0.00 0.00 0 -ATOM 193 O 1 1 3.327 -6.769 1.229 0.00 0.00 0 -ATOM 194 H 1 1 4.167 -6.657 1.675 0.00 0.00 0 -ATOM 195 H 1 1 3.165 -7.739 1.648 0.00 0.00 0 -ATOM 196 O 1 1 5.630 -5.439 2.182 0.00 0.00 0 -ATOM 197 H 1 1 5.564 -5.159 3.134 0.00 0.00 0 -ATOM 198 H 1 1 5.461 -4.517 1.690 0.00 0.00 0 -ATOM 199 O 1 1 3.300 -6.062 5.951 0.00 0.00 0 -ATOM 200 H 1 1 2.548 -5.814 5.533 0.00 0.00 0 -ATOM 201 H 1 1 3.497 -6.970 5.650 0.00 0.00 0 -ATOM 202 O 1 1 5.789 -4.928 4.961 0.00 0.00 0 -ATOM 203 H 1 1 5.007 -5.340 5.364 0.00 0.00 0 -ATOM 204 H 1 1 5.428 -4.083 4.994 0.00 0.00 0 -ATOM 205 O 1 1 5.561 -2.930 1.293 0.00 0.00 0 -ATOM 206 H 1 1 6.431 -2.642 1.761 0.00 0.00 0 -ATOM 207 H 1 1 4.940 -2.476 1.833 0.00 0.00 0 -ATOM 208 O 1 1 3.399 -1.920 2.372 0.00 0.00 0 -ATOM 209 H 1 1 2.512 -2.050 2.154 0.00 0.00 0 -ATOM 210 H 1 1 3.201 -1.624 3.246 0.00 0.00 0 -ATOM 211 O 1 1 5.417 -2.236 6.109 0.00 0.00 0 -ATOM 212 H 1 1 5.733 -2.465 7.061 0.00 0.00 0 -ATOM 213 H 1 1 6.231 -1.874 5.710 0.00 0.00 0 -ATOM 214 O 1 1 3.102 -1.009 4.896 0.00 0.00 0 -ATOM 215 H 1 1 3.872 -1.145 5.358 0.00 0.00 0 -ATOM 216 H 1 1 3.027 -0.035 4.937 0.00 0.00 0 -ATOM 217 O 1 1 -5.691 1.092 1.295 0.00 0.00 0 -ATOM 218 H 1 1 -5.641 1.194 0.384 0.00 0.00 0 -ATOM 219 H 1 1 -6.527 1.574 1.629 0.00 0.00 0 -ATOM 220 O 1 1 -3.235 2.391 2.312 0.00 0.00 0 -ATOM 221 H 1 1 -3.906 1.733 2.350 0.00 0.00 0 -ATOM 222 H 1 1 -2.483 1.882 1.926 0.00 0.00 0 -ATOM 223 O 1 1 -5.733 1.493 5.826 0.00 0.00 0 -ATOM 224 H 1 1 -5.815 0.524 5.623 0.00 0.00 0 -ATOM 225 H 1 1 -6.532 1.799 5.131 0.00 0.00 0 -ATOM 226 O 1 1 -2.923 2.524 5.222 0.00 0.00 0 -ATOM 227 H 1 1 -2.926 2.348 4.271 0.00 0.00 0 -ATOM 228 H 1 1 -3.949 2.276 5.535 0.00 0.00 0 -ATOM 229 O 1 1 -3.357 5.051 1.194 0.00 0.00 0 -ATOM 230 H 1 1 -3.427 4.862 0.201 0.00 0.00 0 -ATOM 231 H 1 1 -3.340 4.171 1.521 0.00 0.00 0 -ATOM 232 O 1 1 -5.723 6.619 2.033 0.00 0.00 0 -ATOM 233 H 1 1 -4.961 6.156 1.784 0.00 0.00 0 -ATOM 234 H 1 1 -5.618 6.475 2.991 0.00 0.00 0 -ATOM 235 O 1 1 -3.276 5.305 5.917 0.00 0.00 0 -ATOM 236 H 1 1 -3.416 5.166 7.076 0.00 0.00 0 -ATOM 237 H 1 1 -3.237 4.449 5.689 0.00 0.00 0 -ATOM 238 O 1 1 -5.526 6.444 4.842 0.00 0.00 0 -ATOM 239 H 1 1 -5.482 7.341 5.284 0.00 0.00 0 -ATOM 240 H 1 1 -4.788 5.981 5.449 0.00 0.00 0 -ATOM 241 O 1 1 -1.151 0.768 1.449 0.00 0.00 0 -ATOM 242 H 1 1 -1.101 0.983 0.572 0.00 0.00 0 -ATOM 243 H 1 1 -0.413 1.426 1.897 0.00 0.00 0 -ATOM 244 O 1 1 1.138 2.175 2.154 0.00 0.00 0 -ATOM 245 H 1 1 1.241 2.420 3.106 0.00 0.00 0 -ATOM 246 H 1 1 2.109 1.768 2.059 0.00 0.00 0 -ATOM 247 O 1 1 -0.711 1.418 6.027 0.00 0.00 0 -ATOM 248 H 1 1 -1.538 1.758 5.739 0.00 0.00 0 -ATOM 249 H 1 1 -0.167 2.159 5.766 0.00 0.00 0 -ATOM 250 O 1 1 1.426 2.965 4.699 0.00 0.00 0 -ATOM 251 H 1 1 1.472 3.883 5.148 0.00 0.00 0 -ATOM 252 H 1 1 1.846 2.485 5.364 0.00 0.00 0 -ATOM 253 O 1 1 1.128 4.867 1.299 0.00 0.00 0 -ATOM 254 H 1 1 1.086 3.880 1.526 0.00 0.00 0 -ATOM 255 H 1 1 0.230 5.240 1.676 0.00 0.00 0 -ATOM 256 O 1 1 -1.033 6.109 2.283 0.00 0.00 0 -ATOM 257 H 1 1 -1.876 5.608 2.000 0.00 0.00 0 -ATOM 258 H 1 1 -0.992 5.996 3.236 0.00 0.00 0 -ATOM 259 O 1 1 1.537 5.111 6.147 0.00 0.00 0 -ATOM 260 H 1 1 1.344 4.928 7.151 0.00 0.00 0 -ATOM 261 H 1 1 2.236 5.972 6.292 0.00 0.00 0 -ATOM 262 O 1 1 -0.947 6.536 5.053 0.00 0.00 0 -ATOM 263 H 1 1 -1.382 5.837 5.424 0.00 0.00 0 -ATOM 264 H 1 1 -0.003 6.306 5.052 0.00 0.00 0 -ATOM 265 O 1 1 3.384 0.806 1.455 0.00 0.00 0 -ATOM 266 H 1 1 3.435 0.850 0.461 0.00 0.00 0 -ATOM 267 H 1 1 3.293 -0.272 1.584 0.00 0.00 0 -ATOM 268 O 1 1 5.636 2.447 1.987 0.00 0.00 0 -ATOM 269 H 1 1 4.801 2.059 1.785 0.00 0.00 0 -ATOM 270 H 1 1 5.486 3.375 1.844 0.00 0.00 0 -ATOM 271 O 1 1 3.393 1.657 6.261 0.00 0.00 0 -ATOM 272 H 1 1 3.601 1.694 7.167 0.00 0.00 0 -ATOM 273 H 1 1 4.214 1.989 5.777 0.00 0.00 0 -ATOM 274 O 1 1 5.468 2.430 4.674 0.00 0.00 0 -ATOM 275 H 1 1 5.388 2.597 3.779 0.00 0.00 0 -ATOM 276 H 1 1 5.387 3.348 5.014 0.00 0.00 0 -ATOM 277 O 1 1 5.575 5.253 1.508 0.00 0.00 0 -ATOM 278 H 1 1 5.602 5.549 0.391 0.00 0.00 0 -ATOM 279 H 1 1 6.457 5.583 1.808 0.00 0.00 0 -ATOM 280 O 1 1 3.355 6.514 2.686 0.00 0.00 0 -ATOM 281 H 1 1 2.774 5.891 2.252 0.00 0.00 0 -ATOM 282 H 1 1 4.072 6.219 2.376 0.00 0.00 0 -ATOM 283 O 1 1 6.028 4.936 5.973 0.00 0.00 0 -ATOM 284 H 1 1 5.913 5.147 6.888 0.00 0.00 0 -ATOM 285 H 1 1 6.725 5.540 5.684 0.00 0.00 0 -ATOM 286 O 1 1 3.708 6.907 5.527 0.00 0.00 0 -ATOM 287 H 1 1 3.624 6.856 4.521 0.00 0.00 0 -ATOM 288 H 1 1 4.498 6.463 5.772 0.00 0.00 0 -END -TITLE Step: 30 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.680 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.561 -6.231 -5.624 0.00 0.00 0 -ATOM 2 H 1 1 -4.899 -5.780 -5.047 0.00 0.00 0 -ATOM 3 H 1 1 -6.477 -5.892 -5.399 0.00 0.00 0 -ATOM 4 O 1 1 -3.431 -4.866 -4.844 0.00 0.00 0 -ATOM 5 H 1 1 -3.228 -4.819 -3.878 0.00 0.00 0 -ATOM 6 H 1 1 -3.358 -3.951 -5.176 0.00 0.00 0 -ATOM 7 O 1 1 -5.396 -5.862 -1.811 0.00 0.00 0 -ATOM 8 H 1 1 -6.399 -5.562 -2.144 0.00 0.00 0 -ATOM 9 H 1 1 -5.667 -5.963 -0.887 0.00 0.00 0 -ATOM 10 O 1 1 -2.768 -5.158 -2.184 0.00 0.00 0 -ATOM 11 H 1 1 -3.715 -5.289 -1.973 0.00 0.00 0 -ATOM 12 H 1 1 -2.812 -4.218 -1.855 0.00 0.00 0 -ATOM 13 O 1 1 -3.218 -2.528 -6.085 0.00 0.00 0 -ATOM 14 H 1 1 -2.368 -2.128 -5.901 0.00 0.00 0 -ATOM 15 H 1 1 -3.355 -2.341 -7.038 0.00 0.00 0 -ATOM 16 O 1 1 -5.820 -1.902 -4.865 0.00 0.00 0 -ATOM 17 H 1 1 -4.850 -2.086 -5.148 0.00 0.00 0 -ATOM 18 H 1 1 -5.553 -1.599 -3.800 0.00 0.00 0 -ATOM 19 O 1 1 -2.951 -2.599 -1.440 0.00 0.00 0 -ATOM 20 H 1 1 -2.331 -1.910 -1.739 0.00 0.00 0 -ATOM 21 H 1 1 -2.951 -2.368 -0.492 0.00 0.00 0 -ATOM 22 O 1 1 -5.407 -1.445 -2.281 0.00 0.00 0 -ATOM 23 H 1 1 -4.621 -1.818 -1.862 0.00 0.00 0 -ATOM 24 H 1 1 -6.158 -1.989 -1.939 0.00 0.00 0 -ATOM 25 O 1 1 -1.354 -6.341 -6.134 0.00 0.00 0 -ATOM 26 H 1 1 -2.161 -5.926 -5.765 0.00 0.00 0 -ATOM 27 H 1 1 -1.500 -6.166 -7.136 0.00 0.00 0 -ATOM 28 O 1 1 1.128 -5.347 -5.262 0.00 0.00 0 -ATOM 29 H 1 1 0.250 -5.698 -5.473 0.00 0.00 0 -ATOM 30 H 1 1 0.837 -5.218 -4.307 0.00 0.00 0 -ATOM 31 O 1 1 -0.905 -6.832 -1.064 0.00 0.00 0 -ATOM 32 H 1 1 -1.589 -6.119 -1.236 0.00 0.00 0 -ATOM 33 H 1 1 -0.893 -6.819 -0.130 0.00 0.00 0 -ATOM 34 O 1 1 0.791 -5.121 -2.598 0.00 0.00 0 -ATOM 35 H 1 1 0.154 -5.741 -2.197 0.00 0.00 0 -ATOM 36 H 1 1 1.598 -5.390 -2.187 0.00 0.00 0 -ATOM 37 O 1 1 1.496 -2.588 -5.945 0.00 0.00 0 -ATOM 38 H 1 1 1.574 -3.569 -5.880 0.00 0.00 0 -ATOM 39 H 1 1 1.390 -2.628 -6.965 0.00 0.00 0 -ATOM 40 O 1 1 -0.819 -1.351 -5.085 0.00 0.00 0 -ATOM 41 H 1 1 0.076 -1.744 -5.225 0.00 0.00 0 -ATOM 42 H 1 1 -0.878 -1.107 -4.141 0.00 0.00 0 -ATOM 43 O 1 1 0.935 -2.624 -1.241 0.00 0.00 0 -ATOM 44 H 1 1 0.722 -3.522 -1.573 0.00 0.00 0 -ATOM 45 H 1 1 1.780 -2.282 -1.668 0.00 0.00 0 -ATOM 46 O 1 1 -1.077 -1.036 -2.329 0.00 0.00 0 -ATOM 47 H 1 1 -0.247 -1.495 -1.857 0.00 0.00 0 -ATOM 48 H 1 1 -1.196 -0.103 -1.949 0.00 0.00 0 -ATOM 49 O 1 1 3.262 -6.806 -6.158 0.00 0.00 0 -ATOM 50 H 1 1 2.417 -6.337 -5.913 0.00 0.00 0 -ATOM 51 H 1 1 3.338 -6.500 -7.100 0.00 0.00 0 -ATOM 52 O 1 1 5.454 -5.628 -5.074 0.00 0.00 0 -ATOM 53 H 1 1 4.565 -6.085 -5.481 0.00 0.00 0 -ATOM 54 H 1 1 5.412 -4.683 -5.347 0.00 0.00 0 -ATOM 55 O 1 1 3.088 -6.100 -1.290 0.00 0.00 0 -ATOM 56 H 1 1 3.198 -6.988 -1.653 0.00 0.00 0 -ATOM 57 H 1 1 3.190 -6.298 -0.258 0.00 0.00 0 -ATOM 58 O 1 1 5.513 -5.270 -2.381 0.00 0.00 0 -ATOM 59 H 1 1 5.287 -5.390 -3.359 0.00 0.00 0 -ATOM 60 H 1 1 4.623 -5.565 -2.011 0.00 0.00 0 -ATOM 61 O 1 1 5.572 -2.857 -5.823 0.00 0.00 0 -ATOM 62 H 1 1 6.435 -2.400 -5.335 0.00 0.00 0 -ATOM 63 H 1 1 4.981 -2.162 -5.574 0.00 0.00 0 -ATOM 64 O 1 1 3.665 -1.230 -4.666 0.00 0.00 0 -ATOM 65 H 1 1 3.063 -1.986 -4.900 0.00 0.00 0 -ATOM 66 H 1 1 3.585 -1.534 -3.733 0.00 0.00 0 -ATOM 67 O 1 1 5.681 -2.652 -1.448 0.00 0.00 0 -ATOM 68 H 1 1 5.717 -3.628 -1.567 0.00 0.00 0 -ATOM 69 H 1 1 5.806 -2.609 -0.484 0.00 0.00 0 -ATOM 70 O 1 1 3.289 -1.482 -2.184 0.00 0.00 0 -ATOM 71 H 1 1 4.185 -1.643 -1.665 0.00 0.00 0 -ATOM 72 H 1 1 3.615 -0.589 -2.089 0.00 0.00 0 -ATOM 73 O 1 1 -5.772 1.282 -6.017 0.00 0.00 0 -ATOM 74 H 1 1 -5.971 0.370 -5.802 0.00 0.00 0 -ATOM 75 H 1 1 -5.655 1.278 -7.009 0.00 0.00 0 -ATOM 76 O 1 1 -3.654 2.600 -5.138 0.00 0.00 0 -ATOM 77 H 1 1 -4.551 2.122 -5.369 0.00 0.00 0 -ATOM 78 H 1 1 -3.056 1.974 -5.473 0.00 0.00 0 -ATOM 79 O 1 1 -5.590 1.198 -1.521 0.00 0.00 0 -ATOM 80 H 1 1 -5.697 0.303 -1.887 0.00 0.00 0 -ATOM 81 H 1 1 -6.444 1.680 -1.727 0.00 0.00 0 -ATOM 82 O 1 1 -3.358 2.519 -2.528 0.00 0.00 0 -ATOM 83 H 1 1 -3.657 2.590 -3.470 0.00 0.00 0 -ATOM 84 H 1 1 -4.240 2.220 -2.312 0.00 0.00 0 -ATOM 85 O 1 1 -3.543 5.387 -5.729 0.00 0.00 0 -ATOM 86 H 1 1 -3.683 4.409 -5.373 0.00 0.00 0 -ATOM 87 H 1 1 -4.174 5.894 -5.085 0.00 0.00 0 -ATOM 88 O 1 1 -5.817 6.980 -4.613 0.00 0.00 0 -ATOM 89 H 1 1 -5.644 7.961 -4.900 0.00 0.00 0 -ATOM 90 H 1 1 -5.666 6.882 -3.625 0.00 0.00 0 -ATOM 91 O 1 1 -3.423 5.007 -1.444 0.00 0.00 0 -ATOM 92 H 1 1 -3.309 4.097 -1.799 0.00 0.00 0 -ATOM 93 H 1 1 -2.623 5.518 -1.889 0.00 0.00 0 -ATOM 94 O 1 1 -5.529 6.853 -1.868 0.00 0.00 0 -ATOM 95 H 1 1 -5.183 7.716 -1.643 0.00 0.00 0 -ATOM 96 H 1 1 -4.732 6.318 -1.649 0.00 0.00 0 -ATOM 97 O 1 1 -1.387 1.164 -6.083 0.00 0.00 0 -ATOM 98 H 1 1 -1.271 0.258 -5.775 0.00 0.00 0 -ATOM 99 H 1 1 -1.120 1.157 -7.012 0.00 0.00 0 -ATOM 100 O 1 1 1.017 2.210 -5.125 0.00 0.00 0 -ATOM 101 H 1 1 0.102 1.966 -5.517 0.00 0.00 0 -ATOM 102 H 1 1 1.065 3.057 -5.653 0.00 0.00 0 -ATOM 103 O 1 1 -1.240 1.510 -1.233 0.00 0.00 0 -ATOM 104 H 1 1 -1.957 1.975 -1.783 0.00 0.00 0 -ATOM 105 H 1 1 -0.510 2.002 -1.635 0.00 0.00 0 -ATOM 106 O 1 1 1.075 2.673 -2.451 0.00 0.00 0 -ATOM 107 H 1 1 0.960 2.564 -3.400 0.00 0.00 0 -ATOM 108 H 1 1 1.381 3.566 -2.404 0.00 0.00 0 -ATOM 109 O 1 1 1.353 4.954 -5.897 0.00 0.00 0 -ATOM 110 H 1 1 0.681 5.554 -5.604 0.00 0.00 0 -ATOM 111 H 1 1 2.084 5.514 -5.540 0.00 0.00 0 -ATOM 112 O 1 1 -1.175 6.642 -5.327 0.00 0.00 0 -ATOM 113 H 1 1 -1.337 7.558 -5.618 0.00 0.00 0 -ATOM 114 H 1 1 -2.057 6.170 -5.505 0.00 0.00 0 -ATOM 115 O 1 1 1.246 5.597 -1.462 0.00 0.00 0 -ATOM 116 H 1 1 0.378 5.984 -1.494 0.00 0.00 0 -ATOM 117 H 1 1 1.198 5.168 -0.592 0.00 0.00 0 -ATOM 118 O 1 1 -1.391 6.474 -2.240 0.00 0.00 0 -ATOM 119 H 1 1 -1.409 7.473 -1.883 0.00 0.00 0 -ATOM 120 H 1 1 -0.978 6.743 -3.066 0.00 0.00 0 -ATOM 121 O 1 1 3.532 1.295 -5.714 0.00 0.00 0 -ATOM 122 H 1 1 3.442 0.357 -5.334 0.00 0.00 0 -ATOM 123 H 1 1 2.576 1.440 -5.326 0.00 0.00 0 -ATOM 124 O 1 1 5.721 2.946 -4.799 0.00 0.00 0 -ATOM 125 H 1 1 6.255 2.348 -5.343 0.00 0.00 0 -ATOM 126 H 1 1 4.961 2.474 -5.131 0.00 0.00 0 -ATOM 127 O 1 1 3.629 1.315 -1.256 0.00 0.00 0 -ATOM 128 H 1 1 2.804 1.843 -1.638 0.00 0.00 0 -ATOM 129 H 1 1 4.454 1.891 -1.475 0.00 0.00 0 -ATOM 130 O 1 1 5.927 2.909 -2.042 0.00 0.00 0 -ATOM 131 H 1 1 5.851 2.944 -3.019 0.00 0.00 0 -ATOM 132 H 1 1 5.909 3.839 -1.797 0.00 0.00 0 -ATOM 133 O 1 1 5.928 5.376 -6.034 0.00 0.00 0 -ATOM 134 H 1 1 6.590 5.929 -5.519 0.00 0.00 0 -ATOM 135 H 1 1 6.177 4.514 -5.618 0.00 0.00 0 -ATOM 136 O 1 1 3.450 6.369 -5.002 0.00 0.00 0 -ATOM 137 H 1 1 3.487 7.306 -5.335 0.00 0.00 0 -ATOM 138 H 1 1 4.234 6.198 -5.569 0.00 0.00 0 -ATOM 139 O 1 1 5.527 5.804 -1.124 0.00 0.00 0 -ATOM 140 H 1 1 6.335 6.151 -1.520 0.00 0.00 0 -ATOM 141 H 1 1 4.820 6.281 -1.665 0.00 0.00 0 -ATOM 142 O 1 1 3.537 7.055 -2.442 0.00 0.00 0 -ATOM 143 H 1 1 2.711 6.633 -2.112 0.00 0.00 0 -ATOM 144 H 1 1 3.659 6.670 -3.342 0.00 0.00 0 -ATOM 145 O 1 1 -5.824 -6.476 0.989 0.00 0.00 0 -ATOM 146 H 1 1 -6.706 -6.085 1.338 0.00 0.00 0 -ATOM 147 H 1 1 -5.853 -7.391 1.318 0.00 0.00 0 -ATOM 148 O 1 1 -3.698 -5.242 1.936 0.00 0.00 0 -ATOM 149 H 1 1 -4.500 -5.618 1.459 0.00 0.00 0 -ATOM 150 H 1 1 -3.063 -6.085 1.848 0.00 0.00 0 -ATOM 151 O 1 1 -5.541 -6.363 6.119 0.00 0.00 0 -ATOM 152 H 1 1 -5.636 -6.237 7.049 0.00 0.00 0 -ATOM 153 H 1 1 -6.150 -5.653 5.788 0.00 0.00 0 -ATOM 154 O 1 1 -3.890 -4.862 4.927 0.00 0.00 0 -ATOM 155 H 1 1 -4.066 -5.072 3.971 0.00 0.00 0 -ATOM 156 H 1 1 -4.422 -5.594 5.345 0.00 0.00 0 -ATOM 157 O 1 1 -3.388 -2.630 1.201 0.00 0.00 0 -ATOM 158 H 1 1 -3.283 -3.614 1.528 0.00 0.00 0 -ATOM 159 H 1 1 -2.685 -2.321 1.856 0.00 0.00 0 -ATOM 160 O 1 1 -5.804 -1.566 2.245 0.00 0.00 0 -ATOM 161 H 1 1 -4.969 -1.939 1.906 0.00 0.00 0 -ATOM 162 H 1 1 -5.728 -0.731 1.776 0.00 0.00 0 -ATOM 163 O 1 1 -3.364 -2.287 5.791 0.00 0.00 0 -ATOM 164 H 1 1 -3.461 -3.262 5.601 0.00 0.00 0 -ATOM 165 H 1 1 -2.530 -1.942 5.400 0.00 0.00 0 -ATOM 166 O 1 1 -5.699 -1.009 4.805 0.00 0.00 0 -ATOM 167 H 1 1 -5.770 -1.275 3.836 0.00 0.00 0 -ATOM 168 H 1 1 -4.813 -1.477 4.983 0.00 0.00 0 -ATOM 169 O 1 1 -1.861 -7.050 1.863 0.00 0.00 0 -ATOM 170 H 1 1 -1.045 -6.704 2.249 0.00 0.00 0 -ATOM 171 H 1 1 -1.657 -8.048 1.958 0.00 0.00 0 -ATOM 172 O 1 1 1.068 -5.596 2.520 0.00 0.00 0 -ATOM 173 H 1 1 1.039 -5.362 3.518 0.00 0.00 0 -ATOM 174 H 1 1 1.972 -5.972 2.415 0.00 0.00 0 -ATOM 175 O 1 1 -1.512 -6.380 5.584 0.00 0.00 0 -ATOM 176 H 1 1 -2.393 -6.063 5.358 0.00 0.00 0 -ATOM 177 H 1 1 -1.492 -7.324 5.513 0.00 0.00 0 -ATOM 178 O 1 1 0.807 -5.158 5.092 0.00 0.00 0 -ATOM 179 H 1 1 -0.091 -5.588 5.372 0.00 0.00 0 -ATOM 180 H 1 1 0.812 -4.361 5.646 0.00 0.00 0 -ATOM 181 O 1 1 1.061 -2.819 1.462 0.00 0.00 0 -ATOM 182 H 1 1 1.131 -2.832 0.405 0.00 0.00 0 -ATOM 183 H 1 1 0.957 -3.810 1.680 0.00 0.00 0 -ATOM 184 O 1 1 -1.311 -1.660 2.433 0.00 0.00 0 -ATOM 185 H 1 1 -0.739 -2.339 2.052 0.00 0.00 0 -ATOM 186 H 1 1 -1.252 -0.673 1.988 0.00 0.00 0 -ATOM 187 O 1 1 1.169 -2.568 6.131 0.00 0.00 0 -ATOM 188 H 1 1 0.286 -2.263 5.881 0.00 0.00 0 -ATOM 189 H 1 1 1.888 -2.099 5.664 0.00 0.00 0 -ATOM 190 O 1 1 -0.908 -1.222 5.156 0.00 0.00 0 -ATOM 191 H 1 1 -0.794 -1.010 4.179 0.00 0.00 0 -ATOM 192 H 1 1 -0.628 -0.225 5.499 0.00 0.00 0 -ATOM 193 O 1 1 3.329 -6.765 1.226 0.00 0.00 0 -ATOM 194 H 1 1 4.175 -6.568 1.634 0.00 0.00 0 -ATOM 195 H 1 1 3.178 -7.663 1.600 0.00 0.00 0 -ATOM 196 O 1 1 5.628 -5.445 2.170 0.00 0.00 0 -ATOM 197 H 1 1 5.581 -5.095 3.086 0.00 0.00 0 -ATOM 198 H 1 1 5.490 -4.563 1.766 0.00 0.00 0 -ATOM 199 O 1 1 3.313 -6.068 5.921 0.00 0.00 0 -ATOM 200 H 1 1 2.386 -5.726 5.629 0.00 0.00 0 -ATOM 201 H 1 1 3.464 -6.993 5.668 0.00 0.00 0 -ATOM 202 O 1 1 5.786 -4.948 4.941 0.00 0.00 0 -ATOM 203 H 1 1 4.981 -5.258 5.398 0.00 0.00 0 -ATOM 204 H 1 1 5.395 -4.010 5.011 0.00 0.00 0 -ATOM 205 O 1 1 5.555 -2.942 1.294 0.00 0.00 0 -ATOM 206 H 1 1 6.368 -2.545 1.755 0.00 0.00 0 -ATOM 207 H 1 1 4.958 -2.447 1.883 0.00 0.00 0 -ATOM 208 O 1 1 3.412 -1.920 2.349 0.00 0.00 0 -ATOM 209 H 1 1 2.418 -2.177 2.244 0.00 0.00 0 -ATOM 210 H 1 1 3.173 -1.602 3.239 0.00 0.00 0 -ATOM 211 O 1 1 5.431 -2.227 6.100 0.00 0.00 0 -ATOM 212 H 1 1 5.674 -2.469 7.007 0.00 0.00 0 -ATOM 213 H 1 1 6.238 -1.874 5.748 0.00 0.00 0 -ATOM 214 O 1 1 3.086 -1.011 4.886 0.00 0.00 0 -ATOM 215 H 1 1 3.876 -1.174 5.452 0.00 0.00 0 -ATOM 216 H 1 1 3.086 -0.049 5.018 0.00 0.00 0 -ATOM 217 O 1 1 -5.683 1.091 1.304 0.00 0.00 0 -ATOM 218 H 1 1 -5.641 1.164 0.309 0.00 0.00 0 -ATOM 219 H 1 1 -6.498 1.602 1.646 0.00 0.00 0 -ATOM 220 O 1 1 -3.234 2.392 2.299 0.00 0.00 0 -ATOM 221 H 1 1 -3.897 1.670 2.273 0.00 0.00 0 -ATOM 222 H 1 1 -2.551 1.829 1.914 0.00 0.00 0 -ATOM 223 O 1 1 -5.734 1.492 5.794 0.00 0.00 0 -ATOM 224 H 1 1 -5.827 0.578 5.531 0.00 0.00 0 -ATOM 225 H 1 1 -6.448 1.849 5.163 0.00 0.00 0 -ATOM 226 O 1 1 -2.947 2.523 5.205 0.00 0.00 0 -ATOM 227 H 1 1 -2.958 2.426 4.248 0.00 0.00 0 -ATOM 228 H 1 1 -3.895 2.222 5.471 0.00 0.00 0 -ATOM 229 O 1 1 -3.369 5.047 1.197 0.00 0.00 0 -ATOM 230 H 1 1 -3.491 4.897 0.188 0.00 0.00 0 -ATOM 231 H 1 1 -3.343 4.137 1.553 0.00 0.00 0 -ATOM 232 O 1 1 -5.722 6.616 2.027 0.00 0.00 0 -ATOM 233 H 1 1 -4.910 6.112 1.792 0.00 0.00 0 -ATOM 234 H 1 1 -5.642 6.456 2.987 0.00 0.00 0 -ATOM 235 O 1 1 -3.290 5.316 5.905 0.00 0.00 0 -ATOM 236 H 1 1 -3.285 5.190 6.911 0.00 0.00 0 -ATOM 237 H 1 1 -3.199 4.269 5.676 0.00 0.00 0 -ATOM 238 O 1 1 -5.522 6.446 4.827 0.00 0.00 0 -ATOM 239 H 1 1 -5.393 7.300 5.302 0.00 0.00 0 -ATOM 240 H 1 1 -4.759 6.139 5.371 0.00 0.00 0 -ATOM 241 O 1 1 -1.157 0.772 1.464 0.00 0.00 0 -ATOM 242 H 1 1 -1.150 1.095 0.504 0.00 0.00 0 -ATOM 243 H 1 1 -0.366 1.348 1.776 0.00 0.00 0 -ATOM 244 O 1 1 1.138 2.171 2.163 0.00 0.00 0 -ATOM 245 H 1 1 1.225 2.441 3.083 0.00 0.00 0 -ATOM 246 H 1 1 2.005 1.779 2.027 0.00 0.00 0 -ATOM 247 O 1 1 -0.708 1.404 6.016 0.00 0.00 0 -ATOM 248 H 1 1 -1.610 1.855 5.788 0.00 0.00 0 -ATOM 249 H 1 1 -0.156 2.154 5.771 0.00 0.00 0 -ATOM 250 O 1 1 1.436 2.963 4.685 0.00 0.00 0 -ATOM 251 H 1 1 1.509 3.862 5.122 0.00 0.00 0 -ATOM 252 H 1 1 1.961 2.445 5.378 0.00 0.00 0 -ATOM 253 O 1 1 1.136 4.865 1.281 0.00 0.00 0 -ATOM 254 H 1 1 0.966 3.931 1.524 0.00 0.00 0 -ATOM 255 H 1 1 0.271 5.174 1.700 0.00 0.00 0 -ATOM 256 O 1 1 -1.017 6.106 2.263 0.00 0.00 0 -ATOM 257 H 1 1 -1.913 5.666 2.138 0.00 0.00 0 -ATOM 258 H 1 1 -1.043 5.984 3.206 0.00 0.00 0 -ATOM 259 O 1 1 1.541 5.129 6.157 0.00 0.00 0 -ATOM 260 H 1 1 1.323 4.803 7.109 0.00 0.00 0 -ATOM 261 H 1 1 2.165 5.902 6.170 0.00 0.00 0 -ATOM 262 O 1 1 -0.950 6.533 5.032 0.00 0.00 0 -ATOM 263 H 1 1 -1.475 5.803 5.522 0.00 0.00 0 -ATOM 264 H 1 1 -0.016 6.273 5.126 0.00 0.00 0 -ATOM 265 O 1 1 3.373 0.801 1.445 0.00 0.00 0 -ATOM 266 H 1 1 3.461 0.831 0.406 0.00 0.00 0 -ATOM 267 H 1 1 3.383 -0.174 1.620 0.00 0.00 0 -ATOM 268 O 1 1 5.628 2.457 1.973 0.00 0.00 0 -ATOM 269 H 1 1 4.722 2.084 1.786 0.00 0.00 0 -ATOM 270 H 1 1 5.505 3.416 1.777 0.00 0.00 0 -ATOM 271 O 1 1 3.375 1.667 6.251 0.00 0.00 0 -ATOM 272 H 1 1 3.687 1.659 7.154 0.00 0.00 0 -ATOM 273 H 1 1 4.196 1.953 5.780 0.00 0.00 0 -ATOM 274 O 1 1 5.470 2.442 4.686 0.00 0.00 0 -ATOM 275 H 1 1 5.446 2.581 3.722 0.00 0.00 0 -ATOM 276 H 1 1 5.505 3.358 4.966 0.00 0.00 0 -ATOM 277 O 1 1 5.570 5.250 1.490 0.00 0.00 0 -ATOM 278 H 1 1 5.567 5.491 0.456 0.00 0.00 0 -ATOM 279 H 1 1 6.384 5.614 1.832 0.00 0.00 0 -ATOM 280 O 1 1 3.342 6.537 2.679 0.00 0.00 0 -ATOM 281 H 1 1 2.824 5.836 2.218 0.00 0.00 0 -ATOM 282 H 1 1 4.132 6.002 2.242 0.00 0.00 0 -ATOM 283 O 1 1 6.014 4.925 5.944 0.00 0.00 0 -ATOM 284 H 1 1 5.991 5.143 6.926 0.00 0.00 0 -ATOM 285 H 1 1 6.763 5.545 5.682 0.00 0.00 0 -ATOM 286 O 1 1 3.694 6.923 5.503 0.00 0.00 0 -ATOM 287 H 1 1 3.692 6.732 4.533 0.00 0.00 0 -ATOM 288 H 1 1 4.538 6.420 5.653 0.00 0.00 0 -END -TITLE Step: 40 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.610 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.561 -6.231 -5.572 0.00 0.00 0 -ATOM 2 H 1 1 -4.865 -5.638 -5.152 0.00 0.00 0 -ATOM 3 H 1 1 -6.435 -5.848 -5.381 0.00 0.00 0 -ATOM 4 O 1 1 -3.426 -4.865 -4.818 0.00 0.00 0 -ATOM 5 H 1 1 -3.181 -4.802 -3.904 0.00 0.00 0 -ATOM 6 H 1 1 -3.401 -3.970 -5.233 0.00 0.00 0 -ATOM 7 O 1 1 -5.409 -5.866 -1.811 0.00 0.00 0 -ATOM 8 H 1 1 -6.167 -5.666 -2.094 0.00 0.00 0 -ATOM 9 H 1 1 -5.675 -5.870 -0.774 0.00 0.00 0 -ATOM 10 O 1 1 -2.772 -5.149 -2.175 0.00 0.00 0 -ATOM 11 H 1 1 -3.696 -5.348 -1.884 0.00 0.00 0 -ATOM 12 H 1 1 -2.873 -4.183 -1.863 0.00 0.00 0 -ATOM 13 O 1 1 -3.224 -2.525 -6.042 0.00 0.00 0 -ATOM 14 H 1 1 -2.338 -2.207 -5.895 0.00 0.00 0 -ATOM 15 H 1 1 -3.276 -2.350 -7.009 0.00 0.00 0 -ATOM 16 O 1 1 -5.819 -1.895 -4.837 0.00 0.00 0 -ATOM 17 H 1 1 -4.989 -2.058 -5.008 0.00 0.00 0 -ATOM 18 H 1 1 -5.605 -1.747 -3.980 0.00 0.00 0 -ATOM 19 O 1 1 -2.953 -2.613 -1.444 0.00 0.00 0 -ATOM 20 H 1 1 -2.288 -1.880 -1.728 0.00 0.00 0 -ATOM 21 H 1 1 -2.983 -2.318 -0.538 0.00 0.00 0 -ATOM 22 O 1 1 -5.401 -1.435 -2.264 0.00 0.00 0 -ATOM 23 H 1 1 -4.655 -1.867 -1.896 0.00 0.00 0 -ATOM 24 H 1 1 -6.213 -1.975 -1.970 0.00 0.00 0 -ATOM 25 O 1 1 -1.354 -6.344 -6.082 0.00 0.00 0 -ATOM 26 H 1 1 -2.135 -5.921 -5.767 0.00 0.00 0 -ATOM 27 H 1 1 -1.470 -6.116 -7.052 0.00 0.00 0 -ATOM 28 O 1 1 1.128 -5.346 -5.235 0.00 0.00 0 -ATOM 29 H 1 1 0.194 -5.750 -5.475 0.00 0.00 0 -ATOM 30 H 1 1 0.821 -5.267 -4.248 0.00 0.00 0 -ATOM 31 O 1 1 -0.892 -6.831 -1.063 0.00 0.00 0 -ATOM 32 H 1 1 -1.658 -6.143 -1.315 0.00 0.00 0 -ATOM 33 H 1 1 -0.949 -6.832 -0.148 0.00 0.00 0 -ATOM 34 O 1 1 0.779 -5.118 -2.593 0.00 0.00 0 -ATOM 35 H 1 1 0.093 -5.843 -2.139 0.00 0.00 0 -ATOM 36 H 1 1 1.659 -5.389 -2.157 0.00 0.00 0 -ATOM 37 O 1 1 1.496 -2.578 -5.918 0.00 0.00 0 -ATOM 38 H 1 1 1.522 -3.510 -5.956 0.00 0.00 0 -ATOM 39 H 1 1 1.221 -2.641 -6.915 0.00 0.00 0 -ATOM 40 O 1 1 -0.828 -1.344 -5.070 0.00 0.00 0 -ATOM 41 H 1 1 0.079 -1.812 -5.205 0.00 0.00 0 -ATOM 42 H 1 1 -0.857 -1.160 -4.094 0.00 0.00 0 -ATOM 43 O 1 1 0.944 -2.645 -1.240 0.00 0.00 0 -ATOM 44 H 1 1 0.722 -3.623 -1.703 0.00 0.00 0 -ATOM 45 H 1 1 1.731 -2.184 -1.629 0.00 0.00 0 -ATOM 46 O 1 1 -1.066 -1.047 -2.303 0.00 0.00 0 -ATOM 47 H 1 1 -0.354 -1.412 -2.004 0.00 0.00 0 -ATOM 48 H 1 1 -1.153 -0.025 -1.977 0.00 0.00 0 -ATOM 49 O 1 1 3.258 -6.812 -6.120 0.00 0.00 0 -ATOM 50 H 1 1 2.505 -6.286 -5.849 0.00 0.00 0 -ATOM 51 H 1 1 3.331 -6.473 -7.142 0.00 0.00 0 -ATOM 52 O 1 1 5.443 -5.635 -5.063 0.00 0.00 0 -ATOM 53 H 1 1 4.714 -5.955 -5.364 0.00 0.00 0 -ATOM 54 H 1 1 5.474 -4.670 -5.384 0.00 0.00 0 -ATOM 55 O 1 1 3.094 -6.121 -1.291 0.00 0.00 0 -ATOM 56 H 1 1 3.218 -7.016 -1.612 0.00 0.00 0 -ATOM 57 H 1 1 3.221 -6.263 -0.260 0.00 0.00 0 -ATOM 58 O 1 1 5.509 -5.272 -2.356 0.00 0.00 0 -ATOM 59 H 1 1 5.327 -5.425 -3.360 0.00 0.00 0 -ATOM 60 H 1 1 4.660 -5.584 -2.067 0.00 0.00 0 -ATOM 61 O 1 1 5.578 -2.851 -5.797 0.00 0.00 0 -ATOM 62 H 1 1 6.363 -2.425 -5.335 0.00 0.00 0 -ATOM 63 H 1 1 5.018 -2.136 -5.432 0.00 0.00 0 -ATOM 64 O 1 1 3.698 -1.221 -4.667 0.00 0.00 0 -ATOM 65 H 1 1 2.959 -2.010 -4.827 0.00 0.00 0 -ATOM 66 H 1 1 3.466 -1.454 -3.728 0.00 0.00 0 -ATOM 67 O 1 1 5.684 -2.656 -1.435 0.00 0.00 0 -ATOM 68 H 1 1 5.789 -3.534 -1.602 0.00 0.00 0 -ATOM 69 H 1 1 5.752 -2.621 -0.475 0.00 0.00 0 -ATOM 70 O 1 1 3.305 -1.491 -2.165 0.00 0.00 0 -ATOM 71 H 1 1 4.186 -1.549 -1.654 0.00 0.00 0 -ATOM 72 H 1 1 3.577 -0.596 -2.033 0.00 0.00 0 -ATOM 73 O 1 1 -5.777 1.291 -5.988 0.00 0.00 0 -ATOM 74 H 1 1 -5.921 0.328 -5.818 0.00 0.00 0 -ATOM 75 H 1 1 -5.736 1.292 -6.981 0.00 0.00 0 -ATOM 76 O 1 1 -3.666 2.610 -5.088 0.00 0.00 0 -ATOM 77 H 1 1 -4.523 2.164 -5.398 0.00 0.00 0 -ATOM 78 H 1 1 -2.978 1.915 -5.423 0.00 0.00 0 -ATOM 79 O 1 1 -5.598 1.213 -1.520 0.00 0.00 0 -ATOM 80 H 1 1 -5.734 0.300 -1.912 0.00 0.00 0 -ATOM 81 H 1 1 -6.384 1.701 -1.807 0.00 0.00 0 -ATOM 82 O 1 1 -3.359 2.525 -2.508 0.00 0.00 0 -ATOM 83 H 1 1 -3.628 2.564 -3.439 0.00 0.00 0 -ATOM 84 H 1 1 -4.294 2.127 -2.385 0.00 0.00 0 -ATOM 85 O 1 1 -3.531 5.375 -5.694 0.00 0.00 0 -ATOM 86 H 1 1 -3.710 4.603 -5.407 0.00 0.00 0 -ATOM 87 H 1 1 -4.217 5.818 -5.064 0.00 0.00 0 -ATOM 88 O 1 1 -5.801 6.987 -4.595 0.00 0.00 0 -ATOM 89 H 1 1 -5.689 7.801 -4.971 0.00 0.00 0 -ATOM 90 H 1 1 -5.681 7.000 -3.599 0.00 0.00 0 -ATOM 91 O 1 1 -3.410 5.013 -1.449 0.00 0.00 0 -ATOM 92 H 1 1 -3.217 4.039 -1.782 0.00 0.00 0 -ATOM 93 H 1 1 -2.633 5.493 -1.863 0.00 0.00 0 -ATOM 94 O 1 1 -5.519 6.845 -1.869 0.00 0.00 0 -ATOM 95 H 1 1 -5.106 7.779 -1.625 0.00 0.00 0 -ATOM 96 H 1 1 -4.781 6.386 -1.656 0.00 0.00 0 -ATOM 97 O 1 1 -1.396 1.173 -6.063 0.00 0.00 0 -ATOM 98 H 1 1 -1.314 0.188 -5.731 0.00 0.00 0 -ATOM 99 H 1 1 -1.083 1.203 -7.039 0.00 0.00 0 -ATOM 100 O 1 1 1.015 2.194 -5.121 0.00 0.00 0 -ATOM 101 H 1 1 0.152 2.071 -5.454 0.00 0.00 0 -ATOM 102 H 1 1 0.988 3.002 -5.634 0.00 0.00 0 -ATOM 103 O 1 1 -1.237 1.515 -1.222 0.00 0.00 0 -ATOM 104 H 1 1 -1.884 1.924 -1.825 0.00 0.00 0 -ATOM 105 H 1 1 -0.479 2.081 -1.616 0.00 0.00 0 -ATOM 106 O 1 1 1.087 2.680 -2.449 0.00 0.00 0 -ATOM 107 H 1 1 0.982 2.551 -3.419 0.00 0.00 0 -ATOM 108 H 1 1 1.329 3.542 -2.465 0.00 0.00 0 -ATOM 109 O 1 1 1.340 4.957 -5.875 0.00 0.00 0 -ATOM 110 H 1 1 0.679 5.611 -5.472 0.00 0.00 0 -ATOM 111 H 1 1 2.077 5.441 -5.490 0.00 0.00 0 -ATOM 112 O 1 1 -1.154 6.641 -5.310 0.00 0.00 0 -ATOM 113 H 1 1 -1.418 7.636 -5.603 0.00 0.00 0 -ATOM 114 H 1 1 -2.049 6.189 -5.537 0.00 0.00 0 -ATOM 115 O 1 1 1.230 5.579 -1.459 0.00 0.00 0 -ATOM 116 H 1 1 0.359 5.941 -1.519 0.00 0.00 0 -ATOM 117 H 1 1 1.218 5.249 -0.603 0.00 0.00 0 -ATOM 118 O 1 1 -1.383 6.483 -2.215 0.00 0.00 0 -ATOM 119 H 1 1 -1.282 7.331 -1.905 0.00 0.00 0 -ATOM 120 H 1 1 -1.064 6.772 -3.043 0.00 0.00 0 -ATOM 121 O 1 1 3.520 1.298 -5.686 0.00 0.00 0 -ATOM 122 H 1 1 3.365 0.351 -5.310 0.00 0.00 0 -ATOM 123 H 1 1 2.649 1.400 -5.378 0.00 0.00 0 -ATOM 124 O 1 1 5.732 2.940 -4.766 0.00 0.00 0 -ATOM 125 H 1 1 6.292 2.320 -5.323 0.00 0.00 0 -ATOM 126 H 1 1 4.948 2.430 -5.124 0.00 0.00 0 -ATOM 127 O 1 1 3.632 1.310 -1.241 0.00 0.00 0 -ATOM 128 H 1 1 2.774 1.854 -1.626 0.00 0.00 0 -ATOM 129 H 1 1 4.507 1.887 -1.461 0.00 0.00 0 -ATOM 130 O 1 1 5.912 2.907 -2.048 0.00 0.00 0 -ATOM 131 H 1 1 5.879 2.935 -3.001 0.00 0.00 0 -ATOM 132 H 1 1 5.921 3.790 -1.742 0.00 0.00 0 -ATOM 133 O 1 1 5.938 5.375 -6.000 0.00 0.00 0 -ATOM 134 H 1 1 6.563 5.913 -5.589 0.00 0.00 0 -ATOM 135 H 1 1 6.072 4.577 -5.565 0.00 0.00 0 -ATOM 136 O 1 1 3.442 6.369 -4.998 0.00 0.00 0 -ATOM 137 H 1 1 3.543 7.351 -5.370 0.00 0.00 0 -ATOM 138 H 1 1 4.146 6.263 -5.536 0.00 0.00 0 -ATOM 139 O 1 1 5.547 5.815 -1.103 0.00 0.00 0 -ATOM 140 H 1 1 6.328 6.223 -1.548 0.00 0.00 0 -ATOM 141 H 1 1 4.724 6.343 -1.609 0.00 0.00 0 -ATOM 142 O 1 1 3.552 7.055 -2.418 0.00 0.00 0 -ATOM 143 H 1 1 2.654 6.658 -2.073 0.00 0.00 0 -ATOM 144 H 1 1 3.583 6.714 -3.311 0.00 0.00 0 -ATOM 145 O 1 1 -5.825 -6.490 0.976 0.00 0.00 0 -ATOM 146 H 1 1 -6.796 -6.092 1.268 0.00 0.00 0 -ATOM 147 H 1 1 -5.873 -7.486 1.319 0.00 0.00 0 -ATOM 148 O 1 1 -3.688 -5.241 1.931 0.00 0.00 0 -ATOM 149 H 1 1 -4.461 -5.697 1.442 0.00 0.00 0 -ATOM 150 H 1 1 -3.077 -5.927 1.809 0.00 0.00 0 -ATOM 151 O 1 1 -5.559 -6.367 6.076 0.00 0.00 0 -ATOM 152 H 1 1 -5.585 -6.311 7.085 0.00 0.00 0 -ATOM 153 H 1 1 -6.206 -5.756 5.868 0.00 0.00 0 -ATOM 154 O 1 1 -3.878 -4.849 4.904 0.00 0.00 0 -ATOM 155 H 1 1 -4.140 -5.070 3.962 0.00 0.00 0 -ATOM 156 H 1 1 -4.433 -5.608 5.307 0.00 0.00 0 -ATOM 157 O 1 1 -3.384 -2.636 1.213 0.00 0.00 0 -ATOM 158 H 1 1 -3.295 -3.477 1.522 0.00 0.00 0 -ATOM 159 H 1 1 -2.707 -2.446 1.858 0.00 0.00 0 -ATOM 160 O 1 1 -5.797 -1.566 2.228 0.00 0.00 0 -ATOM 161 H 1 1 -4.943 -1.901 1.800 0.00 0.00 0 -ATOM 162 H 1 1 -5.759 -0.716 1.765 0.00 0.00 0 -ATOM 163 O 1 1 -3.378 -2.293 5.755 0.00 0.00 0 -ATOM 164 H 1 1 -3.421 -3.218 5.619 0.00 0.00 0 -ATOM 165 H 1 1 -2.488 -2.034 5.420 0.00 0.00 0 -ATOM 166 O 1 1 -5.709 -1.014 4.773 0.00 0.00 0 -ATOM 167 H 1 1 -5.791 -1.242 3.890 0.00 0.00 0 -ATOM 168 H 1 1 -4.836 -1.546 4.956 0.00 0.00 0 -ATOM 169 O 1 1 -1.865 -7.049 1.878 0.00 0.00 0 -ATOM 170 H 1 1 -1.067 -6.696 2.255 0.00 0.00 0 -ATOM 171 H 1 1 -1.584 -7.971 1.934 0.00 0.00 0 -ATOM 172 O 1 1 1.070 -5.590 2.509 0.00 0.00 0 -ATOM 173 H 1 1 1.074 -5.360 3.558 0.00 0.00 0 -ATOM 174 H 1 1 2.030 -5.986 2.446 0.00 0.00 0 -ATOM 175 O 1 1 -1.507 -6.382 5.570 0.00 0.00 0 -ATOM 176 H 1 1 -2.359 -6.094 5.320 0.00 0.00 0 -ATOM 177 H 1 1 -1.518 -7.330 5.478 0.00 0.00 0 -ATOM 178 O 1 1 0.819 -5.168 5.063 0.00 0.00 0 -ATOM 179 H 1 1 -0.021 -5.652 5.306 0.00 0.00 0 -ATOM 180 H 1 1 0.895 -4.358 5.686 0.00 0.00 0 -ATOM 181 O 1 1 1.064 -2.827 1.434 0.00 0.00 0 -ATOM 182 H 1 1 1.012 -2.800 0.610 0.00 0.00 0 -ATOM 183 H 1 1 1.072 -3.784 1.680 0.00 0.00 0 -ATOM 184 O 1 1 -1.305 -1.681 2.419 0.00 0.00 0 -ATOM 185 H 1 1 -0.685 -2.219 2.085 0.00 0.00 0 -ATOM 186 H 1 1 -1.321 -0.578 1.958 0.00 0.00 0 -ATOM 187 O 1 1 1.156 -2.565 6.111 0.00 0.00 0 -ATOM 188 H 1 1 0.213 -2.261 5.868 0.00 0.00 0 -ATOM 189 H 1 1 1.801 -2.101 5.674 0.00 0.00 0 -ATOM 190 O 1 1 -0.890 -1.205 5.148 0.00 0.00 0 -ATOM 191 H 1 1 -0.780 -0.966 4.168 0.00 0.00 0 -ATOM 192 H 1 1 -0.721 -0.385 5.272 0.00 0.00 0 -ATOM 193 O 1 1 3.329 -6.762 1.220 0.00 0.00 0 -ATOM 194 H 1 1 4.201 -6.460 1.588 0.00 0.00 0 -ATOM 195 H 1 1 3.187 -7.580 1.568 0.00 0.00 0 -ATOM 196 O 1 1 5.624 -5.448 2.154 0.00 0.00 0 -ATOM 197 H 1 1 5.616 -5.093 3.034 0.00 0.00 0 -ATOM 198 H 1 1 5.518 -4.594 1.809 0.00 0.00 0 -ATOM 199 O 1 1 3.326 -6.069 5.884 0.00 0.00 0 -ATOM 200 H 1 1 2.286 -5.707 5.695 0.00 0.00 0 -ATOM 201 H 1 1 3.400 -7.046 5.662 0.00 0.00 0 -ATOM 202 O 1 1 5.772 -4.959 4.915 0.00 0.00 0 -ATOM 203 H 1 1 4.985 -5.238 5.423 0.00 0.00 0 -ATOM 204 H 1 1 5.457 -4.015 5.016 0.00 0.00 0 -ATOM 205 O 1 1 5.559 -2.951 1.295 0.00 0.00 0 -ATOM 206 H 1 1 6.272 -2.461 1.693 0.00 0.00 0 -ATOM 207 H 1 1 4.882 -2.427 1.900 0.00 0.00 0 -ATOM 208 O 1 1 3.415 -1.918 2.325 0.00 0.00 0 -ATOM 209 H 1 1 2.403 -2.305 2.247 0.00 0.00 0 -ATOM 210 H 1 1 3.203 -1.569 3.255 0.00 0.00 0 -ATOM 211 O 1 1 5.445 -2.218 6.080 0.00 0.00 0 -ATOM 212 H 1 1 5.607 -2.485 6.956 0.00 0.00 0 -ATOM 213 H 1 1 6.283 -1.848 5.764 0.00 0.00 0 -ATOM 214 O 1 1 3.069 -1.013 4.868 0.00 0.00 0 -ATOM 215 H 1 1 3.870 -1.233 5.520 0.00 0.00 0 -ATOM 216 H 1 1 3.122 -0.083 5.097 0.00 0.00 0 -ATOM 217 O 1 1 -5.676 1.088 1.310 0.00 0.00 0 -ATOM 218 H 1 1 -5.669 1.159 0.274 0.00 0.00 0 -ATOM 219 H 1 1 -6.433 1.613 1.601 0.00 0.00 0 -ATOM 220 O 1 1 -3.236 2.390 2.282 0.00 0.00 0 -ATOM 221 H 1 1 -3.902 1.661 2.167 0.00 0.00 0 -ATOM 222 H 1 1 -2.589 1.780 1.897 0.00 0.00 0 -ATOM 223 O 1 1 -5.736 1.494 5.751 0.00 0.00 0 -ATOM 224 H 1 1 -5.828 0.573 5.396 0.00 0.00 0 -ATOM 225 H 1 1 -6.348 1.890 5.256 0.00 0.00 0 -ATOM 226 O 1 1 -2.978 2.523 5.184 0.00 0.00 0 -ATOM 227 H 1 1 -3.001 2.511 4.198 0.00 0.00 0 -ATOM 228 H 1 1 -3.775 2.162 5.364 0.00 0.00 0 -ATOM 229 O 1 1 -3.382 5.041 1.199 0.00 0.00 0 -ATOM 230 H 1 1 -3.530 4.953 0.237 0.00 0.00 0 -ATOM 231 H 1 1 -3.345 4.100 1.568 0.00 0.00 0 -ATOM 232 O 1 1 -5.717 6.610 2.018 0.00 0.00 0 -ATOM 233 H 1 1 -4.874 6.086 1.774 0.00 0.00 0 -ATOM 234 H 1 1 -5.677 6.469 2.994 0.00 0.00 0 -ATOM 235 O 1 1 -3.302 5.313 5.885 0.00 0.00 0 -ATOM 236 H 1 1 -3.161 5.252 6.714 0.00 0.00 0 -ATOM 237 H 1 1 -3.187 4.244 5.653 0.00 0.00 0 -ATOM 238 O 1 1 -5.516 6.455 4.811 0.00 0.00 0 -ATOM 239 H 1 1 -5.353 7.277 5.262 0.00 0.00 0 -ATOM 240 H 1 1 -4.707 6.244 5.224 0.00 0.00 0 -ATOM 241 O 1 1 -1.159 0.781 1.473 0.00 0.00 0 -ATOM 242 H 1 1 -1.205 1.168 0.455 0.00 0.00 0 -ATOM 243 H 1 1 -0.347 1.217 1.629 0.00 0.00 0 -ATOM 244 O 1 1 1.130 2.167 2.164 0.00 0.00 0 -ATOM 245 H 1 1 1.224 2.469 3.109 0.00 0.00 0 -ATOM 246 H 1 1 1.936 1.753 1.968 0.00 0.00 0 -ATOM 247 O 1 1 -0.710 1.396 5.996 0.00 0.00 0 -ATOM 248 H 1 1 -1.638 1.917 5.829 0.00 0.00 0 -ATOM 249 H 1 1 -0.133 2.126 5.740 0.00 0.00 0 -ATOM 250 O 1 1 1.448 2.960 4.665 0.00 0.00 0 -ATOM 251 H 1 1 1.550 3.832 5.077 0.00 0.00 0 -ATOM 252 H 1 1 2.067 2.437 5.328 0.00 0.00 0 -ATOM 253 O 1 1 1.138 4.858 1.264 0.00 0.00 0 -ATOM 254 H 1 1 0.891 3.984 1.496 0.00 0.00 0 -ATOM 255 H 1 1 0.366 5.172 1.674 0.00 0.00 0 -ATOM 256 O 1 1 -1.010 6.099 2.241 0.00 0.00 0 -ATOM 257 H 1 1 -1.907 5.760 2.224 0.00 0.00 0 -ATOM 258 H 1 1 -1.075 6.015 3.224 0.00 0.00 0 -ATOM 259 O 1 1 1.542 5.143 6.157 0.00 0.00 0 -ATOM 260 H 1 1 1.371 4.766 7.019 0.00 0.00 0 -ATOM 261 H 1 1 2.092 5.812 6.059 0.00 0.00 0 -ATOM 262 O 1 1 -0.952 6.525 5.005 0.00 0.00 0 -ATOM 263 H 1 1 -1.544 5.867 5.556 0.00 0.00 0 -ATOM 264 H 1 1 -0.059 6.242 5.205 0.00 0.00 0 -ATOM 265 O 1 1 3.361 0.795 1.427 0.00 0.00 0 -ATOM 266 H 1 1 3.474 0.806 0.450 0.00 0.00 0 -ATOM 267 H 1 1 3.484 -0.059 1.650 0.00 0.00 0 -ATOM 268 O 1 1 5.618 2.468 1.956 0.00 0.00 0 -ATOM 269 H 1 1 4.708 2.098 1.774 0.00 0.00 0 -ATOM 270 H 1 1 5.533 3.439 1.699 0.00 0.00 0 -ATOM 271 O 1 1 3.356 1.678 6.223 0.00 0.00 0 -ATOM 272 H 1 1 3.753 1.610 7.186 0.00 0.00 0 -ATOM 273 H 1 1 4.168 1.914 5.773 0.00 0.00 0 -ATOM 274 O 1 1 5.474 2.453 4.690 0.00 0.00 0 -ATOM 275 H 1 1 5.518 2.541 3.647 0.00 0.00 0 -ATOM 276 H 1 1 5.641 3.400 4.937 0.00 0.00 0 -ATOM 277 O 1 1 5.561 5.246 1.470 0.00 0.00 0 -ATOM 278 H 1 1 5.554 5.420 0.589 0.00 0.00 0 -ATOM 279 H 1 1 6.359 5.686 1.825 0.00 0.00 0 -ATOM 280 O 1 1 3.330 6.552 2.661 0.00 0.00 0 -ATOM 281 H 1 1 2.806 5.842 2.231 0.00 0.00 0 -ATOM 282 H 1 1 4.203 5.879 2.160 0.00 0.00 0 -ATOM 283 O 1 1 6.001 4.923 5.909 0.00 0.00 0 -ATOM 284 H 1 1 6.062 5.103 6.921 0.00 0.00 0 -ATOM 285 H 1 1 6.757 5.490 5.654 0.00 0.00 0 -ATOM 286 O 1 1 3.684 6.936 5.465 0.00 0.00 0 -ATOM 287 H 1 1 3.723 6.636 4.553 0.00 0.00 0 -ATOM 288 H 1 1 4.501 6.399 5.537 0.00 0.00 0 -END -TITLE Step: 50 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.527 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.559 -6.228 -5.520 0.00 0.00 0 -ATOM 2 H 1 1 -4.860 -5.520 -5.268 0.00 0.00 0 -ATOM 3 H 1 1 -6.396 -5.810 -5.328 0.00 0.00 0 -ATOM 4 O 1 1 -3.422 -4.867 -4.792 0.00 0.00 0 -ATOM 5 H 1 1 -3.102 -4.774 -3.878 0.00 0.00 0 -ATOM 6 H 1 1 -3.439 -3.978 -5.256 0.00 0.00 0 -ATOM 7 O 1 1 -5.402 -5.876 -1.787 0.00 0.00 0 -ATOM 8 H 1 1 -6.290 -5.686 -2.182 0.00 0.00 0 -ATOM 9 H 1 1 -5.641 -5.798 -0.804 0.00 0.00 0 -ATOM 10 O 1 1 -2.780 -5.137 -2.159 0.00 0.00 0 -ATOM 11 H 1 1 -3.662 -5.437 -1.829 0.00 0.00 0 -ATOM 12 H 1 1 -2.881 -4.172 -1.889 0.00 0.00 0 -ATOM 13 O 1 1 -3.233 -2.525 -5.997 0.00 0.00 0 -ATOM 14 H 1 1 -2.275 -2.252 -5.855 0.00 0.00 0 -ATOM 15 H 1 1 -3.215 -2.362 -6.950 0.00 0.00 0 -ATOM 16 O 1 1 -5.834 -1.887 -4.814 0.00 0.00 0 -ATOM 17 H 1 1 -4.887 -2.105 -4.980 0.00 0.00 0 -ATOM 18 H 1 1 -5.659 -1.846 -3.908 0.00 0.00 0 -ATOM 19 O 1 1 -2.954 -2.623 -1.450 0.00 0.00 0 -ATOM 20 H 1 1 -2.269 -1.927 -1.738 0.00 0.00 0 -ATOM 21 H 1 1 -3.020 -2.309 -0.525 0.00 0.00 0 -ATOM 22 O 1 1 -5.403 -1.425 -2.247 0.00 0.00 0 -ATOM 23 H 1 1 -4.623 -1.954 -1.893 0.00 0.00 0 -ATOM 24 H 1 1 -6.203 -1.926 -2.015 0.00 0.00 0 -ATOM 25 O 1 1 -1.351 -6.346 -6.033 0.00 0.00 0 -ATOM 26 H 1 1 -2.171 -5.883 -5.714 0.00 0.00 0 -ATOM 27 H 1 1 -1.411 -6.103 -6.913 0.00 0.00 0 -ATOM 28 O 1 1 1.117 -5.348 -5.201 0.00 0.00 0 -ATOM 29 H 1 1 0.250 -5.765 -5.479 0.00 0.00 0 -ATOM 30 H 1 1 0.884 -5.300 -4.244 0.00 0.00 0 -ATOM 31 O 1 1 -0.887 -6.823 -1.074 0.00 0.00 0 -ATOM 32 H 1 1 -1.651 -6.242 -1.380 0.00 0.00 0 -ATOM 33 H 1 1 -1.016 -6.834 -0.061 0.00 0.00 0 -ATOM 34 O 1 1 0.764 -5.124 -2.575 0.00 0.00 0 -ATOM 35 H 1 1 0.160 -5.816 -2.130 0.00 0.00 0 -ATOM 36 H 1 1 1.665 -5.383 -2.145 0.00 0.00 0 -ATOM 37 O 1 1 1.492 -2.565 -5.892 0.00 0.00 0 -ATOM 38 H 1 1 1.486 -3.532 -5.959 0.00 0.00 0 -ATOM 39 H 1 1 1.115 -2.576 -6.808 0.00 0.00 0 -ATOM 40 O 1 1 -0.835 -1.336 -5.051 0.00 0.00 0 -ATOM 41 H 1 1 0.015 -1.822 -5.173 0.00 0.00 0 -ATOM 42 H 1 1 -0.833 -1.238 -4.070 0.00 0.00 0 -ATOM 43 O 1 1 0.949 -2.673 -1.242 0.00 0.00 0 -ATOM 44 H 1 1 0.814 -3.551 -1.792 0.00 0.00 0 -ATOM 45 H 1 1 1.688 -2.161 -1.599 0.00 0.00 0 -ATOM 46 O 1 1 -1.075 -1.043 -2.282 0.00 0.00 0 -ATOM 47 H 1 1 -0.199 -1.434 -2.013 0.00 0.00 0 -ATOM 48 H 1 1 -1.061 -0.086 -2.009 0.00 0.00 0 -ATOM 49 O 1 1 3.259 -6.815 -6.085 0.00 0.00 0 -ATOM 50 H 1 1 2.548 -6.220 -5.748 0.00 0.00 0 -ATOM 51 H 1 1 3.320 -6.497 -7.042 0.00 0.00 0 -ATOM 52 O 1 1 5.453 -5.626 -5.041 0.00 0.00 0 -ATOM 53 H 1 1 4.579 -5.945 -5.375 0.00 0.00 0 -ATOM 54 H 1 1 5.507 -4.715 -5.401 0.00 0.00 0 -ATOM 55 O 1 1 3.104 -6.139 -1.291 0.00 0.00 0 -ATOM 56 H 1 1 3.248 -7.078 -1.584 0.00 0.00 0 -ATOM 57 H 1 1 3.212 -6.237 -0.333 0.00 0.00 0 -ATOM 58 O 1 1 5.506 -5.275 -2.339 0.00 0.00 0 -ATOM 59 H 1 1 5.418 -5.452 -3.268 0.00 0.00 0 -ATOM 60 H 1 1 4.645 -5.606 -2.082 0.00 0.00 0 -ATOM 61 O 1 1 5.583 -2.842 -5.766 0.00 0.00 0 -ATOM 62 H 1 1 6.334 -2.482 -5.357 0.00 0.00 0 -ATOM 63 H 1 1 5.011 -2.129 -5.301 0.00 0.00 0 -ATOM 64 O 1 1 3.719 -1.225 -4.664 0.00 0.00 0 -ATOM 65 H 1 1 2.971 -1.869 -4.816 0.00 0.00 0 -ATOM 66 H 1 1 3.403 -1.327 -3.703 0.00 0.00 0 -ATOM 67 O 1 1 5.689 -2.646 -1.421 0.00 0.00 0 -ATOM 68 H 1 1 5.840 -3.616 -1.677 0.00 0.00 0 -ATOM 69 H 1 1 5.663 -2.667 -0.437 0.00 0.00 0 -ATOM 70 O 1 1 3.329 -1.499 -2.142 0.00 0.00 0 -ATOM 71 H 1 1 4.119 -1.599 -1.694 0.00 0.00 0 -ATOM 72 H 1 1 3.459 -0.522 -1.982 0.00 0.00 0 -ATOM 73 O 1 1 -5.783 1.292 -5.955 0.00 0.00 0 -ATOM 74 H 1 1 -5.863 0.343 -5.836 0.00 0.00 0 -ATOM 75 H 1 1 -5.821 1.308 -6.925 0.00 0.00 0 -ATOM 76 O 1 1 -3.682 2.612 -5.035 0.00 0.00 0 -ATOM 77 H 1 1 -4.455 2.223 -5.437 0.00 0.00 0 -ATOM 78 H 1 1 -2.942 1.946 -5.353 0.00 0.00 0 -ATOM 79 O 1 1 -5.605 1.222 -1.519 0.00 0.00 0 -ATOM 80 H 1 1 -5.754 0.332 -1.905 0.00 0.00 0 -ATOM 81 H 1 1 -6.340 1.736 -1.865 0.00 0.00 0 -ATOM 82 O 1 1 -3.368 2.530 -2.484 0.00 0.00 0 -ATOM 83 H 1 1 -3.528 2.565 -3.459 0.00 0.00 0 -ATOM 84 H 1 1 -4.240 2.040 -2.364 0.00 0.00 0 -ATOM 85 O 1 1 -3.520 5.386 -5.656 0.00 0.00 0 -ATOM 86 H 1 1 -3.763 4.465 -5.354 0.00 0.00 0 -ATOM 87 H 1 1 -4.199 5.730 -5.135 0.00 0.00 0 -ATOM 88 O 1 1 -5.787 6.976 -4.567 0.00 0.00 0 -ATOM 89 H 1 1 -5.719 7.825 -5.059 0.00 0.00 0 -ATOM 90 H 1 1 -5.707 7.160 -3.622 0.00 0.00 0 -ATOM 91 O 1 1 -3.396 5.013 -1.455 0.00 0.00 0 -ATOM 92 H 1 1 -3.167 4.090 -1.740 0.00 0.00 0 -ATOM 93 H 1 1 -2.647 5.455 -1.815 0.00 0.00 0 -ATOM 94 O 1 1 -5.509 6.854 -1.870 0.00 0.00 0 -ATOM 95 H 1 1 -5.131 7.730 -1.650 0.00 0.00 0 -ATOM 96 H 1 1 -4.704 6.315 -1.608 0.00 0.00 0 -ATOM 97 O 1 1 -1.405 1.179 -6.037 0.00 0.00 0 -ATOM 98 H 1 1 -1.332 0.202 -5.741 0.00 0.00 0 -ATOM 99 H 1 1 -1.067 1.197 -6.987 0.00 0.00 0 -ATOM 100 O 1 1 1.015 2.182 -5.113 0.00 0.00 0 -ATOM 101 H 1 1 0.110 2.088 -5.373 0.00 0.00 0 -ATOM 102 H 1 1 0.986 3.005 -5.595 0.00 0.00 0 -ATOM 103 O 1 1 -1.226 1.523 -1.212 0.00 0.00 0 -ATOM 104 H 1 1 -1.866 1.874 -1.841 0.00 0.00 0 -ATOM 105 H 1 1 -0.478 2.087 -1.541 0.00 0.00 0 -ATOM 106 O 1 1 1.096 2.677 -2.440 0.00 0.00 0 -ATOM 107 H 1 1 1.020 2.515 -3.418 0.00 0.00 0 -ATOM 108 H 1 1 1.314 3.679 -2.494 0.00 0.00 0 -ATOM 109 O 1 1 1.320 4.960 -5.839 0.00 0.00 0 -ATOM 110 H 1 1 0.705 5.603 -5.393 0.00 0.00 0 -ATOM 111 H 1 1 2.120 5.375 -5.436 0.00 0.00 0 -ATOM 112 O 1 1 -1.143 6.647 -5.290 0.00 0.00 0 -ATOM 113 H 1 1 -1.434 7.568 -5.544 0.00 0.00 0 -ATOM 114 H 1 1 -1.976 6.224 -5.542 0.00 0.00 0 -ATOM 115 O 1 1 1.216 5.564 -1.461 0.00 0.00 0 -ATOM 116 H 1 1 0.295 5.905 -1.549 0.00 0.00 0 -ATOM 117 H 1 1 1.243 5.289 -0.492 0.00 0.00 0 -ATOM 118 O 1 1 -1.374 6.485 -2.192 0.00 0.00 0 -ATOM 119 H 1 1 -1.158 7.332 -1.804 0.00 0.00 0 -ATOM 120 H 1 1 -1.135 6.757 -3.099 0.00 0.00 0 -ATOM 121 O 1 1 3.513 1.293 -5.650 0.00 0.00 0 -ATOM 122 H 1 1 3.384 0.392 -5.336 0.00 0.00 0 -ATOM 123 H 1 1 2.613 1.463 -5.423 0.00 0.00 0 -ATOM 124 O 1 1 5.744 2.924 -4.735 0.00 0.00 0 -ATOM 125 H 1 1 6.343 2.370 -5.249 0.00 0.00 0 -ATOM 126 H 1 1 4.927 2.443 -5.063 0.00 0.00 0 -ATOM 127 O 1 1 3.634 1.313 -1.230 0.00 0.00 0 -ATOM 128 H 1 1 2.897 1.780 -1.560 0.00 0.00 0 -ATOM 129 H 1 1 4.423 1.828 -1.429 0.00 0.00 0 -ATOM 130 O 1 1 5.896 2.897 -2.047 0.00 0.00 0 -ATOM 131 H 1 1 5.888 2.970 -3.042 0.00 0.00 0 -ATOM 132 H 1 1 5.922 3.819 -1.687 0.00 0.00 0 -ATOM 133 O 1 1 5.947 5.377 -5.970 0.00 0.00 0 -ATOM 134 H 1 1 6.613 5.970 -5.588 0.00 0.00 0 -ATOM 135 H 1 1 5.959 4.544 -5.442 0.00 0.00 0 -ATOM 136 O 1 1 3.429 6.384 -4.989 0.00 0.00 0 -ATOM 137 H 1 1 3.514 7.331 -5.348 0.00 0.00 0 -ATOM 138 H 1 1 4.217 6.219 -5.575 0.00 0.00 0 -ATOM 139 O 1 1 5.558 5.831 -1.089 0.00 0.00 0 -ATOM 140 H 1 1 6.317 6.289 -1.552 0.00 0.00 0 -ATOM 141 H 1 1 4.757 6.330 -1.482 0.00 0.00 0 -ATOM 142 O 1 1 3.562 7.052 -2.382 0.00 0.00 0 -ATOM 143 H 1 1 2.682 6.693 -2.086 0.00 0.00 0 -ATOM 144 H 1 1 3.487 6.745 -3.332 0.00 0.00 0 -ATOM 145 O 1 1 -5.834 -6.506 0.964 0.00 0.00 0 -ATOM 146 H 1 1 -6.758 -6.169 1.207 0.00 0.00 0 -ATOM 147 H 1 1 -5.897 -7.472 1.296 0.00 0.00 0 -ATOM 148 O 1 1 -3.691 -5.236 1.922 0.00 0.00 0 -ATOM 149 H 1 1 -4.394 -5.744 1.472 0.00 0.00 0 -ATOM 150 H 1 1 -2.981 -5.864 1.783 0.00 0.00 0 -ATOM 151 O 1 1 -5.569 -6.377 6.035 0.00 0.00 0 -ATOM 152 H 1 1 -5.539 -6.391 7.052 0.00 0.00 0 -ATOM 153 H 1 1 -6.365 -5.787 5.891 0.00 0.00 0 -ATOM 154 O 1 1 -3.870 -4.843 4.873 0.00 0.00 0 -ATOM 155 H 1 1 -4.167 -5.010 3.996 0.00 0.00 0 -ATOM 156 H 1 1 -4.439 -5.556 5.272 0.00 0.00 0 -ATOM 157 O 1 1 -3.383 -2.633 1.223 0.00 0.00 0 -ATOM 158 H 1 1 -3.353 -3.549 1.537 0.00 0.00 0 -ATOM 159 H 1 1 -2.674 -2.480 1.875 0.00 0.00 0 -ATOM 160 O 1 1 -5.784 -1.567 2.203 0.00 0.00 0 -ATOM 161 H 1 1 -4.965 -1.873 1.728 0.00 0.00 0 -ATOM 162 H 1 1 -5.805 -0.669 1.767 0.00 0.00 0 -ATOM 163 O 1 1 -3.392 -2.294 5.715 0.00 0.00 0 -ATOM 164 H 1 1 -3.378 -3.254 5.574 0.00 0.00 0 -ATOM 165 H 1 1 -2.463 -2.129 5.433 0.00 0.00 0 -ATOM 166 O 1 1 -5.711 -1.022 4.749 0.00 0.00 0 -ATOM 167 H 1 1 -5.839 -1.238 3.789 0.00 0.00 0 -ATOM 168 H 1 1 -4.945 -1.556 4.938 0.00 0.00 0 -ATOM 169 O 1 1 -1.869 -7.046 1.891 0.00 0.00 0 -ATOM 170 H 1 1 -1.069 -6.657 2.265 0.00 0.00 0 -ATOM 171 H 1 1 -1.520 -7.930 1.906 0.00 0.00 0 -ATOM 172 O 1 1 1.084 -5.584 2.503 0.00 0.00 0 -ATOM 173 H 1 1 1.077 -5.391 3.485 0.00 0.00 0 -ATOM 174 H 1 1 1.949 -5.953 2.451 0.00 0.00 0 -ATOM 175 O 1 1 -1.501 -6.380 5.554 0.00 0.00 0 -ATOM 176 H 1 1 -2.380 -6.102 5.245 0.00 0.00 0 -ATOM 177 H 1 1 -1.538 -7.379 5.402 0.00 0.00 0 -ATOM 178 O 1 1 0.833 -5.176 5.035 0.00 0.00 0 -ATOM 179 H 1 1 0.040 -5.693 5.234 0.00 0.00 0 -ATOM 180 H 1 1 0.930 -4.417 5.638 0.00 0.00 0 -ATOM 181 O 1 1 1.070 -2.837 1.437 0.00 0.00 0 -ATOM 182 H 1 1 0.868 -2.771 0.403 0.00 0.00 0 -ATOM 183 H 1 1 1.182 -3.750 1.642 0.00 0.00 0 -ATOM 184 O 1 1 -1.309 -1.681 2.405 0.00 0.00 0 -ATOM 185 H 1 1 -0.450 -2.166 2.013 0.00 0.00 0 -ATOM 186 H 1 1 -1.326 -0.699 1.975 0.00 0.00 0 -ATOM 187 O 1 1 1.133 -2.573 6.091 0.00 0.00 0 -ATOM 188 H 1 1 0.230 -2.203 5.807 0.00 0.00 0 -ATOM 189 H 1 1 1.795 -1.987 5.575 0.00 0.00 0 -ATOM 190 O 1 1 -0.872 -1.206 5.123 0.00 0.00 0 -ATOM 191 H 1 1 -0.809 -1.028 4.209 0.00 0.00 0 -ATOM 192 H 1 1 -0.762 -0.215 5.174 0.00 0.00 0 -ATOM 193 O 1 1 3.333 -6.745 1.209 0.00 0.00 0 -ATOM 194 H 1 1 4.200 -6.377 1.534 0.00 0.00 0 -ATOM 195 H 1 1 3.199 -7.649 1.629 0.00 0.00 0 -ATOM 196 O 1 1 5.617 -5.457 2.139 0.00 0.00 0 -ATOM 197 H 1 1 5.660 -5.137 3.061 0.00 0.00 0 -ATOM 198 H 1 1 5.532 -4.524 1.759 0.00 0.00 0 -ATOM 199 O 1 1 3.330 -6.066 5.843 0.00 0.00 0 -ATOM 200 H 1 1 2.373 -5.790 5.737 0.00 0.00 0 -ATOM 201 H 1 1 3.310 -7.077 5.645 0.00 0.00 0 -ATOM 202 O 1 1 5.751 -4.965 4.888 0.00 0.00 0 -ATOM 203 H 1 1 5.001 -5.281 5.423 0.00 0.00 0 -ATOM 204 H 1 1 5.585 -4.070 5.012 0.00 0.00 0 -ATOM 205 O 1 1 5.560 -2.951 1.301 0.00 0.00 0 -ATOM 206 H 1 1 6.256 -2.369 1.631 0.00 0.00 0 -ATOM 207 H 1 1 4.788 -2.487 1.820 0.00 0.00 0 -ATOM 208 O 1 1 3.404 -1.915 2.306 0.00 0.00 0 -ATOM 209 H 1 1 2.537 -2.376 2.180 0.00 0.00 0 -ATOM 210 H 1 1 3.278 -1.557 3.230 0.00 0.00 0 -ATOM 211 O 1 1 5.458 -2.207 6.050 0.00 0.00 0 -ATOM 212 H 1 1 5.561 -2.528 6.984 0.00 0.00 0 -ATOM 213 H 1 1 6.331 -1.820 5.783 0.00 0.00 0 -ATOM 214 O 1 1 3.059 -1.014 4.852 0.00 0.00 0 -ATOM 215 H 1 1 3.761 -1.319 5.478 0.00 0.00 0 -ATOM 216 H 1 1 3.125 -0.101 5.169 0.00 0.00 0 -ATOM 217 O 1 1 -5.663 1.084 1.306 0.00 0.00 0 -ATOM 218 H 1 1 -5.697 1.177 0.342 0.00 0.00 0 -ATOM 219 H 1 1 -6.412 1.633 1.544 0.00 0.00 0 -ATOM 220 O 1 1 -3.242 2.382 2.261 0.00 0.00 0 -ATOM 221 H 1 1 -3.934 1.744 2.057 0.00 0.00 0 -ATOM 222 H 1 1 -2.572 1.757 1.888 0.00 0.00 0 -ATOM 223 O 1 1 -5.727 1.488 5.712 0.00 0.00 0 -ATOM 224 H 1 1 -5.817 0.576 5.250 0.00 0.00 0 -ATOM 225 H 1 1 -6.422 2.019 5.251 0.00 0.00 0 -ATOM 226 O 1 1 -3.000 2.530 5.154 0.00 0.00 0 -ATOM 227 H 1 1 -3.045 2.593 4.156 0.00 0.00 0 -ATOM 228 H 1 1 -3.825 2.019 5.287 0.00 0.00 0 -ATOM 229 O 1 1 -3.394 5.031 1.208 0.00 0.00 0 -ATOM 230 H 1 1 -3.545 5.012 0.264 0.00 0.00 0 -ATOM 231 H 1 1 -3.352 4.115 1.537 0.00 0.00 0 -ATOM 232 O 1 1 -5.707 6.599 2.009 0.00 0.00 0 -ATOM 233 H 1 1 -4.902 6.121 1.758 0.00 0.00 0 -ATOM 234 H 1 1 -5.710 6.507 3.001 0.00 0.00 0 -ATOM 235 O 1 1 -3.312 5.298 5.841 0.00 0.00 0 -ATOM 236 H 1 1 -3.022 5.299 6.846 0.00 0.00 0 -ATOM 237 H 1 1 -3.207 4.395 5.640 0.00 0.00 0 -ATOM 238 O 1 1 -5.509 6.470 4.790 0.00 0.00 0 -ATOM 239 H 1 1 -5.376 7.326 5.200 0.00 0.00 0 -ATOM 240 H 1 1 -4.571 6.216 5.072 0.00 0.00 0 -ATOM 241 O 1 1 -1.169 0.787 1.470 0.00 0.00 0 -ATOM 242 H 1 1 -1.269 1.166 0.526 0.00 0.00 0 -ATOM 243 H 1 1 -0.242 1.132 1.530 0.00 0.00 0 -ATOM 244 O 1 1 1.111 2.169 2.163 0.00 0.00 0 -ATOM 245 H 1 1 1.237 2.482 3.138 0.00 0.00 0 -ATOM 246 H 1 1 1.975 1.675 1.900 0.00 0.00 0 -ATOM 247 O 1 1 -0.719 1.398 5.971 0.00 0.00 0 -ATOM 248 H 1 1 -1.563 1.897 5.848 0.00 0.00 0 -ATOM 249 H 1 1 -0.096 2.065 5.685 0.00 0.00 0 -ATOM 250 O 1 1 1.465 2.951 4.646 0.00 0.00 0 -ATOM 251 H 1 1 1.589 3.828 5.043 0.00 0.00 0 -ATOM 252 H 1 1 2.140 2.480 5.198 0.00 0.00 0 -ATOM 253 O 1 1 1.144 4.851 1.243 0.00 0.00 0 -ATOM 254 H 1 1 0.861 3.950 1.448 0.00 0.00 0 -ATOM 255 H 1 1 0.377 5.281 1.670 0.00 0.00 0 -ATOM 256 O 1 1 -1.005 6.088 2.227 0.00 0.00 0 -ATOM 257 H 1 1 -1.935 5.839 2.221 0.00 0.00 0 -ATOM 258 H 1 1 -1.059 6.105 3.227 0.00 0.00 0 -ATOM 259 O 1 1 1.529 5.142 6.135 0.00 0.00 0 -ATOM 260 H 1 1 1.469 4.807 7.023 0.00 0.00 0 -ATOM 261 H 1 1 2.180 5.904 6.005 0.00 0.00 0 -ATOM 262 O 1 1 -0.959 6.511 4.977 0.00 0.00 0 -ATOM 263 H 1 1 -1.560 6.036 5.503 0.00 0.00 0 -ATOM 264 H 1 1 -0.091 6.205 5.290 0.00 0.00 0 -ATOM 265 O 1 1 3.351 0.801 1.407 0.00 0.00 0 -ATOM 266 H 1 1 3.485 0.778 0.493 0.00 0.00 0 -ATOM 267 H 1 1 3.607 -0.124 1.704 0.00 0.00 0 -ATOM 268 O 1 1 5.603 2.483 1.936 0.00 0.00 0 -ATOM 269 H 1 1 4.746 2.128 1.755 0.00 0.00 0 -ATOM 270 H 1 1 5.571 3.405 1.627 0.00 0.00 0 -ATOM 271 O 1 1 3.339 1.689 6.196 0.00 0.00 0 -ATOM 272 H 1 1 3.716 1.560 7.127 0.00 0.00 0 -ATOM 273 H 1 1 4.178 1.889 5.718 0.00 0.00 0 -ATOM 274 O 1 1 5.478 2.470 4.681 0.00 0.00 0 -ATOM 275 H 1 1 5.592 2.466 3.682 0.00 0.00 0 -ATOM 276 H 1 1 5.762 3.413 4.920 0.00 0.00 0 -ATOM 277 O 1 1 5.547 5.239 1.468 0.00 0.00 0 -ATOM 278 H 1 1 5.572 5.411 0.505 0.00 0.00 0 -ATOM 279 H 1 1 6.347 5.777 1.767 0.00 0.00 0 -ATOM 280 O 1 1 3.335 6.544 2.624 0.00 0.00 0 -ATOM 281 H 1 1 2.719 5.916 2.271 0.00 0.00 0 -ATOM 282 H 1 1 4.122 5.971 2.213 0.00 0.00 0 -ATOM 283 O 1 1 5.992 4.924 5.876 0.00 0.00 0 -ATOM 284 H 1 1 6.105 5.036 6.841 0.00 0.00 0 -ATOM 285 H 1 1 6.741 5.425 5.591 0.00 0.00 0 -ATOM 286 O 1 1 3.680 6.945 5.419 0.00 0.00 0 -ATOM 287 H 1 1 3.685 6.597 4.516 0.00 0.00 0 -ATOM 288 H 1 1 4.439 6.408 5.483 0.00 0.00 0 -END -TITLE Step: 60 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.430 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.551 -6.222 -5.469 0.00 0.00 0 -ATOM 2 H 1 1 -4.889 -5.481 -5.375 0.00 0.00 0 -ATOM 3 H 1 1 -6.399 -5.778 -5.249 0.00 0.00 0 -ATOM 4 O 1 1 -3.418 -4.869 -4.765 0.00 0.00 0 -ATOM 5 H 1 1 -3.018 -4.752 -3.833 0.00 0.00 0 -ATOM 6 H 1 1 -3.454 -3.981 -5.211 0.00 0.00 0 -ATOM 7 O 1 1 -5.393 -5.884 -1.756 0.00 0.00 0 -ATOM 8 H 1 1 -6.451 -5.691 -2.265 0.00 0.00 0 -ATOM 9 H 1 1 -5.607 -5.770 -0.891 0.00 0.00 0 -ATOM 10 O 1 1 -2.789 -5.125 -2.138 0.00 0.00 0 -ATOM 11 H 1 1 -3.619 -5.526 -1.807 0.00 0.00 0 -ATOM 12 H 1 1 -2.867 -4.177 -1.905 0.00 0.00 0 -ATOM 13 O 1 1 -3.237 -2.525 -5.944 0.00 0.00 0 -ATOM 14 H 1 1 -2.285 -2.280 -5.773 0.00 0.00 0 -ATOM 15 H 1 1 -3.205 -2.367 -6.895 0.00 0.00 0 -ATOM 16 O 1 1 -5.846 -1.882 -4.795 0.00 0.00 0 -ATOM 17 H 1 1 -4.802 -2.146 -5.009 0.00 0.00 0 -ATOM 18 H 1 1 -5.714 -1.881 -3.665 0.00 0.00 0 -ATOM 19 O 1 1 -2.956 -2.628 -1.454 0.00 0.00 0 -ATOM 20 H 1 1 -2.272 -2.025 -1.757 0.00 0.00 0 -ATOM 21 H 1 1 -3.065 -2.353 -0.496 0.00 0.00 0 -ATOM 22 O 1 1 -5.402 -1.419 -2.229 0.00 0.00 0 -ATOM 23 H 1 1 -4.636 -2.007 -1.912 0.00 0.00 0 -ATOM 24 H 1 1 -6.196 -1.886 -2.026 0.00 0.00 0 -ATOM 25 O 1 1 -1.352 -6.349 -5.972 0.00 0.00 0 -ATOM 26 H 1 1 -2.189 -5.862 -5.649 0.00 0.00 0 -ATOM 27 H 1 1 -1.351 -6.086 -6.895 0.00 0.00 0 -ATOM 28 O 1 1 1.104 -5.352 -5.165 0.00 0.00 0 -ATOM 29 H 1 1 0.343 -5.775 -5.478 0.00 0.00 0 -ATOM 30 H 1 1 0.963 -5.324 -4.224 0.00 0.00 0 -ATOM 31 O 1 1 -0.886 -6.813 -1.082 0.00 0.00 0 -ATOM 32 H 1 1 -1.627 -6.346 -1.441 0.00 0.00 0 -ATOM 33 H 1 1 -1.080 -6.821 -0.081 0.00 0.00 0 -ATOM 34 O 1 1 0.753 -5.133 -2.550 0.00 0.00 0 -ATOM 35 H 1 1 0.268 -5.750 -2.127 0.00 0.00 0 -ATOM 36 H 1 1 1.600 -5.363 -2.162 0.00 0.00 0 -ATOM 37 O 1 1 1.483 -2.558 -5.862 0.00 0.00 0 -ATOM 38 H 1 1 1.473 -3.554 -5.894 0.00 0.00 0 -ATOM 39 H 1 1 1.076 -2.453 -6.720 0.00 0.00 0 -ATOM 40 O 1 1 -0.842 -1.329 -5.027 0.00 0.00 0 -ATOM 41 H 1 1 -0.051 -1.795 -5.140 0.00 0.00 0 -ATOM 42 H 1 1 -0.835 -1.320 -4.063 0.00 0.00 0 -ATOM 43 O 1 1 0.950 -2.704 -1.243 0.00 0.00 0 -ATOM 44 H 1 1 0.947 -3.398 -1.847 0.00 0.00 0 -ATOM 45 H 1 1 1.695 -2.190 -1.582 0.00 0.00 0 -ATOM 46 O 1 1 -1.084 -1.040 -2.261 0.00 0.00 0 -ATOM 47 H 1 1 -0.071 -1.446 -1.986 0.00 0.00 0 -ATOM 48 H 1 1 -0.958 -0.169 -2.017 0.00 0.00 0 -ATOM 49 O 1 1 3.259 -6.815 -6.045 0.00 0.00 0 -ATOM 50 H 1 1 2.573 -6.176 -5.640 0.00 0.00 0 -ATOM 51 H 1 1 3.304 -6.544 -6.900 0.00 0.00 0 -ATOM 52 O 1 1 5.464 -5.612 -5.012 0.00 0.00 0 -ATOM 53 H 1 1 4.437 -5.971 -5.399 0.00 0.00 0 -ATOM 54 H 1 1 5.504 -4.761 -5.403 0.00 0.00 0 -ATOM 55 O 1 1 3.114 -6.158 -1.298 0.00 0.00 0 -ATOM 56 H 1 1 3.283 -7.112 -1.547 0.00 0.00 0 -ATOM 57 H 1 1 3.187 -6.241 -0.350 0.00 0.00 0 -ATOM 58 O 1 1 5.506 -5.276 -2.318 0.00 0.00 0 -ATOM 59 H 1 1 5.527 -5.491 -3.242 0.00 0.00 0 -ATOM 60 H 1 1 4.593 -5.623 -2.062 0.00 0.00 0 -ATOM 61 O 1 1 5.578 -2.831 -5.730 0.00 0.00 0 -ATOM 62 H 1 1 6.449 -2.501 -5.340 0.00 0.00 0 -ATOM 63 H 1 1 5.008 -2.186 -5.216 0.00 0.00 0 -ATOM 64 O 1 1 3.731 -1.233 -4.651 0.00 0.00 0 -ATOM 65 H 1 1 3.012 -1.699 -4.882 0.00 0.00 0 -ATOM 66 H 1 1 3.427 -1.178 -3.698 0.00 0.00 0 -ATOM 67 O 1 1 5.699 -2.638 -1.403 0.00 0.00 0 -ATOM 68 H 1 1 5.844 -3.642 -1.724 0.00 0.00 0 -ATOM 69 H 1 1 5.574 -2.750 -0.412 0.00 0.00 0 -ATOM 70 O 1 1 3.345 -1.496 -2.117 0.00 0.00 0 -ATOM 71 H 1 1 4.171 -1.766 -1.691 0.00 0.00 0 -ATOM 72 H 1 1 3.300 -0.491 -1.935 0.00 0.00 0 -ATOM 73 O 1 1 -5.790 1.292 -5.921 0.00 0.00 0 -ATOM 74 H 1 1 -5.802 0.353 -5.837 0.00 0.00 0 -ATOM 75 H 1 1 -5.900 1.352 -6.889 0.00 0.00 0 -ATOM 76 O 1 1 -3.691 2.614 -4.981 0.00 0.00 0 -ATOM 77 H 1 1 -4.431 2.239 -5.489 0.00 0.00 0 -ATOM 78 H 1 1 -2.976 2.071 -5.275 0.00 0.00 0 -ATOM 79 O 1 1 -5.611 1.229 -1.520 0.00 0.00 0 -ATOM 80 H 1 1 -5.756 0.367 -1.877 0.00 0.00 0 -ATOM 81 H 1 1 -6.324 1.794 -1.909 0.00 0.00 0 -ATOM 82 O 1 1 -3.381 2.533 -2.459 0.00 0.00 0 -ATOM 83 H 1 1 -3.397 2.599 -3.488 0.00 0.00 0 -ATOM 84 H 1 1 -4.125 1.973 -2.268 0.00 0.00 0 -ATOM 85 O 1 1 -3.505 5.393 -5.612 0.00 0.00 0 -ATOM 86 H 1 1 -3.769 4.304 -5.310 0.00 0.00 0 -ATOM 87 H 1 1 -4.263 5.742 -5.163 0.00 0.00 0 -ATOM 88 O 1 1 -5.776 6.960 -4.539 0.00 0.00 0 -ATOM 89 H 1 1 -5.735 7.897 -5.098 0.00 0.00 0 -ATOM 90 H 1 1 -5.744 7.324 -3.633 0.00 0.00 0 -ATOM 91 O 1 1 -3.388 5.010 -1.456 0.00 0.00 0 -ATOM 92 H 1 1 -3.170 4.151 -1.697 0.00 0.00 0 -ATOM 93 H 1 1 -2.579 5.475 -1.791 0.00 0.00 0 -ATOM 94 O 1 1 -5.495 6.864 -1.870 0.00 0.00 0 -ATOM 95 H 1 1 -5.188 7.679 -1.683 0.00 0.00 0 -ATOM 96 H 1 1 -4.680 6.233 -1.576 0.00 0.00 0 -ATOM 97 O 1 1 -1.416 1.183 -6.003 0.00 0.00 0 -ATOM 98 H 1 1 -1.333 0.274 -5.784 0.00 0.00 0 -ATOM 99 H 1 1 -1.064 1.159 -6.889 0.00 0.00 0 -ATOM 100 O 1 1 1.013 2.173 -5.102 0.00 0.00 0 -ATOM 101 H 1 1 0.006 2.024 -5.288 0.00 0.00 0 -ATOM 102 H 1 1 1.047 3.058 -5.559 0.00 0.00 0 -ATOM 103 O 1 1 -1.210 1.532 -1.204 0.00 0.00 0 -ATOM 104 H 1 1 -1.908 1.831 -1.840 0.00 0.00 0 -ATOM 105 H 1 1 -0.476 2.063 -1.440 0.00 0.00 0 -ATOM 106 O 1 1 1.107 2.681 -2.431 0.00 0.00 0 -ATOM 107 H 1 1 1.068 2.461 -3.380 0.00 0.00 0 -ATOM 108 H 1 1 1.283 3.705 -2.473 0.00 0.00 0 -ATOM 109 O 1 1 1.298 4.964 -5.793 0.00 0.00 0 -ATOM 110 H 1 1 0.727 5.553 -5.364 0.00 0.00 0 -ATOM 111 H 1 1 2.178 5.306 -5.397 0.00 0.00 0 -ATOM 112 O 1 1 -1.132 6.656 -5.263 0.00 0.00 0 -ATOM 113 H 1 1 -1.398 7.483 -5.468 0.00 0.00 0 -ATOM 114 H 1 1 -1.923 6.222 -5.524 0.00 0.00 0 -ATOM 115 O 1 1 1.202 5.549 -1.459 0.00 0.00 0 -ATOM 116 H 1 1 0.266 5.851 -1.572 0.00 0.00 0 -ATOM 117 H 1 1 1.257 5.334 -0.419 0.00 0.00 0 -ATOM 118 O 1 1 -1.361 6.485 -2.171 0.00 0.00 0 -ATOM 119 H 1 1 -1.057 7.408 -1.647 0.00 0.00 0 -ATOM 120 H 1 1 -1.218 6.702 -3.147 0.00 0.00 0 -ATOM 121 O 1 1 3.510 1.285 -5.608 0.00 0.00 0 -ATOM 122 H 1 1 3.470 0.378 -5.359 0.00 0.00 0 -ATOM 123 H 1 1 2.503 1.587 -5.454 0.00 0.00 0 -ATOM 124 O 1 1 5.752 2.905 -4.704 0.00 0.00 0 -ATOM 125 H 1 1 6.421 2.422 -5.184 0.00 0.00 0 -ATOM 126 H 1 1 4.924 2.484 -4.968 0.00 0.00 0 -ATOM 127 O 1 1 3.640 1.303 -1.213 0.00 0.00 0 -ATOM 128 H 1 1 2.943 1.774 -1.534 0.00 0.00 0 -ATOM 129 H 1 1 4.363 1.814 -1.415 0.00 0.00 0 -ATOM 130 O 1 1 5.880 2.888 -2.044 0.00 0.00 0 -ATOM 131 H 1 1 5.886 3.035 -3.063 0.00 0.00 0 -ATOM 132 H 1 1 5.905 3.821 -1.674 0.00 0.00 0 -ATOM 133 O 1 1 5.955 5.380 -5.935 0.00 0.00 0 -ATOM 134 H 1 1 6.675 6.013 -5.533 0.00 0.00 0 -ATOM 135 H 1 1 5.864 4.543 -5.304 0.00 0.00 0 -ATOM 136 O 1 1 3.422 6.402 -4.982 0.00 0.00 0 -ATOM 137 H 1 1 3.421 7.296 -5.293 0.00 0.00 0 -ATOM 138 H 1 1 4.278 6.107 -5.557 0.00 0.00 0 -ATOM 139 O 1 1 5.571 5.847 -1.078 0.00 0.00 0 -ATOM 140 H 1 1 6.290 6.336 -1.521 0.00 0.00 0 -ATOM 141 H 1 1 4.839 6.288 -1.359 0.00 0.00 0 -ATOM 142 O 1 1 3.568 7.048 -2.343 0.00 0.00 0 -ATOM 143 H 1 1 2.737 6.715 -2.116 0.00 0.00 0 -ATOM 144 H 1 1 3.423 6.789 -3.330 0.00 0.00 0 -ATOM 145 O 1 1 -5.846 -6.526 0.947 0.00 0.00 0 -ATOM 146 H 1 1 -6.683 -6.263 1.183 0.00 0.00 0 -ATOM 147 H 1 1 -5.923 -7.393 1.257 0.00 0.00 0 -ATOM 148 O 1 1 -3.699 -5.226 1.909 0.00 0.00 0 -ATOM 149 H 1 1 -4.366 -5.781 1.512 0.00 0.00 0 -ATOM 150 H 1 1 -2.845 -5.866 1.779 0.00 0.00 0 -ATOM 151 O 1 1 -5.581 -6.387 5.994 0.00 0.00 0 -ATOM 152 H 1 1 -5.496 -6.481 6.935 0.00 0.00 0 -ATOM 153 H 1 1 -6.489 -5.851 5.885 0.00 0.00 0 -ATOM 154 O 1 1 -3.859 -4.841 4.843 0.00 0.00 0 -ATOM 155 H 1 1 -4.188 -4.926 3.956 0.00 0.00 0 -ATOM 156 H 1 1 -4.465 -5.472 5.250 0.00 0.00 0 -ATOM 157 O 1 1 -3.384 -2.630 1.231 0.00 0.00 0 -ATOM 158 H 1 1 -3.469 -3.689 1.529 0.00 0.00 0 -ATOM 159 H 1 1 -2.604 -2.431 1.881 0.00 0.00 0 -ATOM 160 O 1 1 -5.769 -1.563 2.171 0.00 0.00 0 -ATOM 161 H 1 1 -4.999 -1.856 1.685 0.00 0.00 0 -ATOM 162 H 1 1 -5.843 -0.644 1.802 0.00 0.00 0 -ATOM 163 O 1 1 -3.407 -2.296 5.671 0.00 0.00 0 -ATOM 164 H 1 1 -3.356 -3.305 5.488 0.00 0.00 0 -ATOM 165 H 1 1 -2.474 -2.183 5.434 0.00 0.00 0 -ATOM 166 O 1 1 -5.715 -1.026 4.720 0.00 0.00 0 -ATOM 167 H 1 1 -5.877 -1.241 3.671 0.00 0.00 0 -ATOM 168 H 1 1 -4.997 -1.587 4.938 0.00 0.00 0 -ATOM 169 O 1 1 -1.870 -7.040 1.901 0.00 0.00 0 -ATOM 170 H 1 1 -1.087 -6.598 2.269 0.00 0.00 0 -ATOM 171 H 1 1 -1.467 -7.952 1.878 0.00 0.00 0 -ATOM 172 O 1 1 1.096 -5.574 2.497 0.00 0.00 0 -ATOM 173 H 1 1 1.045 -5.423 3.404 0.00 0.00 0 -ATOM 174 H 1 1 1.912 -5.955 2.413 0.00 0.00 0 -ATOM 175 O 1 1 -1.495 -6.382 5.533 0.00 0.00 0 -ATOM 176 H 1 1 -2.379 -6.091 5.163 0.00 0.00 0 -ATOM 177 H 1 1 -1.531 -7.352 5.314 0.00 0.00 0 -ATOM 178 O 1 1 0.854 -5.185 5.001 0.00 0.00 0 -ATOM 179 H 1 1 0.037 -5.710 5.196 0.00 0.00 0 -ATOM 180 H 1 1 0.924 -4.465 5.579 0.00 0.00 0 -ATOM 181 O 1 1 1.074 -2.841 1.439 0.00 0.00 0 -ATOM 182 H 1 1 0.779 -2.773 0.236 0.00 0.00 0 -ATOM 183 H 1 1 1.277 -3.786 1.595 0.00 0.00 0 -ATOM 184 O 1 1 -1.304 -1.679 2.389 0.00 0.00 0 -ATOM 185 H 1 1 -0.289 -2.052 1.978 0.00 0.00 0 -ATOM 186 H 1 1 -1.305 -0.893 2.006 0.00 0.00 0 -ATOM 187 O 1 1 1.109 -2.581 6.065 0.00 0.00 0 -ATOM 188 H 1 1 0.306 -2.113 5.723 0.00 0.00 0 -ATOM 189 H 1 1 1.734 -1.912 5.504 0.00 0.00 0 -ATOM 190 O 1 1 -0.850 -1.204 5.096 0.00 0.00 0 -ATOM 191 H 1 1 -0.868 -1.165 4.143 0.00 0.00 0 -ATOM 192 H 1 1 -0.813 -0.027 5.181 0.00 0.00 0 -ATOM 193 O 1 1 3.337 -6.730 1.200 0.00 0.00 0 -ATOM 194 H 1 1 4.175 -6.332 1.484 0.00 0.00 0 -ATOM 195 H 1 1 3.262 -7.665 1.701 0.00 0.00 0 -ATOM 196 O 1 1 5.606 -5.460 2.120 0.00 0.00 0 -ATOM 197 H 1 1 5.714 -5.230 3.102 0.00 0.00 0 -ATOM 198 H 1 1 5.559 -4.482 1.709 0.00 0.00 0 -ATOM 199 O 1 1 3.331 -6.064 5.799 0.00 0.00 0 -ATOM 200 H 1 1 2.480 -5.880 5.734 0.00 0.00 0 -ATOM 201 H 1 1 3.238 -7.045 5.619 0.00 0.00 0 -ATOM 202 O 1 1 5.730 -4.974 4.857 0.00 0.00 0 -ATOM 203 H 1 1 5.000 -5.346 5.386 0.00 0.00 0 -ATOM 204 H 1 1 5.704 -4.021 5.024 0.00 0.00 0 -ATOM 205 O 1 1 5.561 -2.946 1.308 0.00 0.00 0 -ATOM 206 H 1 1 6.287 -2.294 1.585 0.00 0.00 0 -ATOM 207 H 1 1 4.708 -2.592 1.680 0.00 0.00 0 -ATOM 208 O 1 1 3.395 -1.909 2.288 0.00 0.00 0 -ATOM 209 H 1 1 2.672 -2.434 2.087 0.00 0.00 0 -ATOM 210 H 1 1 3.341 -1.575 3.194 0.00 0.00 0 -ATOM 211 O 1 1 5.471 -2.196 6.012 0.00 0.00 0 -ATOM 212 H 1 1 5.527 -2.548 6.981 0.00 0.00 0 -ATOM 213 H 1 1 6.333 -1.804 5.818 0.00 0.00 0 -ATOM 214 O 1 1 3.051 -1.012 4.839 0.00 0.00 0 -ATOM 215 H 1 1 3.658 -1.434 5.389 0.00 0.00 0 -ATOM 216 H 1 1 3.110 -0.118 5.221 0.00 0.00 0 -ATOM 217 O 1 1 -5.651 1.077 1.301 0.00 0.00 0 -ATOM 218 H 1 1 -5.705 1.206 0.381 0.00 0.00 0 -ATOM 219 H 1 1 -6.438 1.661 1.499 0.00 0.00 0 -ATOM 220 O 1 1 -3.247 2.373 2.237 0.00 0.00 0 -ATOM 221 H 1 1 -4.011 1.859 1.952 0.00 0.00 0 -ATOM 222 H 1 1 -2.536 1.769 1.913 0.00 0.00 0 -ATOM 223 O 1 1 -5.716 1.481 5.665 0.00 0.00 0 -ATOM 224 H 1 1 -5.797 0.626 5.139 0.00 0.00 0 -ATOM 225 H 1 1 -6.500 2.102 5.262 0.00 0.00 0 -ATOM 226 O 1 1 -3.023 2.539 5.116 0.00 0.00 0 -ATOM 227 H 1 1 -3.079 2.667 4.154 0.00 0.00 0 -ATOM 228 H 1 1 -3.894 1.896 5.222 0.00 0.00 0 -ATOM 229 O 1 1 -3.407 5.022 1.223 0.00 0.00 0 -ATOM 230 H 1 1 -3.540 5.042 0.242 0.00 0.00 0 -ATOM 231 H 1 1 -3.363 4.120 1.477 0.00 0.00 0 -ATOM 232 O 1 1 -5.699 6.589 1.998 0.00 0.00 0 -ATOM 233 H 1 1 -4.923 6.151 1.740 0.00 0.00 0 -ATOM 234 H 1 1 -5.733 6.553 2.985 0.00 0.00 0 -ATOM 235 O 1 1 -3.320 5.292 5.801 0.00 0.00 0 -ATOM 236 H 1 1 -2.965 5.325 6.880 0.00 0.00 0 -ATOM 237 H 1 1 -3.220 4.415 5.590 0.00 0.00 0 -ATOM 238 O 1 1 -5.497 6.486 4.767 0.00 0.00 0 -ATOM 239 H 1 1 -5.437 7.413 5.128 0.00 0.00 0 -ATOM 240 H 1 1 -4.495 6.124 4.897 0.00 0.00 0 -ATOM 241 O 1 1 -1.178 0.794 1.459 0.00 0.00 0 -ATOM 242 H 1 1 -1.345 1.118 0.632 0.00 0.00 0 -ATOM 243 H 1 1 -0.157 1.071 1.490 0.00 0.00 0 -ATOM 244 O 1 1 1.094 2.173 2.159 0.00 0.00 0 -ATOM 245 H 1 1 1.249 2.462 3.109 0.00 0.00 0 -ATOM 246 H 1 1 1.968 1.641 1.868 0.00 0.00 0 -ATOM 247 O 1 1 -0.727 1.400 5.941 0.00 0.00 0 -ATOM 248 H 1 1 -1.508 1.882 5.818 0.00 0.00 0 -ATOM 249 H 1 1 -0.046 2.007 5.600 0.00 0.00 0 -ATOM 250 O 1 1 1.481 2.938 4.624 0.00 0.00 0 -ATOM 251 H 1 1 1.608 3.842 5.014 0.00 0.00 0 -ATOM 252 H 1 1 2.211 2.522 5.058 0.00 0.00 0 -ATOM 253 O 1 1 1.150 4.846 1.220 0.00 0.00 0 -ATOM 254 H 1 1 0.876 3.900 1.395 0.00 0.00 0 -ATOM 255 H 1 1 0.365 5.419 1.658 0.00 0.00 0 -ATOM 256 O 1 1 -1.002 6.078 2.223 0.00 0.00 0 -ATOM 257 H 1 1 -1.983 5.886 2.141 0.00 0.00 0 -ATOM 258 H 1 1 -0.991 6.222 3.191 0.00 0.00 0 -ATOM 259 O 1 1 1.519 5.143 6.092 0.00 0.00 0 -ATOM 260 H 1 1 1.593 4.890 7.115 0.00 0.00 0 -ATOM 261 H 1 1 2.251 5.950 6.019 0.00 0.00 0 -ATOM 262 O 1 1 -0.963 6.499 4.942 0.00 0.00 0 -ATOM 263 H 1 1 -1.648 6.160 5.479 0.00 0.00 0 -ATOM 264 H 1 1 -0.127 6.166 5.375 0.00 0.00 0 -ATOM 265 O 1 1 3.341 0.805 1.395 0.00 0.00 0 -ATOM 266 H 1 1 3.504 0.743 0.416 0.00 0.00 0 -ATOM 267 H 1 1 3.690 -0.144 1.722 0.00 0.00 0 -ATOM 268 O 1 1 5.595 2.497 1.918 0.00 0.00 0 -ATOM 269 H 1 1 4.727 2.147 1.717 0.00 0.00 0 -ATOM 270 H 1 1 5.591 3.386 1.558 0.00 0.00 0 -ATOM 271 O 1 1 3.325 1.699 6.165 0.00 0.00 0 -ATOM 272 H 1 1 3.612 1.521 7.029 0.00 0.00 0 -ATOM 273 H 1 1 4.177 1.876 5.650 0.00 0.00 0 -ATOM 274 O 1 1 5.485 2.491 4.664 0.00 0.00 0 -ATOM 275 H 1 1 5.652 2.399 3.750 0.00 0.00 0 -ATOM 276 H 1 1 5.836 3.375 4.896 0.00 0.00 0 -ATOM 277 O 1 1 5.533 5.234 1.470 0.00 0.00 0 -ATOM 278 H 1 1 5.600 5.437 0.362 0.00 0.00 0 -ATOM 279 H 1 1 6.305 5.839 1.667 0.00 0.00 0 -ATOM 280 O 1 1 3.348 6.531 2.583 0.00 0.00 0 -ATOM 281 H 1 1 2.576 5.993 2.303 0.00 0.00 0 -ATOM 282 H 1 1 4.023 6.132 2.301 0.00 0.00 0 -ATOM 283 O 1 1 5.985 4.923 5.837 0.00 0.00 0 -ATOM 284 H 1 1 6.121 4.971 6.767 0.00 0.00 0 -ATOM 285 H 1 1 6.777 5.399 5.489 0.00 0.00 0 -ATOM 286 O 1 1 3.674 6.950 5.363 0.00 0.00 0 -ATOM 287 H 1 1 3.590 6.617 4.432 0.00 0.00 0 -ATOM 288 H 1 1 4.460 6.398 5.507 0.00 0.00 0 -END -TITLE Step: 70 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.320 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.544 -6.216 -5.416 0.00 0.00 0 -ATOM 2 H 1 1 -4.908 -5.497 -5.433 0.00 0.00 0 -ATOM 3 H 1 1 -6.412 -5.782 -5.166 0.00 0.00 0 -ATOM 4 O 1 1 -3.411 -4.870 -4.732 0.00 0.00 0 -ATOM 5 H 1 1 -2.976 -4.752 -3.845 0.00 0.00 0 -ATOM 6 H 1 1 -3.440 -3.976 -5.113 0.00 0.00 0 -ATOM 7 O 1 1 -5.397 -5.889 -1.741 0.00 0.00 0 -ATOM 8 H 1 1 -6.363 -5.728 -2.186 0.00 0.00 0 -ATOM 9 H 1 1 -5.615 -5.740 -0.816 0.00 0.00 0 -ATOM 10 O 1 1 -2.795 -5.118 -2.117 0.00 0.00 0 -ATOM 11 H 1 1 -3.603 -5.576 -1.823 0.00 0.00 0 -ATOM 12 H 1 1 -2.866 -4.167 -1.881 0.00 0.00 0 -ATOM 13 O 1 1 -3.235 -2.524 -5.884 0.00 0.00 0 -ATOM 14 H 1 1 -2.348 -2.278 -5.662 0.00 0.00 0 -ATOM 15 H 1 1 -3.234 -2.366 -6.860 0.00 0.00 0 -ATOM 16 O 1 1 -5.843 -1.882 -4.761 0.00 0.00 0 -ATOM 17 H 1 1 -4.896 -2.127 -5.033 0.00 0.00 0 -ATOM 18 H 1 1 -5.774 -1.853 -3.628 0.00 0.00 0 -ATOM 19 O 1 1 -2.968 -2.633 -1.453 0.00 0.00 0 -ATOM 20 H 1 1 -2.228 -2.086 -1.787 0.00 0.00 0 -ATOM 21 H 1 1 -3.095 -2.437 -0.491 0.00 0.00 0 -ATOM 22 O 1 1 -5.398 -1.418 -2.214 0.00 0.00 0 -ATOM 23 H 1 1 -4.692 -1.998 -1.936 0.00 0.00 0 -ATOM 24 H 1 1 -6.236 -1.879 -1.960 0.00 0.00 0 -ATOM 25 O 1 1 -1.359 -6.347 -5.907 0.00 0.00 0 -ATOM 26 H 1 1 -2.148 -5.882 -5.589 0.00 0.00 0 -ATOM 27 H 1 1 -1.295 -6.088 -6.896 0.00 0.00 0 -ATOM 28 O 1 1 1.100 -5.356 -5.127 0.00 0.00 0 -ATOM 29 H 1 1 0.324 -5.828 -5.483 0.00 0.00 0 -ATOM 30 H 1 1 1.005 -5.345 -4.138 0.00 0.00 0 -ATOM 31 O 1 1 -0.882 -6.807 -1.083 0.00 0.00 0 -ATOM 32 H 1 1 -1.667 -6.377 -1.515 0.00 0.00 0 -ATOM 33 H 1 1 -1.128 -6.777 -0.215 0.00 0.00 0 -ATOM 34 O 1 1 0.749 -5.137 -2.528 0.00 0.00 0 -ATOM 35 H 1 1 0.243 -5.812 -2.032 0.00 0.00 0 -ATOM 36 H 1 1 1.577 -5.361 -2.154 0.00 0.00 0 -ATOM 37 O 1 1 1.473 -2.557 -5.819 0.00 0.00 0 -ATOM 38 H 1 1 1.469 -3.514 -5.788 0.00 0.00 0 -ATOM 39 H 1 1 1.074 -2.333 -6.706 0.00 0.00 0 -ATOM 40 O 1 1 -0.854 -1.321 -5.000 0.00 0.00 0 -ATOM 41 H 1 1 -0.019 -1.809 -5.142 0.00 0.00 0 -ATOM 42 H 1 1 -0.886 -1.374 -4.035 0.00 0.00 0 -ATOM 43 O 1 1 0.951 -2.727 -1.238 0.00 0.00 0 -ATOM 44 H 1 1 1.062 -3.358 -1.962 0.00 0.00 0 -ATOM 45 H 1 1 1.748 -2.243 -1.571 0.00 0.00 0 -ATOM 46 O 1 1 -1.080 -1.050 -2.240 0.00 0.00 0 -ATOM 47 H 1 1 -0.180 -1.396 -1.988 0.00 0.00 0 -ATOM 48 H 1 1 -0.875 -0.123 -1.964 0.00 0.00 0 -ATOM 49 O 1 1 3.258 -6.809 -5.982 0.00 0.00 0 -ATOM 50 H 1 1 2.610 -6.183 -5.581 0.00 0.00 0 -ATOM 51 H 1 1 3.292 -6.552 -6.930 0.00 0.00 0 -ATOM 52 O 1 1 5.465 -5.605 -4.981 0.00 0.00 0 -ATOM 53 H 1 1 4.523 -5.957 -5.352 0.00 0.00 0 -ATOM 54 H 1 1 5.484 -4.729 -5.425 0.00 0.00 0 -ATOM 55 O 1 1 3.121 -6.176 -1.313 0.00 0.00 0 -ATOM 56 H 1 1 3.316 -7.111 -1.504 0.00 0.00 0 -ATOM 57 H 1 1 3.143 -6.277 -0.285 0.00 0.00 0 -ATOM 58 O 1 1 5.506 -5.278 -2.290 0.00 0.00 0 -ATOM 59 H 1 1 5.603 -5.542 -3.291 0.00 0.00 0 -ATOM 60 H 1 1 4.586 -5.613 -2.046 0.00 0.00 0 -ATOM 61 O 1 1 5.574 -2.822 -5.689 0.00 0.00 0 -ATOM 62 H 1 1 6.571 -2.493 -5.315 0.00 0.00 0 -ATOM 63 H 1 1 5.007 -2.259 -5.158 0.00 0.00 0 -ATOM 64 O 1 1 3.749 -1.236 -4.629 0.00 0.00 0 -ATOM 65 H 1 1 2.906 -1.649 -5.044 0.00 0.00 0 -ATOM 66 H 1 1 3.512 -1.066 -3.709 0.00 0.00 0 -ATOM 67 O 1 1 5.710 -2.639 -1.382 0.00 0.00 0 -ATOM 68 H 1 1 5.796 -3.551 -1.722 0.00 0.00 0 -ATOM 69 H 1 1 5.513 -2.854 -0.434 0.00 0.00 0 -ATOM 70 O 1 1 3.352 -1.482 -2.089 0.00 0.00 0 -ATOM 71 H 1 1 4.271 -1.940 -1.696 0.00 0.00 0 -ATOM 72 H 1 1 3.191 -0.553 -1.861 0.00 0.00 0 -ATOM 73 O 1 1 -5.800 1.296 -5.885 0.00 0.00 0 -ATOM 74 H 1 1 -5.740 0.326 -5.812 0.00 0.00 0 -ATOM 75 H 1 1 -5.955 1.408 -6.859 0.00 0.00 0 -ATOM 76 O 1 1 -3.700 2.622 -4.923 0.00 0.00 0 -ATOM 77 H 1 1 -4.436 2.222 -5.520 0.00 0.00 0 -ATOM 78 H 1 1 -2.949 2.153 -5.244 0.00 0.00 0 -ATOM 79 O 1 1 -5.615 1.240 -1.518 0.00 0.00 0 -ATOM 80 H 1 1 -5.756 0.348 -1.869 0.00 0.00 0 -ATOM 81 H 1 1 -6.305 1.833 -1.931 0.00 0.00 0 -ATOM 82 O 1 1 -3.391 2.540 -2.433 0.00 0.00 0 -ATOM 83 H 1 1 -3.307 2.623 -3.453 0.00 0.00 0 -ATOM 84 H 1 1 -4.058 1.892 -2.149 0.00 0.00 0 -ATOM 85 O 1 1 -3.493 5.380 -5.559 0.00 0.00 0 -ATOM 86 H 1 1 -3.684 4.357 -5.334 0.00 0.00 0 -ATOM 87 H 1 1 -4.364 5.806 -5.160 0.00 0.00 0 -ATOM 88 O 1 1 -5.767 6.952 -4.519 0.00 0.00 0 -ATOM 89 H 1 1 -5.728 7.856 -5.030 0.00 0.00 0 -ATOM 90 H 1 1 -5.765 7.436 -3.639 0.00 0.00 0 -ATOM 91 O 1 1 -3.384 5.016 -1.449 0.00 0.00 0 -ATOM 92 H 1 1 -3.177 4.081 -1.698 0.00 0.00 0 -ATOM 93 H 1 1 -2.502 5.512 -1.761 0.00 0.00 0 -ATOM 94 O 1 1 -5.476 6.858 -1.864 0.00 0.00 0 -ATOM 95 H 1 1 -5.180 7.787 -1.661 0.00 0.00 0 -ATOM 96 H 1 1 -4.761 6.230 -1.605 0.00 0.00 0 -ATOM 97 O 1 1 -1.429 1.193 -5.959 0.00 0.00 0 -ATOM 98 H 1 1 -1.323 0.265 -5.792 0.00 0.00 0 -ATOM 99 H 1 1 -1.042 1.118 -6.851 0.00 0.00 0 -ATOM 100 O 1 1 1.006 2.173 -5.089 0.00 0.00 0 -ATOM 101 H 1 1 0.003 1.941 -5.193 0.00 0.00 0 -ATOM 102 H 1 1 1.117 3.079 -5.493 0.00 0.00 0 -ATOM 103 O 1 1 -1.197 1.538 -1.196 0.00 0.00 0 -ATOM 104 H 1 1 -1.958 1.796 -1.798 0.00 0.00 0 -ATOM 105 H 1 1 -0.404 2.079 -1.387 0.00 0.00 0 -ATOM 106 O 1 1 1.118 2.693 -2.421 0.00 0.00 0 -ATOM 107 H 1 1 1.135 2.409 -3.337 0.00 0.00 0 -ATOM 108 H 1 1 1.222 3.605 -2.412 0.00 0.00 0 -ATOM 109 O 1 1 1.284 4.963 -5.740 0.00 0.00 0 -ATOM 110 H 1 1 0.661 5.557 -5.299 0.00 0.00 0 -ATOM 111 H 1 1 2.176 5.233 -5.381 0.00 0.00 0 -ATOM 112 O 1 1 -1.113 6.656 -5.225 0.00 0.00 0 -ATOM 113 H 1 1 -1.379 7.584 -5.426 0.00 0.00 0 -ATOM 114 H 1 1 -1.943 6.174 -5.488 0.00 0.00 0 -ATOM 115 O 1 1 1.186 5.532 -1.449 0.00 0.00 0 -ATOM 116 H 1 1 0.278 5.772 -1.586 0.00 0.00 0 -ATOM 117 H 1 1 1.250 5.391 -0.457 0.00 0.00 0 -ATOM 118 O 1 1 -1.344 6.494 -2.146 0.00 0.00 0 -ATOM 119 H 1 1 -1.001 7.378 -1.587 0.00 0.00 0 -ATOM 120 H 1 1 -1.308 6.638 -3.118 0.00 0.00 0 -ATOM 121 O 1 1 3.500 1.283 -5.563 0.00 0.00 0 -ATOM 122 H 1 1 3.580 0.300 -5.353 0.00 0.00 0 -ATOM 123 H 1 1 2.501 1.665 -5.486 0.00 0.00 0 -ATOM 124 O 1 1 5.759 2.894 -4.669 0.00 0.00 0 -ATOM 125 H 1 1 6.510 2.419 -5.138 0.00 0.00 0 -ATOM 126 H 1 1 4.915 2.480 -4.886 0.00 0.00 0 -ATOM 127 O 1 1 3.644 1.275 -1.189 0.00 0.00 0 -ATOM 128 H 1 1 2.861 1.870 -1.562 0.00 0.00 0 -ATOM 129 H 1 1 4.426 1.891 -1.451 0.00 0.00 0 -ATOM 130 O 1 1 5.862 2.884 -2.041 0.00 0.00 0 -ATOM 131 H 1 1 5.878 3.098 -3.021 0.00 0.00 0 -ATOM 132 H 1 1 5.890 3.759 -1.700 0.00 0.00 0 -ATOM 133 O 1 1 5.965 5.381 -5.887 0.00 0.00 0 -ATOM 134 H 1 1 6.676 5.972 -5.467 0.00 0.00 0 -ATOM 135 H 1 1 5.804 4.646 -5.231 0.00 0.00 0 -ATOM 136 O 1 1 3.426 6.413 -4.973 0.00 0.00 0 -ATOM 137 H 1 1 3.325 7.339 -5.272 0.00 0.00 0 -ATOM 138 H 1 1 4.234 6.022 -5.430 0.00 0.00 0 -ATOM 139 O 1 1 5.597 5.851 -1.057 0.00 0.00 0 -ATOM 140 H 1 1 6.272 6.386 -1.490 0.00 0.00 0 -ATOM 141 H 1 1 4.783 6.340 -1.325 0.00 0.00 0 -ATOM 142 O 1 1 3.576 7.046 -2.309 0.00 0.00 0 -ATOM 143 H 1 1 2.703 6.678 -2.096 0.00 0.00 0 -ATOM 144 H 1 1 3.425 6.854 -3.250 0.00 0.00 0 -ATOM 145 O 1 1 -5.847 -6.544 0.920 0.00 0.00 0 -ATOM 146 H 1 1 -6.742 -6.288 1.220 0.00 0.00 0 -ATOM 147 H 1 1 -5.933 -7.427 1.245 0.00 0.00 0 -ATOM 148 O 1 1 -3.695 -5.217 1.892 0.00 0.00 0 -ATOM 149 H 1 1 -4.389 -5.839 1.523 0.00 0.00 0 -ATOM 150 H 1 1 -2.826 -5.838 1.813 0.00 0.00 0 -ATOM 151 O 1 1 -5.602 -6.392 5.946 0.00 0.00 0 -ATOM 152 H 1 1 -5.470 -6.575 6.855 0.00 0.00 0 -ATOM 153 H 1 1 -6.483 -5.997 5.867 0.00 0.00 0 -ATOM 154 O 1 1 -3.841 -4.837 4.813 0.00 0.00 0 -ATOM 155 H 1 1 -4.190 -4.845 3.865 0.00 0.00 0 -ATOM 156 H 1 1 -4.532 -5.405 5.252 0.00 0.00 0 -ATOM 157 O 1 1 -3.384 -2.641 1.245 0.00 0.00 0 -ATOM 158 H 1 1 -3.588 -3.679 1.471 0.00 0.00 0 -ATOM 159 H 1 1 -2.572 -2.356 1.825 0.00 0.00 0 -ATOM 160 O 1 1 -5.761 -1.555 2.136 0.00 0.00 0 -ATOM 161 H 1 1 -4.977 -1.865 1.637 0.00 0.00 0 -ATOM 162 H 1 1 -5.849 -0.634 1.840 0.00 0.00 0 -ATOM 163 O 1 1 -3.418 -2.306 5.623 0.00 0.00 0 -ATOM 164 H 1 1 -3.395 -3.283 5.382 0.00 0.00 0 -ATOM 165 H 1 1 -2.490 -2.175 5.414 0.00 0.00 0 -ATOM 166 O 1 1 -5.727 -1.028 4.679 0.00 0.00 0 -ATOM 167 H 1 1 -5.858 -1.247 3.677 0.00 0.00 0 -ATOM 168 H 1 1 -4.972 -1.655 4.947 0.00 0.00 0 -ATOM 169 O 1 1 -1.866 -7.033 1.910 0.00 0.00 0 -ATOM 170 H 1 1 -1.113 -6.534 2.263 0.00 0.00 0 -ATOM 171 H 1 1 -1.444 -7.942 1.858 0.00 0.00 0 -ATOM 172 O 1 1 1.100 -5.562 2.479 0.00 0.00 0 -ATOM 173 H 1 1 1.000 -5.422 3.453 0.00 0.00 0 -ATOM 174 H 1 1 1.991 -6.006 2.340 0.00 0.00 0 -ATOM 175 O 1 1 -1.494 -6.387 5.504 0.00 0.00 0 -ATOM 176 H 1 1 -2.317 -6.066 5.110 0.00 0.00 0 -ATOM 177 H 1 1 -1.492 -7.283 5.220 0.00 0.00 0 -ATOM 178 O 1 1 0.876 -5.201 4.961 0.00 0.00 0 -ATOM 179 H 1 1 0.028 -5.672 5.175 0.00 0.00 0 -ATOM 180 H 1 1 0.899 -4.417 5.566 0.00 0.00 0 -ATOM 181 O 1 1 1.068 -2.842 1.420 0.00 0.00 0 -ATOM 182 H 1 1 0.808 -2.811 0.337 0.00 0.00 0 -ATOM 183 H 1 1 1.326 -3.812 1.535 0.00 0.00 0 -ATOM 184 O 1 1 -1.284 -1.699 2.375 0.00 0.00 0 -ATOM 185 H 1 1 -0.320 -1.889 2.038 0.00 0.00 0 -ATOM 186 H 1 1 -1.304 -0.823 1.936 0.00 0.00 0 -ATOM 187 O 1 1 1.088 -2.584 6.025 0.00 0.00 0 -ATOM 188 H 1 1 0.348 -2.028 5.631 0.00 0.00 0 -ATOM 189 H 1 1 1.614 -1.959 5.514 0.00 0.00 0 -ATOM 190 O 1 1 -0.827 -1.186 5.065 0.00 0.00 0 -ATOM 191 H 1 1 -0.950 -1.327 4.011 0.00 0.00 0 -ATOM 192 H 1 1 -0.879 -0.084 5.229 0.00 0.00 0 -ATOM 193 O 1 1 3.339 -6.724 1.194 0.00 0.00 0 -ATOM 194 H 1 1 4.178 -6.300 1.468 0.00 0.00 0 -ATOM 195 H 1 1 3.362 -7.560 1.729 0.00 0.00 0 -ATOM 196 O 1 1 5.594 -5.456 2.098 0.00 0.00 0 -ATOM 197 H 1 1 5.765 -5.350 3.082 0.00 0.00 0 -ATOM 198 H 1 1 5.600 -4.529 1.720 0.00 0.00 0 -ATOM 199 O 1 1 3.346 -6.070 5.754 0.00 0.00 0 -ATOM 200 H 1 1 2.359 -5.888 5.662 0.00 0.00 0 -ATOM 201 H 1 1 3.226 -6.989 5.574 0.00 0.00 0 -ATOM 202 O 1 1 5.711 -4.986 4.822 0.00 0.00 0 -ATOM 203 H 1 1 4.972 -5.392 5.317 0.00 0.00 0 -ATOM 204 H 1 1 5.787 -3.973 5.040 0.00 0.00 0 -ATOM 205 O 1 1 5.564 -2.935 1.311 0.00 0.00 0 -ATOM 206 H 1 1 6.262 -2.268 1.549 0.00 0.00 0 -ATOM 207 H 1 1 4.640 -2.661 1.552 0.00 0.00 0 -ATOM 208 O 1 1 3.401 -1.897 2.266 0.00 0.00 0 -ATOM 209 H 1 1 2.653 -2.525 1.988 0.00 0.00 0 -ATOM 210 H 1 1 3.351 -1.609 3.205 0.00 0.00 0 -ATOM 211 O 1 1 5.485 -2.186 5.970 0.00 0.00 0 -ATOM 212 H 1 1 5.497 -2.507 6.904 0.00 0.00 0 -ATOM 213 H 1 1 6.333 -1.787 5.846 0.00 0.00 0 -ATOM 214 O 1 1 3.038 -1.007 4.823 0.00 0.00 0 -ATOM 215 H 1 1 3.655 -1.593 5.348 0.00 0.00 0 -ATOM 216 H 1 1 3.092 -0.142 5.246 0.00 0.00 0 -ATOM 217 O 1 1 -5.642 1.069 1.298 0.00 0.00 0 -ATOM 218 H 1 1 -5.675 1.242 0.309 0.00 0.00 0 -ATOM 219 H 1 1 -6.441 1.657 1.473 0.00 0.00 0 -ATOM 220 O 1 1 -3.252 2.364 2.213 0.00 0.00 0 -ATOM 221 H 1 1 -4.092 1.973 1.845 0.00 0.00 0 -ATOM 222 H 1 1 -2.494 1.786 1.973 0.00 0.00 0 -ATOM 223 O 1 1 -5.714 1.483 5.609 0.00 0.00 0 -ATOM 224 H 1 1 -5.789 0.695 5.064 0.00 0.00 0 -ATOM 225 H 1 1 -6.480 2.028 5.341 0.00 0.00 0 -ATOM 226 O 1 1 -3.057 2.541 5.074 0.00 0.00 0 -ATOM 227 H 1 1 -3.094 2.732 4.137 0.00 0.00 0 -ATOM 228 H 1 1 -3.825 1.904 5.156 0.00 0.00 0 -ATOM 229 O 1 1 -3.422 5.019 1.235 0.00 0.00 0 -ATOM 230 H 1 1 -3.510 5.034 0.232 0.00 0.00 0 -ATOM 231 H 1 1 -3.366 4.047 1.427 0.00 0.00 0 -ATOM 232 O 1 1 -5.700 6.582 1.988 0.00 0.00 0 -ATOM 233 H 1 1 -4.867 6.122 1.720 0.00 0.00 0 -ATOM 234 H 1 1 -5.733 6.588 2.955 0.00 0.00 0 -ATOM 235 O 1 1 -3.321 5.299 5.773 0.00 0.00 0 -ATOM 236 H 1 1 -3.037 5.325 6.691 0.00 0.00 0 -ATOM 237 H 1 1 -3.221 4.254 5.524 0.00 0.00 0 -ATOM 238 O 1 1 -5.475 6.505 4.741 0.00 0.00 0 -ATOM 239 H 1 1 -5.494 7.443 5.041 0.00 0.00 0 -ATOM 240 H 1 1 -4.561 6.058 4.752 0.00 0.00 0 -ATOM 241 O 1 1 -1.178 0.798 1.452 0.00 0.00 0 -ATOM 242 H 1 1 -1.442 1.114 0.574 0.00 0.00 0 -ATOM 243 H 1 1 -0.208 1.010 1.488 0.00 0.00 0 -ATOM 244 O 1 1 1.083 2.171 2.148 0.00 0.00 0 -ATOM 245 H 1 1 1.258 2.435 3.058 0.00 0.00 0 -ATOM 246 H 1 1 1.880 1.690 1.893 0.00 0.00 0 -ATOM 247 O 1 1 -0.728 1.395 5.905 0.00 0.00 0 -ATOM 248 H 1 1 -1.564 1.943 5.737 0.00 0.00 0 -ATOM 249 H 1 1 -0.014 1.945 5.496 0.00 0.00 0 -ATOM 250 O 1 1 1.496 2.926 4.593 0.00 0.00 0 -ATOM 251 H 1 1 1.599 3.841 4.998 0.00 0.00 0 -ATOM 252 H 1 1 2.325 2.530 4.966 0.00 0.00 0 -ATOM 253 O 1 1 1.150 4.845 1.199 0.00 0.00 0 -ATOM 254 H 1 1 0.908 3.899 1.354 0.00 0.00 0 -ATOM 255 H 1 1 0.395 5.457 1.610 0.00 0.00 0 -ATOM 256 O 1 1 -1.001 6.072 2.221 0.00 0.00 0 -ATOM 257 H 1 1 -1.980 5.898 2.020 0.00 0.00 0 -ATOM 258 H 1 1 -0.916 6.333 3.165 0.00 0.00 0 -ATOM 259 O 1 1 1.520 5.151 6.045 0.00 0.00 0 -ATOM 260 H 1 1 1.670 5.013 7.110 0.00 0.00 0 -ATOM 261 H 1 1 2.199 5.840 6.051 0.00 0.00 0 -ATOM 262 O 1 1 -0.959 6.489 4.902 0.00 0.00 0 -ATOM 263 H 1 1 -1.791 6.225 5.481 0.00 0.00 0 -ATOM 264 H 1 1 -0.207 6.134 5.439 0.00 0.00 0 -ATOM 265 O 1 1 3.339 0.801 1.385 0.00 0.00 0 -ATOM 266 H 1 1 3.501 0.725 0.361 0.00 0.00 0 -ATOM 267 H 1 1 3.686 -0.029 1.689 0.00 0.00 0 -ATOM 268 O 1 1 5.591 2.507 1.900 0.00 0.00 0 -ATOM 269 H 1 1 4.673 2.169 1.663 0.00 0.00 0 -ATOM 270 H 1 1 5.590 3.420 1.501 0.00 0.00 0 -ATOM 271 O 1 1 3.316 1.710 6.117 0.00 0.00 0 -ATOM 272 H 1 1 3.535 1.478 7.022 0.00 0.00 0 -ATOM 273 H 1 1 4.132 1.875 5.607 0.00 0.00 0 -ATOM 274 O 1 1 5.492 2.511 4.649 0.00 0.00 0 -ATOM 275 H 1 1 5.707 2.354 3.711 0.00 0.00 0 -ATOM 276 H 1 1 5.854 3.362 4.867 0.00 0.00 0 -ATOM 277 O 1 1 5.523 5.233 1.458 0.00 0.00 0 -ATOM 278 H 1 1 5.607 5.432 0.365 0.00 0.00 0 -ATOM 279 H 1 1 6.248 5.859 1.567 0.00 0.00 0 -ATOM 280 O 1 1 3.337 6.530 2.548 0.00 0.00 0 -ATOM 281 H 1 1 2.492 6.058 2.312 0.00 0.00 0 -ATOM 282 H 1 1 4.221 6.087 2.236 0.00 0.00 0 -ATOM 283 O 1 1 5.980 4.922 5.782 0.00 0.00 0 -ATOM 284 H 1 1 6.131 4.929 6.763 0.00 0.00 0 -ATOM 285 H 1 1 6.792 5.370 5.391 0.00 0.00 0 -ATOM 286 O 1 1 3.669 6.949 5.300 0.00 0.00 0 -ATOM 287 H 1 1 3.481 6.690 4.367 0.00 0.00 0 -ATOM 288 H 1 1 4.476 6.403 5.558 0.00 0.00 0 -END -TITLE Step: 80 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.194 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.542 -6.214 -5.361 0.00 0.00 0 -ATOM 2 H 1 1 -4.884 -5.510 -5.429 0.00 0.00 0 -ATOM 3 H 1 1 -6.393 -5.817 -5.091 0.00 0.00 0 -ATOM 4 O 1 1 -3.401 -4.871 -4.694 0.00 0.00 0 -ATOM 5 H 1 1 -2.978 -4.782 -3.872 0.00 0.00 0 -ATOM 6 H 1 1 -3.400 -3.941 -5.002 0.00 0.00 0 -ATOM 7 O 1 1 -5.408 -5.894 -1.731 0.00 0.00 0 -ATOM 8 H 1 1 -6.176 -5.773 -2.024 0.00 0.00 0 -ATOM 9 H 1 1 -5.636 -5.724 -0.706 0.00 0.00 0 -ATOM 10 O 1 1 -2.797 -5.117 -2.096 0.00 0.00 0 -ATOM 11 H 1 1 -3.633 -5.568 -1.861 0.00 0.00 0 -ATOM 12 H 1 1 -2.900 -4.149 -1.823 0.00 0.00 0 -ATOM 13 O 1 1 -3.237 -2.524 -5.821 0.00 0.00 0 -ATOM 14 H 1 1 -2.368 -2.221 -5.530 0.00 0.00 0 -ATOM 15 H 1 1 -3.278 -2.357 -6.790 0.00 0.00 0 -ATOM 16 O 1 1 -5.835 -1.885 -4.715 0.00 0.00 0 -ATOM 17 H 1 1 -5.037 -2.079 -5.032 0.00 0.00 0 -ATOM 18 H 1 1 -5.791 -1.764 -3.792 0.00 0.00 0 -ATOM 19 O 1 1 -2.987 -2.640 -1.449 0.00 0.00 0 -ATOM 20 H 1 1 -2.167 -2.108 -1.787 0.00 0.00 0 -ATOM 21 H 1 1 -3.098 -2.523 -0.492 0.00 0.00 0 -ATOM 22 O 1 1 -5.401 -1.422 -2.202 0.00 0.00 0 -ATOM 23 H 1 1 -4.707 -1.994 -1.922 0.00 0.00 0 -ATOM 24 H 1 1 -6.250 -1.866 -1.861 0.00 0.00 0 -ATOM 25 O 1 1 -1.364 -6.345 -5.841 0.00 0.00 0 -ATOM 26 H 1 1 -2.133 -5.888 -5.515 0.00 0.00 0 -ATOM 27 H 1 1 -1.275 -6.137 -6.801 0.00 0.00 0 -ATOM 28 O 1 1 1.099 -5.359 -5.086 0.00 0.00 0 -ATOM 29 H 1 1 0.269 -5.873 -5.428 0.00 0.00 0 -ATOM 30 H 1 1 0.997 -5.353 -4.066 0.00 0.00 0 -ATOM 31 O 1 1 -0.878 -6.802 -1.091 0.00 0.00 0 -ATOM 32 H 1 1 -1.676 -6.377 -1.568 0.00 0.00 0 -ATOM 33 H 1 1 -1.216 -6.714 -0.205 0.00 0.00 0 -ATOM 34 O 1 1 0.746 -5.140 -2.505 0.00 0.00 0 -ATOM 35 H 1 1 0.185 -5.870 -1.926 0.00 0.00 0 -ATOM 36 H 1 1 1.633 -5.395 -2.098 0.00 0.00 0 -ATOM 37 O 1 1 1.464 -2.551 -5.766 0.00 0.00 0 -ATOM 38 H 1 1 1.455 -3.494 -5.687 0.00 0.00 0 -ATOM 39 H 1 1 1.133 -2.293 -6.709 0.00 0.00 0 -ATOM 40 O 1 1 -0.866 -1.318 -4.969 0.00 0.00 0 -ATOM 41 H 1 1 0.025 -1.804 -5.141 0.00 0.00 0 -ATOM 42 H 1 1 -0.968 -1.402 -3.990 0.00 0.00 0 -ATOM 43 O 1 1 0.958 -2.743 -1.236 0.00 0.00 0 -ATOM 44 H 1 1 1.107 -3.389 -2.044 0.00 0.00 0 -ATOM 45 H 1 1 1.806 -2.312 -1.504 0.00 0.00 0 -ATOM 46 O 1 1 -1.069 -1.057 -2.220 0.00 0.00 0 -ATOM 47 H 1 1 -0.325 -1.385 -1.965 0.00 0.00 0 -ATOM 48 H 1 1 -0.858 -0.092 -1.900 0.00 0.00 0 -ATOM 49 O 1 1 3.258 -6.801 -5.906 0.00 0.00 0 -ATOM 50 H 1 1 2.623 -6.196 -5.550 0.00 0.00 0 -ATOM 51 H 1 1 3.283 -6.543 -6.948 0.00 0.00 0 -ATOM 52 O 1 1 5.460 -5.597 -4.945 0.00 0.00 0 -ATOM 53 H 1 1 4.730 -5.950 -5.264 0.00 0.00 0 -ATOM 54 H 1 1 5.461 -4.683 -5.420 0.00 0.00 0 -ATOM 55 O 1 1 3.131 -6.192 -1.322 0.00 0.00 0 -ATOM 56 H 1 1 3.350 -7.117 -1.484 0.00 0.00 0 -ATOM 57 H 1 1 3.087 -6.325 -0.278 0.00 0.00 0 -ATOM 58 O 1 1 5.510 -5.284 -2.264 0.00 0.00 0 -ATOM 59 H 1 1 5.618 -5.573 -3.256 0.00 0.00 0 -ATOM 60 H 1 1 4.628 -5.587 -2.050 0.00 0.00 0 -ATOM 61 O 1 1 5.579 -2.815 -5.644 0.00 0.00 0 -ATOM 62 H 1 1 6.570 -2.471 -5.310 0.00 0.00 0 -ATOM 63 H 1 1 4.980 -2.291 -5.077 0.00 0.00 0 -ATOM 64 O 1 1 3.760 -1.239 -4.610 0.00 0.00 0 -ATOM 65 H 1 1 2.851 -1.597 -5.162 0.00 0.00 0 -ATOM 66 H 1 1 3.589 -1.014 -3.688 0.00 0.00 0 -ATOM 67 O 1 1 5.720 -2.642 -1.358 0.00 0.00 0 -ATOM 68 H 1 1 5.729 -3.480 -1.727 0.00 0.00 0 -ATOM 69 H 1 1 5.486 -2.956 -0.474 0.00 0.00 0 -ATOM 70 O 1 1 3.359 -1.472 -2.054 0.00 0.00 0 -ATOM 71 H 1 1 4.268 -1.990 -1.755 0.00 0.00 0 -ATOM 72 H 1 1 3.170 -0.611 -1.728 0.00 0.00 0 -ATOM 73 O 1 1 -5.812 1.299 -5.845 0.00 0.00 0 -ATOM 74 H 1 1 -5.683 0.333 -5.769 0.00 0.00 0 -ATOM 75 H 1 1 -5.983 1.446 -6.799 0.00 0.00 0 -ATOM 76 O 1 1 -3.715 2.633 -4.868 0.00 0.00 0 -ATOM 77 H 1 1 -4.413 2.215 -5.461 0.00 0.00 0 -ATOM 78 H 1 1 -2.863 2.182 -5.257 0.00 0.00 0 -ATOM 79 O 1 1 -5.617 1.253 -1.511 0.00 0.00 0 -ATOM 80 H 1 1 -5.746 0.328 -1.877 0.00 0.00 0 -ATOM 81 H 1 1 -6.278 1.832 -1.918 0.00 0.00 0 -ATOM 82 O 1 1 -3.393 2.549 -2.400 0.00 0.00 0 -ATOM 83 H 1 1 -3.316 2.614 -3.382 0.00 0.00 0 -ATOM 84 H 1 1 -4.036 1.822 -2.073 0.00 0.00 0 -ATOM 85 O 1 1 -3.489 5.364 -5.495 0.00 0.00 0 -ATOM 86 H 1 1 -3.578 4.522 -5.365 0.00 0.00 0 -ATOM 87 H 1 1 -4.352 5.821 -5.193 0.00 0.00 0 -ATOM 88 O 1 1 -5.761 6.952 -4.499 0.00 0.00 0 -ATOM 89 H 1 1 -5.701 7.757 -4.927 0.00 0.00 0 -ATOM 90 H 1 1 -5.766 7.445 -3.673 0.00 0.00 0 -ATOM 91 O 1 1 -3.375 5.027 -1.439 0.00 0.00 0 -ATOM 92 H 1 1 -3.214 4.021 -1.730 0.00 0.00 0 -ATOM 93 H 1 1 -2.515 5.514 -1.703 0.00 0.00 0 -ATOM 94 O 1 1 -5.459 6.857 -1.854 0.00 0.00 0 -ATOM 95 H 1 1 -5.167 7.844 -1.633 0.00 0.00 0 -ATOM 96 H 1 1 -4.833 6.234 -1.651 0.00 0.00 0 -ATOM 97 O 1 1 -1.445 1.202 -5.905 0.00 0.00 0 -ATOM 98 H 1 1 -1.323 0.203 -5.743 0.00 0.00 0 -ATOM 99 H 1 1 -1.032 1.112 -6.855 0.00 0.00 0 -ATOM 100 O 1 1 0.995 2.175 -5.070 0.00 0.00 0 -ATOM 101 H 1 1 0.090 1.890 -5.119 0.00 0.00 0 -ATOM 102 H 1 1 1.144 3.058 -5.409 0.00 0.00 0 -ATOM 103 O 1 1 -1.183 1.540 -1.185 0.00 0.00 0 -ATOM 104 H 1 1 -1.969 1.798 -1.715 0.00 0.00 0 -ATOM 105 H 1 1 -0.365 2.110 -1.371 0.00 0.00 0 -ATOM 106 O 1 1 1.130 2.695 -2.404 0.00 0.00 0 -ATOM 107 H 1 1 1.199 2.387 -3.325 0.00 0.00 0 -ATOM 108 H 1 1 1.177 3.619 -2.347 0.00 0.00 0 -ATOM 109 O 1 1 1.275 4.961 -5.680 0.00 0.00 0 -ATOM 110 H 1 1 0.578 5.577 -5.241 0.00 0.00 0 -ATOM 111 H 1 1 2.122 5.195 -5.340 0.00 0.00 0 -ATOM 112 O 1 1 -1.095 6.651 -5.180 0.00 0.00 0 -ATOM 113 H 1 1 -1.338 7.682 -5.390 0.00 0.00 0 -ATOM 114 H 1 1 -1.953 6.137 -5.416 0.00 0.00 0 -ATOM 115 O 1 1 1.172 5.516 -1.437 0.00 0.00 0 -ATOM 116 H 1 1 0.251 5.699 -1.597 0.00 0.00 0 -ATOM 117 H 1 1 1.232 5.421 -0.523 0.00 0.00 0 -ATOM 118 O 1 1 -1.322 6.507 -2.115 0.00 0.00 0 -ATOM 119 H 1 1 -0.996 7.267 -1.659 0.00 0.00 0 -ATOM 120 H 1 1 -1.377 6.604 -3.053 0.00 0.00 0 -ATOM 121 O 1 1 3.487 1.287 -5.510 0.00 0.00 0 -ATOM 122 H 1 1 3.653 0.282 -5.322 0.00 0.00 0 -ATOM 123 H 1 1 2.596 1.632 -5.492 0.00 0.00 0 -ATOM 124 O 1 1 5.769 2.888 -4.626 0.00 0.00 0 -ATOM 125 H 1 1 6.545 2.406 -5.058 0.00 0.00 0 -ATOM 126 H 1 1 4.915 2.428 -4.823 0.00 0.00 0 -ATOM 127 O 1 1 3.645 1.257 -1.167 0.00 0.00 0 -ATOM 128 H 1 1 2.880 1.879 -1.533 0.00 0.00 0 -ATOM 129 H 1 1 4.452 1.902 -1.474 0.00 0.00 0 -ATOM 130 O 1 1 5.844 2.879 -2.040 0.00 0.00 0 -ATOM 131 H 1 1 5.861 3.132 -2.952 0.00 0.00 0 -ATOM 132 H 1 1 5.888 3.755 -1.708 0.00 0.00 0 -ATOM 133 O 1 1 5.974 5.385 -5.831 0.00 0.00 0 -ATOM 134 H 1 1 6.635 5.885 -5.388 0.00 0.00 0 -ATOM 135 H 1 1 5.780 4.767 -5.181 0.00 0.00 0 -ATOM 136 O 1 1 3.434 6.416 -4.957 0.00 0.00 0 -ATOM 137 H 1 1 3.273 7.397 -5.291 0.00 0.00 0 -ATOM 138 H 1 1 4.168 5.990 -5.276 0.00 0.00 0 -ATOM 139 O 1 1 5.621 5.853 -1.029 0.00 0.00 0 -ATOM 140 H 1 1 6.293 6.437 -1.455 0.00 0.00 0 -ATOM 141 H 1 1 4.724 6.395 -1.335 0.00 0.00 0 -ATOM 142 O 1 1 3.581 7.043 -2.271 0.00 0.00 0 -ATOM 143 H 1 1 2.667 6.615 -2.042 0.00 0.00 0 -ATOM 144 H 1 1 3.468 6.924 -3.194 0.00 0.00 0 -ATOM 145 O 1 1 -5.848 -6.558 0.889 0.00 0.00 0 -ATOM 146 H 1 1 -6.796 -6.272 1.265 0.00 0.00 0 -ATOM 147 H 1 1 -5.911 -7.539 1.241 0.00 0.00 0 -ATOM 148 O 1 1 -3.686 -5.209 1.869 0.00 0.00 0 -ATOM 149 H 1 1 -4.390 -5.860 1.544 0.00 0.00 0 -ATOM 150 H 1 1 -2.927 -5.781 1.868 0.00 0.00 0 -ATOM 151 O 1 1 -5.624 -6.398 5.887 0.00 0.00 0 -ATOM 152 H 1 1 -5.459 -6.670 6.830 0.00 0.00 0 -ATOM 153 H 1 1 -6.485 -6.136 5.839 0.00 0.00 0 -ATOM 154 O 1 1 -3.826 -4.833 4.773 0.00 0.00 0 -ATOM 155 H 1 1 -4.142 -4.768 3.835 0.00 0.00 0 -ATOM 156 H 1 1 -4.599 -5.349 5.230 0.00 0.00 0 -ATOM 157 O 1 1 -3.384 -2.658 1.258 0.00 0.00 0 -ATOM 158 H 1 1 -3.642 -3.562 1.417 0.00 0.00 0 -ATOM 159 H 1 1 -2.574 -2.315 1.727 0.00 0.00 0 -ATOM 160 O 1 1 -5.753 -1.544 2.098 0.00 0.00 0 -ATOM 161 H 1 1 -4.926 -1.867 1.607 0.00 0.00 0 -ATOM 162 H 1 1 -5.813 -0.589 1.864 0.00 0.00 0 -ATOM 163 O 1 1 -3.427 -2.321 5.570 0.00 0.00 0 -ATOM 164 H 1 1 -3.479 -3.231 5.265 0.00 0.00 0 -ATOM 165 H 1 1 -2.496 -2.115 5.379 0.00 0.00 0 -ATOM 166 O 1 1 -5.739 -1.031 4.631 0.00 0.00 0 -ATOM 167 H 1 1 -5.799 -1.261 3.739 0.00 0.00 0 -ATOM 168 H 1 1 -4.985 -1.661 4.923 0.00 0.00 0 -ATOM 169 O 1 1 -1.856 -7.029 1.916 0.00 0.00 0 -ATOM 170 H 1 1 -1.139 -6.486 2.253 0.00 0.00 0 -ATOM 171 H 1 1 -1.451 -7.892 1.841 0.00 0.00 0 -ATOM 172 O 1 1 1.104 -5.552 2.452 0.00 0.00 0 -ATOM 173 H 1 1 0.973 -5.410 3.509 0.00 0.00 0 -ATOM 174 H 1 1 1.983 -6.018 2.272 0.00 0.00 0 -ATOM 175 O 1 1 -1.489 -6.390 5.470 0.00 0.00 0 -ATOM 176 H 1 1 -2.263 -6.020 5.053 0.00 0.00 0 -ATOM 177 H 1 1 -1.435 -7.274 5.091 0.00 0.00 0 -ATOM 178 O 1 1 0.898 -5.219 4.918 0.00 0.00 0 -ATOM 179 H 1 1 0.022 -5.591 5.159 0.00 0.00 0 -ATOM 180 H 1 1 0.864 -4.368 5.512 0.00 0.00 0 -ATOM 181 O 1 1 1.061 -2.847 1.391 0.00 0.00 0 -ATOM 182 H 1 1 0.890 -2.872 0.567 0.00 0.00 0 -ATOM 183 H 1 1 1.300 -3.780 1.476 0.00 0.00 0 -ATOM 184 O 1 1 -1.258 -1.717 2.357 0.00 0.00 0 -ATOM 185 H 1 1 -0.417 -1.761 2.126 0.00 0.00 0 -ATOM 186 H 1 1 -1.327 -0.693 1.861 0.00 0.00 0 -ATOM 187 O 1 1 1.064 -2.583 5.973 0.00 0.00 0 -ATOM 188 H 1 1 0.333 -1.980 5.564 0.00 0.00 0 -ATOM 189 H 1 1 1.573 -2.013 5.498 0.00 0.00 0 -ATOM 190 O 1 1 -0.804 -1.160 5.021 0.00 0.00 0 -ATOM 191 H 1 1 -1.034 -1.440 4.011 0.00 0.00 0 -ATOM 192 H 1 1 -0.933 -0.304 5.250 0.00 0.00 0 -ATOM 193 O 1 1 3.342 -6.719 1.190 0.00 0.00 0 -ATOM 194 H 1 1 4.191 -6.273 1.484 0.00 0.00 0 -ATOM 195 H 1 1 3.466 -7.452 1.743 0.00 0.00 0 -ATOM 196 O 1 1 5.581 -5.455 2.075 0.00 0.00 0 -ATOM 197 H 1 1 5.797 -5.442 3.026 0.00 0.00 0 -ATOM 198 H 1 1 5.657 -4.564 1.774 0.00 0.00 0 -ATOM 199 O 1 1 3.355 -6.075 5.706 0.00 0.00 0 -ATOM 200 H 1 1 2.288 -5.843 5.549 0.00 0.00 0 -ATOM 201 H 1 1 3.270 -7.026 5.483 0.00 0.00 0 -ATOM 202 O 1 1 5.696 -4.992 4.782 0.00 0.00 0 -ATOM 203 H 1 1 4.903 -5.390 5.224 0.00 0.00 0 -ATOM 204 H 1 1 5.802 -4.053 5.036 0.00 0.00 0 -ATOM 205 O 1 1 5.570 -2.931 1.307 0.00 0.00 0 -ATOM 206 H 1 1 6.197 -2.246 1.548 0.00 0.00 0 -ATOM 207 H 1 1 4.611 -2.659 1.474 0.00 0.00 0 -ATOM 208 O 1 1 3.411 -1.888 2.237 0.00 0.00 0 -ATOM 209 H 1 1 2.619 -2.519 1.965 0.00 0.00 0 -ATOM 210 H 1 1 3.297 -1.663 3.209 0.00 0.00 0 -ATOM 211 O 1 1 5.496 -2.178 5.921 0.00 0.00 0 -ATOM 212 H 1 1 5.470 -2.447 6.823 0.00 0.00 0 -ATOM 213 H 1 1 6.365 -1.755 5.852 0.00 0.00 0 -ATOM 214 O 1 1 3.026 -1.007 4.804 0.00 0.00 0 -ATOM 215 H 1 1 3.658 -1.687 5.282 0.00 0.00 0 -ATOM 216 H 1 1 3.079 -0.167 5.263 0.00 0.00 0 -ATOM 217 O 1 1 -5.635 1.066 1.289 0.00 0.00 0 -ATOM 218 H 1 1 -5.618 1.248 0.258 0.00 0.00 0 -ATOM 219 H 1 1 -6.413 1.609 1.453 0.00 0.00 0 -ATOM 220 O 1 1 -3.260 2.359 2.186 0.00 0.00 0 -ATOM 221 H 1 1 -4.113 2.057 1.758 0.00 0.00 0 -ATOM 222 H 1 1 -2.471 1.788 2.036 0.00 0.00 0 -ATOM 223 O 1 1 -5.712 1.488 5.551 0.00 0.00 0 -ATOM 224 H 1 1 -5.793 0.709 4.986 0.00 0.00 0 -ATOM 225 H 1 1 -6.483 1.915 5.402 0.00 0.00 0 -ATOM 226 O 1 1 -3.089 2.542 5.028 0.00 0.00 0 -ATOM 227 H 1 1 -3.114 2.770 4.064 0.00 0.00 0 -ATOM 228 H 1 1 -3.742 1.945 5.093 0.00 0.00 0 -ATOM 229 O 1 1 -3.440 5.017 1.245 0.00 0.00 0 -ATOM 230 H 1 1 -3.472 5.009 0.259 0.00 0.00 0 -ATOM 231 H 1 1 -3.369 4.013 1.386 0.00 0.00 0 -ATOM 232 O 1 1 -5.704 6.579 1.977 0.00 0.00 0 -ATOM 233 H 1 1 -4.834 6.082 1.735 0.00 0.00 0 -ATOM 234 H 1 1 -5.706 6.586 2.943 0.00 0.00 0 -ATOM 235 O 1 1 -3.317 5.296 5.733 0.00 0.00 0 -ATOM 236 H 1 1 -3.148 5.308 6.572 0.00 0.00 0 -ATOM 237 H 1 1 -3.241 4.228 5.512 0.00 0.00 0 -ATOM 238 O 1 1 -5.458 6.522 4.705 0.00 0.00 0 -ATOM 239 H 1 1 -5.492 7.425 4.969 0.00 0.00 0 -ATOM 240 H 1 1 -4.667 6.055 4.673 0.00 0.00 0 -ATOM 241 O 1 1 -1.178 0.798 1.444 0.00 0.00 0 -ATOM 242 H 1 1 -1.498 1.121 0.459 0.00 0.00 0 -ATOM 243 H 1 1 -0.295 0.992 1.489 0.00 0.00 0 -ATOM 244 O 1 1 1.066 2.167 2.128 0.00 0.00 0 -ATOM 245 H 1 1 1.275 2.431 3.054 0.00 0.00 0 -ATOM 246 H 1 1 1.842 1.727 1.927 0.00 0.00 0 -ATOM 247 O 1 1 -0.728 1.392 5.859 0.00 0.00 0 -ATOM 248 H 1 1 -1.579 1.985 5.646 0.00 0.00 0 -ATOM 249 H 1 1 -0.018 1.870 5.388 0.00 0.00 0 -ATOM 250 O 1 1 1.512 2.918 4.559 0.00 0.00 0 -ATOM 251 H 1 1 1.564 3.805 4.991 0.00 0.00 0 -ATOM 252 H 1 1 2.403 2.533 4.897 0.00 0.00 0 -ATOM 253 O 1 1 1.150 4.853 1.175 0.00 0.00 0 -ATOM 254 H 1 1 0.941 3.935 1.354 0.00 0.00 0 -ATOM 255 H 1 1 0.455 5.377 1.536 0.00 0.00 0 -ATOM 256 O 1 1 -1.003 6.071 2.214 0.00 0.00 0 -ATOM 257 H 1 1 -1.921 5.886 1.932 0.00 0.00 0 -ATOM 258 H 1 1 -0.876 6.397 3.157 0.00 0.00 0 -ATOM 259 O 1 1 1.526 5.160 5.999 0.00 0.00 0 -ATOM 260 H 1 1 1.640 5.121 6.969 0.00 0.00 0 -ATOM 261 H 1 1 2.162 5.747 6.031 0.00 0.00 0 -ATOM 262 O 1 1 -0.959 6.479 4.868 0.00 0.00 0 -ATOM 263 H 1 1 -1.835 6.286 5.386 0.00 0.00 0 -ATOM 264 H 1 1 -0.317 6.096 5.464 0.00 0.00 0 -ATOM 265 O 1 1 3.339 0.802 1.367 0.00 0.00 0 -ATOM 266 H 1 1 3.459 0.742 0.392 0.00 0.00 0 -ATOM 267 H 1 1 3.673 0.026 1.670 0.00 0.00 0 -ATOM 268 O 1 1 5.587 2.517 1.877 0.00 0.00 0 -ATOM 269 H 1 1 4.676 2.207 1.633 0.00 0.00 0 -ATOM 270 H 1 1 5.574 3.439 1.499 0.00 0.00 0 -ATOM 271 O 1 1 3.304 1.720 6.056 0.00 0.00 0 -ATOM 272 H 1 1 3.494 1.451 7.049 0.00 0.00 0 -ATOM 273 H 1 1 4.125 1.903 5.584 0.00 0.00 0 -ATOM 274 O 1 1 5.501 2.527 4.628 0.00 0.00 0 -ATOM 275 H 1 1 5.743 2.343 3.643 0.00 0.00 0 -ATOM 276 H 1 1 5.838 3.421 4.829 0.00 0.00 0 -ATOM 277 O 1 1 5.513 5.234 1.432 0.00 0.00 0 -ATOM 278 H 1 1 5.578 5.379 0.480 0.00 0.00 0 -ATOM 279 H 1 1 6.229 5.867 1.512 0.00 0.00 0 -ATOM 280 O 1 1 3.322 6.533 2.512 0.00 0.00 0 -ATOM 281 H 1 1 2.512 6.089 2.293 0.00 0.00 0 -ATOM 282 H 1 1 4.347 5.978 2.147 0.00 0.00 0 -ATOM 283 O 1 1 5.979 4.924 5.718 0.00 0.00 0 -ATOM 284 H 1 1 6.131 4.925 6.729 0.00 0.00 0 -ATOM 285 H 1 1 6.757 5.331 5.334 0.00 0.00 0 -ATOM 286 O 1 1 3.668 6.944 5.233 0.00 0.00 0 -ATOM 287 H 1 1 3.397 6.771 4.312 0.00 0.00 0 -ATOM 288 H 1 1 4.429 6.445 5.553 0.00 0.00 0 -END -TITLE Step: 90 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 14.069 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.543 -6.218 -5.310 0.00 0.00 0 -ATOM 2 H 1 1 -4.842 -5.514 -5.370 0.00 0.00 0 -ATOM 3 H 1 1 -6.369 -5.850 -5.018 0.00 0.00 0 -ATOM 4 O 1 1 -3.392 -4.872 -4.664 0.00 0.00 0 -ATOM 5 H 1 1 -2.958 -4.830 -3.800 0.00 0.00 0 -ATOM 6 H 1 1 -3.359 -3.892 -4.896 0.00 0.00 0 -ATOM 7 O 1 1 -5.398 -5.905 -1.704 0.00 0.00 0 -ATOM 8 H 1 1 -6.343 -5.752 -1.989 0.00 0.00 0 -ATOM 9 H 1 1 -5.620 -5.770 -0.727 0.00 0.00 0 -ATOM 10 O 1 1 -2.795 -5.119 -2.076 0.00 0.00 0 -ATOM 11 H 1 1 -3.692 -5.505 -1.927 0.00 0.00 0 -ATOM 12 H 1 1 -2.946 -4.153 -1.771 0.00 0.00 0 -ATOM 13 O 1 1 -3.240 -2.524 -5.758 0.00 0.00 0 -ATOM 14 H 1 1 -2.367 -2.129 -5.415 0.00 0.00 0 -ATOM 15 H 1 1 -3.306 -2.352 -6.697 0.00 0.00 0 -ATOM 16 O 1 1 -5.843 -1.889 -4.679 0.00 0.00 0 -ATOM 17 H 1 1 -4.952 -2.061 -5.062 0.00 0.00 0 -ATOM 18 H 1 1 -5.723 -1.623 -3.816 0.00 0.00 0 -ATOM 19 O 1 1 -3.008 -2.645 -1.448 0.00 0.00 0 -ATOM 20 H 1 1 -2.172 -2.129 -1.731 0.00 0.00 0 -ATOM 21 H 1 1 -3.069 -2.597 -0.472 0.00 0.00 0 -ATOM 22 O 1 1 -5.414 -1.427 -2.190 0.00 0.00 0 -ATOM 23 H 1 1 -4.671 -2.016 -1.881 0.00 0.00 0 -ATOM 24 H 1 1 -6.201 -1.816 -1.757 0.00 0.00 0 -ATOM 25 O 1 1 -1.363 -6.344 -5.779 0.00 0.00 0 -ATOM 26 H 1 1 -2.169 -5.850 -5.439 0.00 0.00 0 -ATOM 27 H 1 1 -1.303 -6.186 -6.689 0.00 0.00 0 -ATOM 28 O 1 1 1.096 -5.363 -5.045 0.00 0.00 0 -ATOM 29 H 1 1 0.277 -5.854 -5.301 0.00 0.00 0 -ATOM 30 H 1 1 0.953 -5.340 -4.054 0.00 0.00 0 -ATOM 31 O 1 1 -0.875 -6.796 -1.102 0.00 0.00 0 -ATOM 32 H 1 1 -1.615 -6.365 -1.583 0.00 0.00 0 -ATOM 33 H 1 1 -1.292 -6.658 -0.151 0.00 0.00 0 -ATOM 34 O 1 1 0.748 -5.152 -2.474 0.00 0.00 0 -ATOM 35 H 1 1 0.177 -5.803 -1.902 0.00 0.00 0 -ATOM 36 H 1 1 1.649 -5.426 -2.060 0.00 0.00 0 -ATOM 37 O 1 1 1.455 -2.537 -5.711 0.00 0.00 0 -ATOM 38 H 1 1 1.425 -3.526 -5.612 0.00 0.00 0 -ATOM 39 H 1 1 1.249 -2.364 -6.686 0.00 0.00 0 -ATOM 40 O 1 1 -0.873 -1.320 -4.940 0.00 0.00 0 -ATOM 41 H 1 1 0.003 -1.747 -5.126 0.00 0.00 0 -ATOM 42 H 1 1 -1.048 -1.399 -3.969 0.00 0.00 0 -ATOM 43 O 1 1 0.973 -2.762 -1.248 0.00 0.00 0 -ATOM 44 H 1 1 1.066 -3.399 -1.992 0.00 0.00 0 -ATOM 45 H 1 1 1.846 -2.373 -1.388 0.00 0.00 0 -ATOM 46 O 1 1 -1.066 -1.052 -2.204 0.00 0.00 0 -ATOM 47 H 1 1 -0.210 -1.524 -1.844 0.00 0.00 0 -ATOM 48 H 1 1 -0.915 -0.157 -1.865 0.00 0.00 0 -ATOM 49 O 1 1 3.261 -6.795 -5.841 0.00 0.00 0 -ATOM 50 H 1 1 2.567 -6.172 -5.520 0.00 0.00 0 -ATOM 51 H 1 1 3.275 -6.539 -6.826 0.00 0.00 0 -ATOM 52 O 1 1 5.470 -5.573 -4.904 0.00 0.00 0 -ATOM 53 H 1 1 4.725 -6.073 -5.279 0.00 0.00 0 -ATOM 54 H 1 1 5.422 -4.699 -5.355 0.00 0.00 0 -ATOM 55 O 1 1 3.139 -6.207 -1.326 0.00 0.00 0 -ATOM 56 H 1 1 3.387 -7.148 -1.504 0.00 0.00 0 -ATOM 57 H 1 1 3.045 -6.358 -0.342 0.00 0.00 0 -ATOM 58 O 1 1 5.521 -5.291 -2.245 0.00 0.00 0 -ATOM 59 H 1 1 5.587 -5.563 -3.145 0.00 0.00 0 -ATOM 60 H 1 1 4.623 -5.575 -2.046 0.00 0.00 0 -ATOM 61 O 1 1 5.591 -2.812 -5.599 0.00 0.00 0 -ATOM 62 H 1 1 6.441 -2.455 -5.307 0.00 0.00 0 -ATOM 63 H 1 1 4.941 -2.285 -5.014 0.00 0.00 0 -ATOM 64 O 1 1 3.765 -1.245 -4.608 0.00 0.00 0 -ATOM 65 H 1 1 2.943 -1.507 -5.127 0.00 0.00 0 -ATOM 66 H 1 1 3.619 -1.022 -3.638 0.00 0.00 0 -ATOM 67 O 1 1 5.727 -2.639 -1.334 0.00 0.00 0 -ATOM 68 H 1 1 5.675 -3.537 -1.805 0.00 0.00 0 -ATOM 69 H 1 1 5.491 -3.026 -0.463 0.00 0.00 0 -ATOM 70 O 1 1 3.367 -1.474 -2.018 0.00 0.00 0 -ATOM 71 H 1 1 4.178 -1.894 -1.832 0.00 0.00 0 -ATOM 72 H 1 1 3.245 -0.614 -1.528 0.00 0.00 0 -ATOM 73 O 1 1 -5.828 1.302 -5.806 0.00 0.00 0 -ATOM 74 H 1 1 -5.648 0.387 -5.730 0.00 0.00 0 -ATOM 75 H 1 1 -5.987 1.456 -6.737 0.00 0.00 0 -ATOM 76 O 1 1 -3.722 2.639 -4.824 0.00 0.00 0 -ATOM 77 H 1 1 -4.377 2.217 -5.349 0.00 0.00 0 -ATOM 78 H 1 1 -2.867 2.236 -5.250 0.00 0.00 0 -ATOM 79 O 1 1 -5.613 1.263 -1.502 0.00 0.00 0 -ATOM 80 H 1 1 -5.731 0.356 -1.880 0.00 0.00 0 -ATOM 81 H 1 1 -6.287 1.815 -1.905 0.00 0.00 0 -ATOM 82 O 1 1 -3.390 2.554 -2.354 0.00 0.00 0 -ATOM 83 H 1 1 -3.426 2.576 -3.343 0.00 0.00 0 -ATOM 84 H 1 1 -4.008 1.836 -2.068 0.00 0.00 0 -ATOM 85 O 1 1 -3.486 5.371 -5.437 0.00 0.00 0 -ATOM 86 H 1 1 -3.533 4.402 -5.311 0.00 0.00 0 -ATOM 87 H 1 1 -4.273 5.772 -5.230 0.00 0.00 0 -ATOM 88 O 1 1 -5.758 6.947 -4.480 0.00 0.00 0 -ATOM 89 H 1 1 -5.642 7.789 -4.929 0.00 0.00 0 -ATOM 90 H 1 1 -5.748 7.373 -3.660 0.00 0.00 0 -ATOM 91 O 1 1 -3.365 5.034 -1.429 0.00 0.00 0 -ATOM 92 H 1 1 -3.288 4.075 -1.769 0.00 0.00 0 -ATOM 93 H 1 1 -2.567 5.493 -1.646 0.00 0.00 0 -ATOM 94 O 1 1 -5.450 6.874 -1.845 0.00 0.00 0 -ATOM 95 H 1 1 -5.157 7.749 -1.617 0.00 0.00 0 -ATOM 96 H 1 1 -4.774 6.157 -1.658 0.00 0.00 0 -ATOM 97 O 1 1 -1.462 1.204 -5.855 0.00 0.00 0 -ATOM 98 H 1 1 -1.344 0.212 -5.664 0.00 0.00 0 -ATOM 99 H 1 1 -1.068 1.169 -6.813 0.00 0.00 0 -ATOM 100 O 1 1 0.993 2.173 -5.048 0.00 0.00 0 -ATOM 101 H 1 1 0.113 1.864 -5.101 0.00 0.00 0 -ATOM 102 H 1 1 1.104 3.071 -5.357 0.00 0.00 0 -ATOM 103 O 1 1 -1.164 1.541 -1.171 0.00 0.00 0 -ATOM 104 H 1 1 -1.956 1.854 -1.640 0.00 0.00 0 -ATOM 105 H 1 1 -0.407 2.113 -1.392 0.00 0.00 0 -ATOM 106 O 1 1 1.143 2.687 -2.380 0.00 0.00 0 -ATOM 107 H 1 1 1.261 2.407 -3.325 0.00 0.00 0 -ATOM 108 H 1 1 1.142 3.728 -2.298 0.00 0.00 0 -ATOM 109 O 1 1 1.257 4.959 -5.617 0.00 0.00 0 -ATOM 110 H 1 1 0.566 5.549 -5.230 0.00 0.00 0 -ATOM 111 H 1 1 2.108 5.235 -5.237 0.00 0.00 0 -ATOM 112 O 1 1 -1.083 6.651 -5.137 0.00 0.00 0 -ATOM 113 H 1 1 -1.253 7.628 -5.348 0.00 0.00 0 -ATOM 114 H 1 1 -1.912 6.154 -5.310 0.00 0.00 0 -ATOM 115 O 1 1 1.162 5.500 -1.433 0.00 0.00 0 -ATOM 116 H 1 1 0.195 5.640 -1.612 0.00 0.00 0 -ATOM 117 H 1 1 1.217 5.410 -0.456 0.00 0.00 0 -ATOM 118 O 1 1 -1.301 6.506 -2.084 0.00 0.00 0 -ATOM 119 H 1 1 -0.972 7.293 -1.756 0.00 0.00 0 -ATOM 120 H 1 1 -1.416 6.620 -3.031 0.00 0.00 0 -ATOM 121 O 1 1 3.486 1.287 -5.460 0.00 0.00 0 -ATOM 122 H 1 1 3.652 0.357 -5.265 0.00 0.00 0 -ATOM 123 H 1 1 2.602 1.551 -5.439 0.00 0.00 0 -ATOM 124 O 1 1 5.777 2.886 -4.588 0.00 0.00 0 -ATOM 125 H 1 1 6.516 2.391 -4.955 0.00 0.00 0 -ATOM 126 H 1 1 4.967 2.350 -4.789 0.00 0.00 0 -ATOM 127 O 1 1 3.646 1.254 -1.155 0.00 0.00 0 -ATOM 128 H 1 1 2.985 1.795 -1.445 0.00 0.00 0 -ATOM 129 H 1 1 4.392 1.795 -1.450 0.00 0.00 0 -ATOM 130 O 1 1 5.826 2.871 -2.033 0.00 0.00 0 -ATOM 131 H 1 1 5.849 3.139 -2.964 0.00 0.00 0 -ATOM 132 H 1 1 5.882 3.807 -1.676 0.00 0.00 0 -ATOM 133 O 1 1 5.978 5.393 -5.780 0.00 0.00 0 -ATOM 134 H 1 1 6.657 5.848 -5.268 0.00 0.00 0 -ATOM 135 H 1 1 5.749 4.774 -5.071 0.00 0.00 0 -ATOM 136 O 1 1 3.428 6.424 -4.935 0.00 0.00 0 -ATOM 137 H 1 1 3.292 7.375 -5.327 0.00 0.00 0 -ATOM 138 H 1 1 4.239 5.967 -5.221 0.00 0.00 0 -ATOM 139 O 1 1 5.637 5.862 -1.005 0.00 0.00 0 -ATOM 140 H 1 1 6.325 6.439 -1.410 0.00 0.00 0 -ATOM 141 H 1 1 4.790 6.361 -1.340 0.00 0.00 0 -ATOM 142 O 1 1 3.576 7.038 -2.225 0.00 0.00 0 -ATOM 143 H 1 1 2.717 6.585 -2.001 0.00 0.00 0 -ATOM 144 H 1 1 3.519 6.982 -3.221 0.00 0.00 0 -ATOM 145 O 1 1 -5.860 -6.575 0.863 0.00 0.00 0 -ATOM 146 H 1 1 -6.734 -6.254 1.263 0.00 0.00 0 -ATOM 147 H 1 1 -5.849 -7.563 1.202 0.00 0.00 0 -ATOM 148 O 1 1 -3.685 -5.198 1.847 0.00 0.00 0 -ATOM 149 H 1 1 -4.348 -5.835 1.577 0.00 0.00 0 -ATOM 150 H 1 1 -2.993 -5.799 1.921 0.00 0.00 0 -ATOM 151 O 1 1 -5.635 -6.409 5.834 0.00 0.00 0 -ATOM 152 H 1 1 -5.486 -6.734 6.758 0.00 0.00 0 -ATOM 153 H 1 1 -6.624 -6.213 5.804 0.00 0.00 0 -ATOM 154 O 1 1 -3.816 -4.831 4.736 0.00 0.00 0 -ATOM 155 H 1 1 -4.067 -4.700 3.845 0.00 0.00 0 -ATOM 156 H 1 1 -4.603 -5.282 5.160 0.00 0.00 0 -ATOM 157 O 1 1 -3.389 -2.666 1.263 0.00 0.00 0 -ATOM 158 H 1 1 -3.626 -3.538 1.436 0.00 0.00 0 -ATOM 159 H 1 1 -2.559 -2.346 1.659 0.00 0.00 0 -ATOM 160 O 1 1 -5.744 -1.533 2.056 0.00 0.00 0 -ATOM 161 H 1 1 -4.911 -1.843 1.616 0.00 0.00 0 -ATOM 162 H 1 1 -5.740 -0.540 1.877 0.00 0.00 0 -ATOM 163 O 1 1 -3.433 -2.334 5.518 0.00 0.00 0 -ATOM 164 H 1 1 -3.559 -3.239 5.139 0.00 0.00 0 -ATOM 165 H 1 1 -2.521 -2.042 5.335 0.00 0.00 0 -ATOM 166 O 1 1 -5.747 -1.037 4.594 0.00 0.00 0 -ATOM 167 H 1 1 -5.749 -1.322 3.673 0.00 0.00 0 -ATOM 168 H 1 1 -5.053 -1.594 4.875 0.00 0.00 0 -ATOM 169 O 1 1 -1.846 -7.025 1.922 0.00 0.00 0 -ATOM 170 H 1 1 -1.151 -6.453 2.240 0.00 0.00 0 -ATOM 171 H 1 1 -1.442 -7.871 1.830 0.00 0.00 0 -ATOM 172 O 1 1 1.111 -5.543 2.424 0.00 0.00 0 -ATOM 173 H 1 1 0.998 -5.416 3.469 0.00 0.00 0 -ATOM 174 H 1 1 1.897 -5.980 2.226 0.00 0.00 0 -ATOM 175 O 1 1 -1.481 -6.394 5.438 0.00 0.00 0 -ATOM 176 H 1 1 -2.258 -5.959 4.994 0.00 0.00 0 -ATOM 177 H 1 1 -1.386 -7.282 4.961 0.00 0.00 0 -ATOM 178 O 1 1 0.918 -5.233 4.885 0.00 0.00 0 -ATOM 179 H 1 1 0.002 -5.511 5.140 0.00 0.00 0 -ATOM 180 H 1 1 0.837 -4.379 5.366 0.00 0.00 0 -ATOM 181 O 1 1 1.061 -2.852 1.387 0.00 0.00 0 -ATOM 182 H 1 1 0.898 -2.928 0.423 0.00 0.00 0 -ATOM 183 H 1 1 1.223 -3.760 1.443 0.00 0.00 0 -ATOM 184 O 1 1 -1.245 -1.719 2.337 0.00 0.00 0 -ATOM 185 H 1 1 -0.278 -1.714 2.150 0.00 0.00 0 -ATOM 186 H 1 1 -1.362 -0.704 1.893 0.00 0.00 0 -ATOM 187 O 1 1 1.030 -2.580 5.921 0.00 0.00 0 -ATOM 188 H 1 1 0.294 -1.999 5.534 0.00 0.00 0 -ATOM 189 H 1 1 1.689 -1.993 5.390 0.00 0.00 0 -ATOM 190 O 1 1 -0.779 -1.157 4.968 0.00 0.00 0 -ATOM 191 H 1 1 -1.098 -1.450 4.117 0.00 0.00 0 -ATOM 192 H 1 1 -1.024 -0.303 5.271 0.00 0.00 0 -ATOM 193 O 1 1 3.349 -6.706 1.185 0.00 0.00 0 -ATOM 194 H 1 1 4.165 -6.233 1.485 0.00 0.00 0 -ATOM 195 H 1 1 3.551 -7.461 1.809 0.00 0.00 0 -ATOM 196 O 1 1 5.571 -5.466 2.052 0.00 0.00 0 -ATOM 197 H 1 1 5.819 -5.488 2.984 0.00 0.00 0 -ATOM 198 H 1 1 5.715 -4.494 1.840 0.00 0.00 0 -ATOM 199 O 1 1 3.352 -6.080 5.661 0.00 0.00 0 -ATOM 200 H 1 1 2.403 -5.796 5.421 0.00 0.00 0 -ATOM 201 H 1 1 3.350 -7.085 5.371 0.00 0.00 0 -ATOM 202 O 1 1 5.685 -4.999 4.740 0.00 0.00 0 -ATOM 203 H 1 1 4.834 -5.342 5.120 0.00 0.00 0 -ATOM 204 H 1 1 5.764 -4.154 5.055 0.00 0.00 0 -ATOM 205 O 1 1 5.572 -2.935 1.296 0.00 0.00 0 -ATOM 206 H 1 1 6.141 -2.195 1.589 0.00 0.00 0 -ATOM 207 H 1 1 4.655 -2.579 1.462 0.00 0.00 0 -ATOM 208 O 1 1 3.417 -1.884 2.204 0.00 0.00 0 -ATOM 209 H 1 1 2.625 -2.386 2.007 0.00 0.00 0 -ATOM 210 H 1 1 3.223 -1.725 3.166 0.00 0.00 0 -ATOM 211 O 1 1 5.505 -2.170 5.867 0.00 0.00 0 -ATOM 212 H 1 1 5.447 -2.404 6.826 0.00 0.00 0 -ATOM 213 H 1 1 6.383 -1.727 5.833 0.00 0.00 0 -ATOM 214 O 1 1 3.015 -1.016 4.787 0.00 0.00 0 -ATOM 215 H 1 1 3.629 -1.648 5.179 0.00 0.00 0 -ATOM 216 H 1 1 3.080 -0.180 5.283 0.00 0.00 0 -ATOM 217 O 1 1 -5.628 1.068 1.273 0.00 0.00 0 -ATOM 218 H 1 1 -5.555 1.207 0.303 0.00 0.00 0 -ATOM 219 H 1 1 -6.421 1.569 1.457 0.00 0.00 0 -ATOM 220 O 1 1 -3.272 2.359 2.162 0.00 0.00 0 -ATOM 221 H 1 1 -4.056 2.063 1.703 0.00 0.00 0 -ATOM 222 H 1 1 -2.485 1.762 2.071 0.00 0.00 0 -ATOM 223 O 1 1 -5.703 1.489 5.498 0.00 0.00 0 -ATOM 224 H 1 1 -5.802 0.686 4.911 0.00 0.00 0 -ATOM 225 H 1 1 -6.646 1.866 5.405 0.00 0.00 0 -ATOM 226 O 1 1 -3.108 2.554 4.979 0.00 0.00 0 -ATOM 227 H 1 1 -3.151 2.754 4.006 0.00 0.00 0 -ATOM 228 H 1 1 -3.832 1.867 5.034 0.00 0.00 0 -ATOM 229 O 1 1 -3.457 5.011 1.256 0.00 0.00 0 -ATOM 230 H 1 1 -3.444 4.998 0.278 0.00 0.00 0 -ATOM 231 H 1 1 -3.364 4.061 1.368 0.00 0.00 0 -ATOM 232 O 1 1 -5.706 6.575 1.963 0.00 0.00 0 -ATOM 233 H 1 1 -4.878 6.076 1.786 0.00 0.00 0 -ATOM 234 H 1 1 -5.655 6.562 2.944 0.00 0.00 0 -ATOM 235 O 1 1 -3.314 5.281 5.672 0.00 0.00 0 -ATOM 236 H 1 1 -3.230 5.285 6.740 0.00 0.00 0 -ATOM 237 H 1 1 -3.287 4.357 5.542 0.00 0.00 0 -ATOM 238 O 1 1 -5.458 6.536 4.665 0.00 0.00 0 -ATOM 239 H 1 1 -5.420 7.450 4.947 0.00 0.00 0 -ATOM 240 H 1 1 -4.621 6.062 4.670 0.00 0.00 0 -ATOM 241 O 1 1 -1.197 0.794 1.425 0.00 0.00 0 -ATOM 242 H 1 1 -1.454 1.095 0.459 0.00 0.00 0 -ATOM 243 H 1 1 -0.236 1.068 1.500 0.00 0.00 0 -ATOM 244 O 1 1 1.043 2.166 2.109 0.00 0.00 0 -ATOM 245 H 1 1 1.280 2.440 3.074 0.00 0.00 0 -ATOM 246 H 1 1 1.924 1.693 1.935 0.00 0.00 0 -ATOM 247 O 1 1 -0.734 1.394 5.809 0.00 0.00 0 -ATOM 248 H 1 1 -1.498 1.961 5.572 0.00 0.00 0 -ATOM 249 H 1 1 -0.024 1.796 5.277 0.00 0.00 0 -ATOM 250 O 1 1 1.531 2.909 4.524 0.00 0.00 0 -ATOM 251 H 1 1 1.517 3.753 5.002 0.00 0.00 0 -ATOM 252 H 1 1 2.390 2.560 4.851 0.00 0.00 0 -ATOM 253 O 1 1 1.158 4.864 1.149 0.00 0.00 0 -ATOM 254 H 1 1 0.968 3.948 1.386 0.00 0.00 0 -ATOM 255 H 1 1 0.416 5.294 1.518 0.00 0.00 0 -ATOM 256 O 1 1 -1.003 6.074 2.204 0.00 0.00 0 -ATOM 257 H 1 1 -1.877 5.858 1.895 0.00 0.00 0 -ATOM 258 H 1 1 -0.909 6.393 3.151 0.00 0.00 0 -ATOM 259 O 1 1 1.526 5.162 5.951 0.00 0.00 0 -ATOM 260 H 1 1 1.521 5.169 6.869 0.00 0.00 0 -ATOM 261 H 1 1 2.301 5.829 5.945 0.00 0.00 0 -ATOM 262 O 1 1 -0.965 6.472 4.838 0.00 0.00 0 -ATOM 263 H 1 1 -1.789 6.328 5.215 0.00 0.00 0 -ATOM 264 H 1 1 -0.391 6.032 5.467 0.00 0.00 0 -ATOM 265 O 1 1 3.337 0.816 1.347 0.00 0.00 0 -ATOM 266 H 1 1 3.427 0.787 0.399 0.00 0.00 0 -ATOM 267 H 1 1 3.704 -0.082 1.699 0.00 0.00 0 -ATOM 268 O 1 1 5.582 2.528 1.853 0.00 0.00 0 -ATOM 269 H 1 1 4.719 2.242 1.625 0.00 0.00 0 -ATOM 270 H 1 1 5.543 3.427 1.543 0.00 0.00 0 -ATOM 271 O 1 1 3.291 1.724 5.999 0.00 0.00 0 -ATOM 272 H 1 1 3.462 1.493 6.978 0.00 0.00 0 -ATOM 273 H 1 1 4.172 1.952 5.572 0.00 0.00 0 -ATOM 274 O 1 1 5.512 2.540 4.601 0.00 0.00 0 -ATOM 275 H 1 1 5.727 2.393 3.646 0.00 0.00 0 -ATOM 276 H 1 1 5.772 3.495 4.780 0.00 0.00 0 -ATOM 277 O 1 1 5.500 5.237 1.412 0.00 0.00 0 -ATOM 278 H 1 1 5.520 5.315 0.490 0.00 0.00 0 -ATOM 279 H 1 1 6.259 5.870 1.502 0.00 0.00 0 -ATOM 280 O 1 1 3.325 6.531 2.477 0.00 0.00 0 -ATOM 281 H 1 1 2.552 6.051 2.227 0.00 0.00 0 -ATOM 282 H 1 1 4.190 5.926 2.113 0.00 0.00 0 -ATOM 283 O 1 1 5.977 4.926 5.655 0.00 0.00 0 -ATOM 284 H 1 1 6.109 4.950 6.629 0.00 0.00 0 -ATOM 285 H 1 1 6.748 5.321 5.291 0.00 0.00 0 -ATOM 286 O 1 1 3.663 6.943 5.170 0.00 0.00 0 -ATOM 287 H 1 1 3.377 6.802 4.240 0.00 0.00 0 -ATOM 288 H 1 1 4.393 6.448 5.480 0.00 0.00 0 -END -TITLE Step: 100 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.947 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.540 -6.224 -5.268 0.00 0.00 0 -ATOM 2 H 1 1 -4.811 -5.542 -5.258 0.00 0.00 0 -ATOM 3 H 1 1 -6.383 -5.836 -4.933 0.00 0.00 0 -ATOM 4 O 1 1 -3.382 -4.870 -4.640 0.00 0.00 0 -ATOM 5 H 1 1 -2.951 -4.896 -3.702 0.00 0.00 0 -ATOM 6 H 1 1 -3.333 -3.874 -4.811 0.00 0.00 0 -ATOM 7 O 1 1 -5.389 -5.915 -1.672 0.00 0.00 0 -ATOM 8 H 1 1 -6.521 -5.721 -1.975 0.00 0.00 0 -ATOM 9 H 1 1 -5.564 -5.876 -0.786 0.00 0.00 0 -ATOM 10 O 1 1 -2.796 -5.121 -2.055 0.00 0.00 0 -ATOM 11 H 1 1 -3.753 -5.422 -2.007 0.00 0.00 0 -ATOM 12 H 1 1 -2.971 -4.195 -1.745 0.00 0.00 0 -ATOM 13 O 1 1 -3.239 -2.521 -5.691 0.00 0.00 0 -ATOM 14 H 1 1 -2.415 -2.036 -5.364 0.00 0.00 0 -ATOM 15 H 1 1 -3.319 -2.344 -6.641 0.00 0.00 0 -ATOM 16 O 1 1 -5.848 -1.895 -4.658 0.00 0.00 0 -ATOM 17 H 1 1 -4.852 -2.042 -5.062 0.00 0.00 0 -ATOM 18 H 1 1 -5.600 -1.455 -3.647 0.00 0.00 0 -ATOM 19 O 1 1 -3.027 -2.652 -1.446 0.00 0.00 0 -ATOM 20 H 1 1 -2.234 -2.155 -1.646 0.00 0.00 0 -ATOM 21 H 1 1 -3.035 -2.636 -0.447 0.00 0.00 0 -ATOM 22 O 1 1 -5.427 -1.434 -2.174 0.00 0.00 0 -ATOM 23 H 1 1 -4.660 -2.008 -1.846 0.00 0.00 0 -ATOM 24 H 1 1 -6.150 -1.788 -1.657 0.00 0.00 0 -ATOM 25 O 1 1 -1.362 -6.343 -5.708 0.00 0.00 0 -ATOM 26 H 1 1 -2.187 -5.830 -5.396 0.00 0.00 0 -ATOM 27 H 1 1 -1.370 -6.219 -6.682 0.00 0.00 0 -ATOM 28 O 1 1 1.094 -5.367 -5.005 0.00 0.00 0 -ATOM 29 H 1 1 0.289 -5.820 -5.164 0.00 0.00 0 -ATOM 30 H 1 1 0.893 -5.311 -4.053 0.00 0.00 0 -ATOM 31 O 1 1 -0.877 -6.787 -1.107 0.00 0.00 0 -ATOM 32 H 1 1 -1.562 -6.324 -1.597 0.00 0.00 0 -ATOM 33 H 1 1 -1.285 -6.631 -0.232 0.00 0.00 0 -ATOM 34 O 1 1 0.754 -5.171 -2.440 0.00 0.00 0 -ATOM 35 H 1 1 0.189 -5.677 -1.918 0.00 0.00 0 -ATOM 36 H 1 1 1.593 -5.447 -2.056 0.00 0.00 0 -ATOM 37 O 1 1 1.447 -2.522 -5.653 0.00 0.00 0 -ATOM 38 H 1 1 1.383 -3.504 -5.546 0.00 0.00 0 -ATOM 39 H 1 1 1.365 -2.507 -6.665 0.00 0.00 0 -ATOM 40 O 1 1 -0.881 -1.322 -4.914 0.00 0.00 0 -ATOM 41 H 1 1 -0.027 -1.694 -5.072 0.00 0.00 0 -ATOM 42 H 1 1 -1.085 -1.377 -3.959 0.00 0.00 0 -ATOM 43 O 1 1 0.988 -2.777 -1.261 0.00 0.00 0 -ATOM 44 H 1 1 0.975 -3.437 -1.905 0.00 0.00 0 -ATOM 45 H 1 1 1.904 -2.412 -1.283 0.00 0.00 0 -ATOM 46 O 1 1 -1.057 -1.052 -2.190 0.00 0.00 0 -ATOM 47 H 1 1 -0.158 -1.638 -1.746 0.00 0.00 0 -ATOM 48 H 1 1 -0.998 -0.196 -1.822 0.00 0.00 0 -ATOM 49 O 1 1 3.265 -6.790 -5.781 0.00 0.00 0 -ATOM 50 H 1 1 2.488 -6.174 -5.485 0.00 0.00 0 -ATOM 51 H 1 1 3.251 -6.545 -6.675 0.00 0.00 0 -ATOM 52 O 1 1 5.485 -5.544 -4.861 0.00 0.00 0 -ATOM 53 H 1 1 4.663 -6.202 -5.326 0.00 0.00 0 -ATOM 54 H 1 1 5.371 -4.723 -5.276 0.00 0.00 0 -ATOM 55 O 1 1 3.147 -6.223 -1.329 0.00 0.00 0 -ATOM 56 H 1 1 3.421 -7.173 -1.556 0.00 0.00 0 -ATOM 57 H 1 1 3.022 -6.383 -0.395 0.00 0.00 0 -ATOM 58 O 1 1 5.536 -5.296 -2.222 0.00 0.00 0 -ATOM 59 H 1 1 5.536 -5.546 -3.133 0.00 0.00 0 -ATOM 60 H 1 1 4.589 -5.578 -2.014 0.00 0.00 0 -ATOM 61 O 1 1 5.593 -2.812 -5.557 0.00 0.00 0 -ATOM 62 H 1 1 6.372 -2.405 -5.250 0.00 0.00 0 -ATOM 63 H 1 1 4.930 -2.284 -4.997 0.00 0.00 0 -ATOM 64 O 1 1 3.773 -1.251 -4.608 0.00 0.00 0 -ATOM 65 H 1 1 3.021 -1.445 -5.004 0.00 0.00 0 -ATOM 66 H 1 1 3.599 -1.099 -3.635 0.00 0.00 0 -ATOM 67 O 1 1 5.731 -2.645 -1.314 0.00 0.00 0 -ATOM 68 H 1 1 5.650 -3.536 -1.860 0.00 0.00 0 -ATOM 69 H 1 1 5.536 -3.042 -0.438 0.00 0.00 0 -ATOM 70 O 1 1 3.366 -1.469 -1.983 0.00 0.00 0 -ATOM 71 H 1 1 4.219 -1.802 -1.859 0.00 0.00 0 -ATOM 72 H 1 1 3.394 -0.664 -1.348 0.00 0.00 0 -ATOM 73 O 1 1 -5.844 1.311 -5.766 0.00 0.00 0 -ATOM 74 H 1 1 -5.611 0.395 -5.695 0.00 0.00 0 -ATOM 75 H 1 1 -5.964 1.435 -6.723 0.00 0.00 0 -ATOM 76 O 1 1 -3.717 2.646 -4.785 0.00 0.00 0 -ATOM 77 H 1 1 -4.412 2.184 -5.263 0.00 0.00 0 -ATOM 78 H 1 1 -2.936 2.305 -5.210 0.00 0.00 0 -ATOM 79 O 1 1 -5.606 1.270 -1.492 0.00 0.00 0 -ATOM 80 H 1 1 -5.725 0.412 -1.886 0.00 0.00 0 -ATOM 81 H 1 1 -6.339 1.802 -1.885 0.00 0.00 0 -ATOM 82 O 1 1 -3.379 2.557 -2.303 0.00 0.00 0 -ATOM 83 H 1 1 -3.590 2.534 -3.326 0.00 0.00 0 -ATOM 84 H 1 1 -4.006 1.894 -2.091 0.00 0.00 0 -ATOM 85 O 1 1 -3.470 5.379 -5.389 0.00 0.00 0 -ATOM 86 H 1 1 -3.532 4.240 -5.197 0.00 0.00 0 -ATOM 87 H 1 1 -4.328 5.745 -5.187 0.00 0.00 0 -ATOM 88 O 1 1 -5.755 6.938 -4.469 0.00 0.00 0 -ATOM 89 H 1 1 -5.580 7.880 -4.966 0.00 0.00 0 -ATOM 90 H 1 1 -5.720 7.282 -3.533 0.00 0.00 0 -ATOM 91 O 1 1 -3.363 5.034 -1.418 0.00 0.00 0 -ATOM 92 H 1 1 -3.356 4.180 -1.822 0.00 0.00 0 -ATOM 93 H 1 1 -2.545 5.502 -1.624 0.00 0.00 0 -ATOM 94 O 1 1 -5.446 6.887 -1.836 0.00 0.00 0 -ATOM 95 H 1 1 -5.099 7.685 -1.576 0.00 0.00 0 -ATOM 96 H 1 1 -4.710 6.144 -1.665 0.00 0.00 0 -ATOM 97 O 1 1 -1.480 1.202 -5.808 0.00 0.00 0 -ATOM 98 H 1 1 -1.367 0.278 -5.575 0.00 0.00 0 -ATOM 99 H 1 1 -1.133 1.262 -6.728 0.00 0.00 0 -ATOM 100 O 1 1 1.000 2.171 -5.023 0.00 0.00 0 -ATOM 101 H 1 1 0.041 1.854 -5.127 0.00 0.00 0 -ATOM 102 H 1 1 1.008 3.115 -5.335 0.00 0.00 0 -ATOM 103 O 1 1 -1.146 1.542 -1.152 0.00 0.00 0 -ATOM 104 H 1 1 -1.935 1.951 -1.595 0.00 0.00 0 -ATOM 105 H 1 1 -0.462 2.123 -1.445 0.00 0.00 0 -ATOM 106 O 1 1 1.157 2.685 -2.357 0.00 0.00 0 -ATOM 107 H 1 1 1.311 2.468 -3.305 0.00 0.00 0 -ATOM 108 H 1 1 1.122 3.699 -2.269 0.00 0.00 0 -ATOM 109 O 1 1 1.240 4.955 -5.552 0.00 0.00 0 -ATOM 110 H 1 1 0.574 5.511 -5.230 0.00 0.00 0 -ATOM 111 H 1 1 2.090 5.330 -5.109 0.00 0.00 0 -ATOM 112 O 1 1 -1.070 6.653 -5.093 0.00 0.00 0 -ATOM 113 H 1 1 -1.169 7.522 -5.313 0.00 0.00 0 -ATOM 114 H 1 1 -1.880 6.203 -5.204 0.00 0.00 0 -ATOM 115 O 1 1 1.149 5.483 -1.434 0.00 0.00 0 -ATOM 116 H 1 1 0.174 5.604 -1.602 0.00 0.00 0 -ATOM 117 H 1 1 1.202 5.380 -0.386 0.00 0.00 0 -ATOM 118 O 1 1 -1.284 6.495 -2.056 0.00 0.00 0 -ATOM 119 H 1 1 -0.903 7.481 -1.799 0.00 0.00 0 -ATOM 120 H 1 1 -1.430 6.668 -3.018 0.00 0.00 0 -ATOM 121 O 1 1 3.498 1.286 -5.414 0.00 0.00 0 -ATOM 122 H 1 1 3.601 0.397 -5.171 0.00 0.00 0 -ATOM 123 H 1 1 2.468 1.461 -5.344 0.00 0.00 0 -ATOM 124 O 1 1 5.781 2.888 -4.547 0.00 0.00 0 -ATOM 125 H 1 1 6.502 2.349 -4.868 0.00 0.00 0 -ATOM 126 H 1 1 5.058 2.278 -4.775 0.00 0.00 0 -ATOM 127 O 1 1 3.649 1.245 -1.144 0.00 0.00 0 -ATOM 128 H 1 1 2.951 1.807 -1.412 0.00 0.00 0 -ATOM 129 H 1 1 4.378 1.688 -1.442 0.00 0.00 0 -ATOM 130 O 1 1 5.808 2.871 -2.023 0.00 0.00 0 -ATOM 131 H 1 1 5.834 3.098 -3.017 0.00 0.00 0 -ATOM 132 H 1 1 5.877 3.786 -1.652 0.00 0.00 0 -ATOM 133 O 1 1 5.978 5.402 -5.729 0.00 0.00 0 -ATOM 134 H 1 1 6.708 5.855 -5.147 0.00 0.00 0 -ATOM 135 H 1 1 5.742 4.739 -4.998 0.00 0.00 0 -ATOM 136 O 1 1 3.416 6.429 -4.911 0.00 0.00 0 -ATOM 137 H 1 1 3.380 7.290 -5.367 0.00 0.00 0 -ATOM 138 H 1 1 4.327 6.011 -5.218 0.00 0.00 0 -ATOM 139 O 1 1 5.649 5.876 -0.988 0.00 0.00 0 -ATOM 140 H 1 1 6.356 6.414 -1.357 0.00 0.00 0 -ATOM 141 H 1 1 4.922 6.292 -1.348 0.00 0.00 0 -ATOM 142 O 1 1 3.569 7.030 -2.181 0.00 0.00 0 -ATOM 143 H 1 1 2.794 6.553 -1.977 0.00 0.00 0 -ATOM 144 H 1 1 3.572 7.022 -3.210 0.00 0.00 0 -ATOM 145 O 1 1 -5.875 -6.595 0.840 0.00 0.00 0 -ATOM 146 H 1 1 -6.631 -6.244 1.245 0.00 0.00 0 -ATOM 147 H 1 1 -5.788 -7.498 1.142 0.00 0.00 0 -ATOM 148 O 1 1 -3.692 -5.180 1.827 0.00 0.00 0 -ATOM 149 H 1 1 -4.344 -5.815 1.574 0.00 0.00 0 -ATOM 150 H 1 1 -2.949 -5.914 1.974 0.00 0.00 0 -ATOM 151 O 1 1 -5.647 -6.424 5.786 0.00 0.00 0 -ATOM 152 H 1 1 -5.535 -6.772 6.645 0.00 0.00 0 -ATOM 153 H 1 1 -6.682 -6.276 5.764 0.00 0.00 0 -ATOM 154 O 1 1 -3.805 -4.829 4.703 0.00 0.00 0 -ATOM 155 H 1 1 -4.020 -4.645 3.786 0.00 0.00 0 -ATOM 156 H 1 1 -4.592 -5.243 5.073 0.00 0.00 0 -ATOM 157 O 1 1 -3.399 -2.663 1.262 0.00 0.00 0 -ATOM 158 H 1 1 -3.568 -3.674 1.522 0.00 0.00 0 -ATOM 159 H 1 1 -2.497 -2.431 1.641 0.00 0.00 0 -ATOM 160 O 1 1 -5.734 -1.519 2.015 0.00 0.00 0 -ATOM 161 H 1 1 -4.908 -1.820 1.636 0.00 0.00 0 -ATOM 162 H 1 1 -5.662 -0.542 1.874 0.00 0.00 0 -ATOM 163 O 1 1 -3.441 -2.345 5.465 0.00 0.00 0 -ATOM 164 H 1 1 -3.597 -3.261 5.043 0.00 0.00 0 -ATOM 165 H 1 1 -2.573 -2.014 5.279 0.00 0.00 0 -ATOM 166 O 1 1 -5.759 -1.041 4.558 0.00 0.00 0 -ATOM 167 H 1 1 -5.716 -1.391 3.542 0.00 0.00 0 -ATOM 168 H 1 1 -5.043 -1.556 4.875 0.00 0.00 0 -ATOM 169 O 1 1 -1.840 -7.016 1.925 0.00 0.00 0 -ATOM 170 H 1 1 -1.123 -6.436 2.231 0.00 0.00 0 -ATOM 171 H 1 1 -1.397 -7.909 1.826 0.00 0.00 0 -ATOM 172 O 1 1 1.106 -5.530 2.398 0.00 0.00 0 -ATOM 173 H 1 1 1.085 -5.444 3.355 0.00 0.00 0 -ATOM 174 H 1 1 1.909 -5.987 2.182 0.00 0.00 0 -ATOM 175 O 1 1 -1.475 -6.398 5.401 0.00 0.00 0 -ATOM 176 H 1 1 -2.239 -5.923 4.974 0.00 0.00 0 -ATOM 177 H 1 1 -1.351 -7.225 4.891 0.00 0.00 0 -ATOM 178 O 1 1 0.934 -5.244 4.856 0.00 0.00 0 -ATOM 179 H 1 1 0.003 -5.464 5.115 0.00 0.00 0 -ATOM 180 H 1 1 0.840 -4.373 5.199 0.00 0.00 0 -ATOM 181 O 1 1 1.065 -2.854 1.385 0.00 0.00 0 -ATOM 182 H 1 1 0.895 -2.946 0.203 0.00 0.00 0 -ATOM 183 H 1 1 1.133 -3.842 1.468 0.00 0.00 0 -ATOM 184 O 1 1 -1.232 -1.707 2.313 0.00 0.00 0 -ATOM 185 H 1 1 -0.146 -1.739 2.153 0.00 0.00 0 -ATOM 186 H 1 1 -1.383 -0.846 2.012 0.00 0.00 0 -ATOM 187 O 1 1 1.000 -2.572 5.861 0.00 0.00 0 -ATOM 188 H 1 1 0.226 -2.036 5.526 0.00 0.00 0 -ATOM 189 H 1 1 1.780 -2.032 5.324 0.00 0.00 0 -ATOM 190 O 1 1 -0.752 -1.167 4.921 0.00 0.00 0 -ATOM 191 H 1 1 -1.190 -1.401 4.136 0.00 0.00 0 -ATOM 192 H 1 1 -1.135 -0.173 5.259 0.00 0.00 0 -ATOM 193 O 1 1 3.359 -6.695 1.188 0.00 0.00 0 -ATOM 194 H 1 1 4.140 -6.179 1.465 0.00 0.00 0 -ATOM 195 H 1 1 3.581 -7.474 1.825 0.00 0.00 0 -ATOM 196 O 1 1 5.563 -5.478 2.028 0.00 0.00 0 -ATOM 197 H 1 1 5.833 -5.500 2.979 0.00 0.00 0 -ATOM 198 H 1 1 5.744 -4.436 1.909 0.00 0.00 0 -ATOM 199 O 1 1 3.344 -6.091 5.617 0.00 0.00 0 -ATOM 200 H 1 1 2.570 -5.761 5.281 0.00 0.00 0 -ATOM 201 H 1 1 3.442 -7.060 5.280 0.00 0.00 0 -ATOM 202 O 1 1 5.672 -5.014 4.699 0.00 0.00 0 -ATOM 203 H 1 1 4.777 -5.271 5.009 0.00 0.00 0 -ATOM 204 H 1 1 5.706 -4.119 5.131 0.00 0.00 0 -ATOM 205 O 1 1 5.574 -2.941 1.286 0.00 0.00 0 -ATOM 206 H 1 1 6.099 -2.184 1.645 0.00 0.00 0 -ATOM 207 H 1 1 4.729 -2.463 1.508 0.00 0.00 0 -ATOM 208 O 1 1 3.426 -1.877 2.174 0.00 0.00 0 -ATOM 209 H 1 1 2.560 -2.244 2.028 0.00 0.00 0 -ATOM 210 H 1 1 3.164 -1.759 3.094 0.00 0.00 0 -ATOM 211 O 1 1 5.516 -2.161 5.816 0.00 0.00 0 -ATOM 212 H 1 1 5.437 -2.356 6.828 0.00 0.00 0 -ATOM 213 H 1 1 6.354 -1.717 5.790 0.00 0.00 0 -ATOM 214 O 1 1 3.000 -1.025 4.769 0.00 0.00 0 -ATOM 215 H 1 1 3.665 -1.565 5.097 0.00 0.00 0 -ATOM 216 H 1 1 3.096 -0.196 5.296 0.00 0.00 0 -ATOM 217 O 1 1 -5.621 1.072 1.258 0.00 0.00 0 -ATOM 218 H 1 1 -5.510 1.144 0.339 0.00 0.00 0 -ATOM 219 H 1 1 -6.466 1.565 1.465 0.00 0.00 0 -ATOM 220 O 1 1 -3.281 2.366 2.141 0.00 0.00 0 -ATOM 221 H 1 1 -4.002 1.989 1.644 0.00 0.00 0 -ATOM 222 H 1 1 -2.542 1.717 2.067 0.00 0.00 0 -ATOM 223 O 1 1 -5.699 1.489 5.447 0.00 0.00 0 -ATOM 224 H 1 1 -5.799 0.661 4.884 0.00 0.00 0 -ATOM 225 H 1 1 -6.755 1.811 5.369 0.00 0.00 0 -ATOM 226 O 1 1 -3.128 2.564 4.932 0.00 0.00 0 -ATOM 227 H 1 1 -3.199 2.707 3.986 0.00 0.00 0 -ATOM 228 H 1 1 -3.917 1.842 4.988 0.00 0.00 0 -ATOM 229 O 1 1 -3.474 5.005 1.263 0.00 0.00 0 -ATOM 230 H 1 1 -3.421 4.998 0.282 0.00 0.00 0 -ATOM 231 H 1 1 -3.348 4.094 1.399 0.00 0.00 0 -ATOM 232 O 1 1 -5.705 6.574 1.953 0.00 0.00 0 -ATOM 233 H 1 1 -4.930 6.072 1.823 0.00 0.00 0 -ATOM 234 H 1 1 -5.616 6.535 2.935 0.00 0.00 0 -ATOM 235 O 1 1 -3.309 5.273 5.624 0.00 0.00 0 -ATOM 236 H 1 1 -3.338 5.273 6.758 0.00 0.00 0 -ATOM 237 H 1 1 -3.324 4.370 5.537 0.00 0.00 0 -ATOM 238 O 1 1 -5.467 6.549 4.623 0.00 0.00 0 -ATOM 239 H 1 1 -5.304 7.484 4.948 0.00 0.00 0 -ATOM 240 H 1 1 -4.519 6.094 4.738 0.00 0.00 0 -ATOM 241 O 1 1 -1.218 0.786 1.402 0.00 0.00 0 -ATOM 242 H 1 1 -1.336 1.046 0.536 0.00 0.00 0 -ATOM 243 H 1 1 -0.214 1.186 1.524 0.00 0.00 0 -ATOM 244 O 1 1 1.027 2.161 2.091 0.00 0.00 0 -ATOM 245 H 1 1 1.245 2.454 3.050 0.00 0.00 0 -ATOM 246 H 1 1 1.962 1.679 1.935 0.00 0.00 0 -ATOM 247 O 1 1 -0.741 1.394 5.757 0.00 0.00 0 -ATOM 248 H 1 1 -1.429 1.948 5.477 0.00 0.00 0 -ATOM 249 H 1 1 -0.031 1.731 5.180 0.00 0.00 0 -ATOM 250 O 1 1 1.551 2.900 4.487 0.00 0.00 0 -ATOM 251 H 1 1 1.470 3.721 5.035 0.00 0.00 0 -ATOM 252 H 1 1 2.354 2.576 4.862 0.00 0.00 0 -ATOM 253 O 1 1 1.173 4.874 1.120 0.00 0.00 0 -ATOM 254 H 1 1 1.009 3.945 1.432 0.00 0.00 0 -ATOM 255 H 1 1 0.291 5.250 1.548 0.00 0.00 0 -ATOM 256 O 1 1 -0.996 6.081 2.193 0.00 0.00 0 -ATOM 257 H 1 1 -1.905 5.807 1.907 0.00 0.00 0 -ATOM 258 H 1 1 -1.004 6.320 3.141 0.00 0.00 0 -ATOM 259 O 1 1 1.534 5.170 5.894 0.00 0.00 0 -ATOM 260 H 1 1 1.358 5.148 6.926 0.00 0.00 0 -ATOM 261 H 1 1 2.360 5.853 5.814 0.00 0.00 0 -ATOM 262 O 1 1 -0.966 6.473 4.805 0.00 0.00 0 -ATOM 263 H 1 1 -1.853 6.306 5.100 0.00 0.00 0 -ATOM 264 H 1 1 -0.436 5.954 5.452 0.00 0.00 0 -ATOM 265 O 1 1 3.338 0.827 1.337 0.00 0.00 0 -ATOM 266 H 1 1 3.415 0.832 0.337 0.00 0.00 0 -ATOM 267 H 1 1 3.672 -0.115 1.677 0.00 0.00 0 -ATOM 268 O 1 1 5.583 2.536 1.831 0.00 0.00 0 -ATOM 269 H 1 1 4.703 2.251 1.613 0.00 0.00 0 -ATOM 270 H 1 1 5.512 3.460 1.586 0.00 0.00 0 -ATOM 271 O 1 1 3.283 1.728 5.946 0.00 0.00 0 -ATOM 272 H 1 1 3.428 1.582 6.851 0.00 0.00 0 -ATOM 273 H 1 1 4.193 2.001 5.595 0.00 0.00 0 -ATOM 274 O 1 1 5.527 2.553 4.576 0.00 0.00 0 -ATOM 275 H 1 1 5.678 2.491 3.654 0.00 0.00 0 -ATOM 276 H 1 1 5.675 3.536 4.731 0.00 0.00 0 -ATOM 277 O 1 1 5.484 5.241 1.404 0.00 0.00 0 -ATOM 278 H 1 1 5.455 5.274 0.347 0.00 0.00 0 -ATOM 279 H 1 1 6.292 5.830 1.516 0.00 0.00 0 -ATOM 280 O 1 1 3.342 6.526 2.444 0.00 0.00 0 -ATOM 281 H 1 1 2.570 5.971 2.131 0.00 0.00 0 -ATOM 282 H 1 1 3.901 5.938 2.119 0.00 0.00 0 -ATOM 283 O 1 1 5.971 4.925 5.595 0.00 0.00 0 -ATOM 284 H 1 1 6.079 5.001 6.533 0.00 0.00 0 -ATOM 285 H 1 1 6.800 5.354 5.238 0.00 0.00 0 -ATOM 286 O 1 1 3.648 6.949 5.115 0.00 0.00 0 -ATOM 287 H 1 1 3.435 6.782 4.160 0.00 0.00 0 -ATOM 288 H 1 1 4.415 6.382 5.357 0.00 0.00 0 -END -TITLE Step: 110 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.826 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.535 -6.234 -5.231 0.00 0.00 0 -ATOM 2 H 1 1 -4.803 -5.590 -5.086 0.00 0.00 0 -ATOM 3 H 1 1 -6.387 -5.794 -4.862 0.00 0.00 0 -ATOM 4 O 1 1 -3.368 -4.864 -4.611 0.00 0.00 0 -ATOM 5 H 1 1 -2.995 -4.977 -3.677 0.00 0.00 0 -ATOM 6 H 1 1 -3.313 -3.905 -4.756 0.00 0.00 0 -ATOM 7 O 1 1 -5.396 -5.921 -1.657 0.00 0.00 0 -ATOM 8 H 1 1 -6.455 -5.719 -1.894 0.00 0.00 0 -ATOM 9 H 1 1 -5.522 -6.004 -0.681 0.00 0.00 0 -ATOM 10 O 1 1 -2.799 -5.127 -2.036 0.00 0.00 0 -ATOM 11 H 1 1 -3.785 -5.332 -2.077 0.00 0.00 0 -ATOM 12 H 1 1 -2.978 -4.225 -1.731 0.00 0.00 0 -ATOM 13 O 1 1 -3.238 -2.514 -5.623 0.00 0.00 0 -ATOM 14 H 1 1 -2.484 -1.965 -5.372 0.00 0.00 0 -ATOM 15 H 1 1 -3.316 -2.347 -6.599 0.00 0.00 0 -ATOM 16 O 1 1 -5.836 -1.894 -4.635 0.00 0.00 0 -ATOM 17 H 1 1 -4.918 -2.022 -4.994 0.00 0.00 0 -ATOM 18 H 1 1 -5.534 -1.408 -3.607 0.00 0.00 0 -ATOM 19 O 1 1 -3.049 -2.661 -1.439 0.00 0.00 0 -ATOM 20 H 1 1 -2.271 -2.125 -1.588 0.00 0.00 0 -ATOM 21 H 1 1 -3.014 -2.658 -0.437 0.00 0.00 0 -ATOM 22 O 1 1 -5.435 -1.443 -2.157 0.00 0.00 0 -ATOM 23 H 1 1 -4.684 -1.961 -1.841 0.00 0.00 0 -ATOM 24 H 1 1 -6.141 -1.800 -1.552 0.00 0.00 0 -ATOM 25 O 1 1 -1.364 -6.340 -5.637 0.00 0.00 0 -ATOM 26 H 1 1 -2.152 -5.839 -5.382 0.00 0.00 0 -ATOM 27 H 1 1 -1.460 -6.255 -6.674 0.00 0.00 0 -ATOM 28 O 1 1 1.097 -5.370 -4.969 0.00 0.00 0 -ATOM 29 H 1 1 0.217 -5.825 -5.070 0.00 0.00 0 -ATOM 30 H 1 1 0.855 -5.258 -4.014 0.00 0.00 0 -ATOM 31 O 1 1 -0.881 -6.777 -1.112 0.00 0.00 0 -ATOM 32 H 1 1 -1.551 -6.245 -1.628 0.00 0.00 0 -ATOM 33 H 1 1 -1.239 -6.622 -0.319 0.00 0.00 0 -ATOM 34 O 1 1 0.766 -5.183 -2.414 0.00 0.00 0 -ATOM 35 H 1 1 0.129 -5.631 -1.864 0.00 0.00 0 -ATOM 36 H 1 1 1.573 -5.501 -2.035 0.00 0.00 0 -ATOM 37 O 1 1 1.443 -2.511 -5.592 0.00 0.00 0 -ATOM 38 H 1 1 1.347 -3.438 -5.472 0.00 0.00 0 -ATOM 39 H 1 1 1.456 -2.656 -6.620 0.00 0.00 0 -ATOM 40 O 1 1 -0.901 -1.320 -4.888 0.00 0.00 0 -ATOM 41 H 1 1 0.021 -1.681 -5.008 0.00 0.00 0 -ATOM 42 H 1 1 -1.054 -1.348 -3.924 0.00 0.00 0 -ATOM 43 O 1 1 1.003 -2.782 -1.264 0.00 0.00 0 -ATOM 44 H 1 1 0.891 -3.564 -1.896 0.00 0.00 0 -ATOM 45 H 1 1 1.953 -2.462 -1.241 0.00 0.00 0 -ATOM 46 O 1 1 -1.034 -1.067 -2.173 0.00 0.00 0 -ATOM 47 H 1 1 -0.287 -1.624 -1.737 0.00 0.00 0 -ATOM 48 H 1 1 -1.067 -0.153 -1.732 0.00 0.00 0 -ATOM 49 O 1 1 3.266 -6.783 -5.715 0.00 0.00 0 -ATOM 50 H 1 1 2.452 -6.243 -5.462 0.00 0.00 0 -ATOM 51 H 1 1 3.215 -6.521 -6.652 0.00 0.00 0 -ATOM 52 O 1 1 5.490 -5.530 -4.819 0.00 0.00 0 -ATOM 53 H 1 1 4.725 -6.187 -5.277 0.00 0.00 0 -ATOM 54 H 1 1 5.306 -4.650 -5.228 0.00 0.00 0 -ATOM 55 O 1 1 3.154 -6.240 -1.341 0.00 0.00 0 -ATOM 56 H 1 1 3.439 -7.151 -1.610 0.00 0.00 0 -ATOM 57 H 1 1 3.018 -6.421 -0.371 0.00 0.00 0 -ATOM 58 O 1 1 5.546 -5.305 -2.195 0.00 0.00 0 -ATOM 59 H 1 1 5.480 -5.526 -3.225 0.00 0.00 0 -ATOM 60 H 1 1 4.604 -5.563 -1.969 0.00 0.00 0 -ATOM 61 O 1 1 5.581 -2.818 -5.519 0.00 0.00 0 -ATOM 62 H 1 1 6.446 -2.311 -5.120 0.00 0.00 0 -ATOM 63 H 1 1 4.946 -2.293 -5.018 0.00 0.00 0 -ATOM 64 O 1 1 3.792 -1.250 -4.600 0.00 0.00 0 -ATOM 65 H 1 1 2.858 -1.476 -4.944 0.00 0.00 0 -ATOM 66 H 1 1 3.549 -1.223 -3.664 0.00 0.00 0 -ATOM 67 O 1 1 5.734 -2.659 -1.303 0.00 0.00 0 -ATOM 68 H 1 1 5.660 -3.442 -1.839 0.00 0.00 0 -ATOM 69 H 1 1 5.615 -3.024 -0.404 0.00 0.00 0 -ATOM 70 O 1 1 3.361 -1.453 -1.945 0.00 0.00 0 -ATOM 71 H 1 1 4.388 -1.767 -1.846 0.00 0.00 0 -ATOM 72 H 1 1 3.550 -0.778 -1.268 0.00 0.00 0 -ATOM 73 O 1 1 -5.859 1.322 -5.727 0.00 0.00 0 -ATOM 74 H 1 1 -5.585 0.378 -5.661 0.00 0.00 0 -ATOM 75 H 1 1 -5.916 1.393 -6.737 0.00 0.00 0 -ATOM 76 O 1 1 -3.710 2.656 -4.747 0.00 0.00 0 -ATOM 77 H 1 1 -4.485 2.129 -5.185 0.00 0.00 0 -ATOM 78 H 1 1 -2.947 2.316 -5.195 0.00 0.00 0 -ATOM 79 O 1 1 -5.601 1.281 -1.482 0.00 0.00 0 -ATOM 80 H 1 1 -5.720 0.421 -1.896 0.00 0.00 0 -ATOM 81 H 1 1 -6.395 1.771 -1.817 0.00 0.00 0 -ATOM 82 O 1 1 -3.362 2.560 -2.259 0.00 0.00 0 -ATOM 83 H 1 1 -3.712 2.526 -3.245 0.00 0.00 0 -ATOM 84 H 1 1 -4.080 1.915 -2.054 0.00 0.00 0 -ATOM 85 O 1 1 -3.452 5.371 -5.347 0.00 0.00 0 -ATOM 86 H 1 1 -3.545 4.320 -5.074 0.00 0.00 0 -ATOM 87 H 1 1 -4.409 5.734 -5.104 0.00 0.00 0 -ATOM 88 O 1 1 -5.752 6.935 -4.463 0.00 0.00 0 -ATOM 89 H 1 1 -5.554 7.876 -4.920 0.00 0.00 0 -ATOM 90 H 1 1 -5.699 7.153 -3.429 0.00 0.00 0 -ATOM 91 O 1 1 -3.368 5.039 -1.401 0.00 0.00 0 -ATOM 92 H 1 1 -3.389 4.209 -1.910 0.00 0.00 0 -ATOM 93 H 1 1 -2.466 5.513 -1.628 0.00 0.00 0 -ATOM 94 O 1 1 -5.442 6.887 -1.828 0.00 0.00 0 -ATOM 95 H 1 1 -4.979 7.737 -1.486 0.00 0.00 0 -ATOM 96 H 1 1 -4.724 6.237 -1.676 0.00 0.00 0 -ATOM 97 O 1 1 -1.499 1.204 -5.761 0.00 0.00 0 -ATOM 98 H 1 1 -1.365 0.304 -5.486 0.00 0.00 0 -ATOM 99 H 1 1 -1.184 1.337 -6.667 0.00 0.00 0 -ATOM 100 O 1 1 1.006 2.167 -4.997 0.00 0.00 0 -ATOM 101 H 1 1 0.040 1.879 -5.161 0.00 0.00 0 -ATOM 102 H 1 1 0.899 3.117 -5.308 0.00 0.00 0 -ATOM 103 O 1 1 -1.133 1.541 -1.136 0.00 0.00 0 -ATOM 104 H 1 1 -1.899 2.038 -1.540 0.00 0.00 0 -ATOM 105 H 1 1 -0.461 2.142 -1.519 0.00 0.00 0 -ATOM 106 O 1 1 1.173 2.686 -2.334 0.00 0.00 0 -ATOM 107 H 1 1 1.345 2.539 -3.267 0.00 0.00 0 -ATOM 108 H 1 1 1.124 3.582 -2.253 0.00 0.00 0 -ATOM 109 O 1 1 1.232 4.949 -5.486 0.00 0.00 0 -ATOM 110 H 1 1 0.506 5.544 -5.181 0.00 0.00 0 -ATOM 111 H 1 1 2.004 5.418 -5.021 0.00 0.00 0 -ATOM 112 O 1 1 -1.049 6.645 -5.041 0.00 0.00 0 -ATOM 113 H 1 1 -1.139 7.580 -5.342 0.00 0.00 0 -ATOM 114 H 1 1 -1.945 6.232 -5.128 0.00 0.00 0 -ATOM 115 O 1 1 1.134 5.461 -1.434 0.00 0.00 0 -ATOM 116 H 1 1 0.192 5.595 -1.576 0.00 0.00 0 -ATOM 117 H 1 1 1.178 5.336 -0.413 0.00 0.00 0 -ATOM 118 O 1 1 -1.263 6.490 -2.031 0.00 0.00 0 -ATOM 119 H 1 1 -0.904 7.552 -1.822 0.00 0.00 0 -ATOM 120 H 1 1 -1.420 6.701 -2.955 0.00 0.00 0 -ATOM 121 O 1 1 3.504 1.293 -5.370 0.00 0.00 0 -ATOM 122 H 1 1 3.554 0.336 -5.054 0.00 0.00 0 -ATOM 123 H 1 1 2.416 1.375 -5.223 0.00 0.00 0 -ATOM 124 O 1 1 5.780 2.892 -4.506 0.00 0.00 0 -ATOM 125 H 1 1 6.525 2.297 -4.814 0.00 0.00 0 -ATOM 126 H 1 1 5.124 2.218 -4.771 0.00 0.00 0 -ATOM 127 O 1 1 3.647 1.226 -1.128 0.00 0.00 0 -ATOM 128 H 1 1 2.849 1.882 -1.419 0.00 0.00 0 -ATOM 129 H 1 1 4.498 1.674 -1.488 0.00 0.00 0 -ATOM 130 O 1 1 5.790 2.875 -2.012 0.00 0.00 0 -ATOM 131 H 1 1 5.811 3.010 -3.030 0.00 0.00 0 -ATOM 132 H 1 1 5.864 3.714 -1.640 0.00 0.00 0 -ATOM 133 O 1 1 5.982 5.411 -5.669 0.00 0.00 0 -ATOM 134 H 1 1 6.712 5.869 -5.104 0.00 0.00 0 -ATOM 135 H 1 1 5.766 4.703 -5.032 0.00 0.00 0 -ATOM 136 O 1 1 3.412 6.428 -4.885 0.00 0.00 0 -ATOM 137 H 1 1 3.483 7.241 -5.427 0.00 0.00 0 -ATOM 138 H 1 1 4.309 6.133 -5.208 0.00 0.00 0 -ATOM 139 O 1 1 5.668 5.882 -0.969 0.00 0.00 0 -ATOM 140 H 1 1 6.422 6.403 -1.304 0.00 0.00 0 -ATOM 141 H 1 1 4.931 6.304 -1.427 0.00 0.00 0 -ATOM 142 O 1 1 3.568 7.026 -2.146 0.00 0.00 0 -ATOM 143 H 1 1 2.794 6.465 -1.946 0.00 0.00 0 -ATOM 144 H 1 1 3.604 7.039 -3.107 0.00 0.00 0 -ATOM 145 O 1 1 -5.883 -6.614 0.812 0.00 0.00 0 -ATOM 146 H 1 1 -6.638 -6.222 1.272 0.00 0.00 0 -ATOM 147 H 1 1 -5.754 -7.482 1.118 0.00 0.00 0 -ATOM 148 O 1 1 -3.692 -5.164 1.812 0.00 0.00 0 -ATOM 149 H 1 1 -4.410 -5.816 1.520 0.00 0.00 0 -ATOM 150 H 1 1 -2.966 -5.968 1.993 0.00 0.00 0 -ATOM 151 O 1 1 -5.668 -6.441 5.733 0.00 0.00 0 -ATOM 152 H 1 1 -5.582 -6.802 6.605 0.00 0.00 0 -ATOM 153 H 1 1 -6.594 -6.316 5.703 0.00 0.00 0 -ATOM 154 O 1 1 -3.791 -4.824 4.668 0.00 0.00 0 -ATOM 155 H 1 1 -3.987 -4.628 3.704 0.00 0.00 0 -ATOM 156 H 1 1 -4.607 -5.251 5.007 0.00 0.00 0 -ATOM 157 O 1 1 -3.408 -2.663 1.263 0.00 0.00 0 -ATOM 158 H 1 1 -3.479 -3.750 1.597 0.00 0.00 0 -ATOM 159 H 1 1 -2.461 -2.530 1.640 0.00 0.00 0 -ATOM 160 O 1 1 -5.727 -1.501 1.977 0.00 0.00 0 -ATOM 161 H 1 1 -4.860 -1.832 1.638 0.00 0.00 0 -ATOM 162 H 1 1 -5.593 -0.557 1.839 0.00 0.00 0 -ATOM 163 O 1 1 -3.456 -2.354 5.413 0.00 0.00 0 -ATOM 164 H 1 1 -3.566 -3.253 5.002 0.00 0.00 0 -ATOM 165 H 1 1 -2.589 -2.036 5.199 0.00 0.00 0 -ATOM 166 O 1 1 -5.772 -1.043 4.515 0.00 0.00 0 -ATOM 167 H 1 1 -5.715 -1.405 3.518 0.00 0.00 0 -ATOM 168 H 1 1 -4.964 -1.555 4.913 0.00 0.00 0 -ATOM 169 O 1 1 -1.832 -7.005 1.927 0.00 0.00 0 -ATOM 170 H 1 1 -1.078 -6.448 2.220 0.00 0.00 0 -ATOM 171 H 1 1 -1.374 -7.903 1.843 0.00 0.00 0 -ATOM 172 O 1 1 1.098 -5.517 2.366 0.00 0.00 0 -ATOM 173 H 1 1 1.175 -5.474 3.315 0.00 0.00 0 -ATOM 174 H 1 1 1.959 -6.019 2.132 0.00 0.00 0 -ATOM 175 O 1 1 -1.469 -6.399 5.362 0.00 0.00 0 -ATOM 176 H 1 1 -2.202 -5.918 4.987 0.00 0.00 0 -ATOM 177 H 1 1 -1.316 -7.160 4.845 0.00 0.00 0 -ATOM 178 O 1 1 0.945 -5.256 4.831 0.00 0.00 0 -ATOM 179 H 1 1 0.036 -5.468 5.083 0.00 0.00 0 -ATOM 180 H 1 1 0.868 -4.286 5.062 0.00 0.00 0 -ATOM 181 O 1 1 1.067 -2.863 1.364 0.00 0.00 0 -ATOM 182 H 1 1 0.939 -2.899 0.227 0.00 0.00 0 -ATOM 183 H 1 1 1.041 -3.892 1.545 0.00 0.00 0 -ATOM 184 O 1 1 -1.204 -1.700 2.291 0.00 0.00 0 -ATOM 185 H 1 1 -0.198 -1.801 2.159 0.00 0.00 0 -ATOM 186 H 1 1 -1.421 -0.835 2.069 0.00 0.00 0 -ATOM 187 O 1 1 0.983 -2.563 5.796 0.00 0.00 0 -ATOM 188 H 1 1 0.144 -2.031 5.493 0.00 0.00 0 -ATOM 189 H 1 1 1.740 -2.123 5.334 0.00 0.00 0 -ATOM 190 O 1 1 -0.736 -1.166 4.883 0.00 0.00 0 -ATOM 191 H 1 1 -1.298 -1.348 4.037 0.00 0.00 0 -ATOM 192 H 1 1 -1.132 -0.198 5.173 0.00 0.00 0 -ATOM 193 O 1 1 3.369 -6.688 1.199 0.00 0.00 0 -ATOM 194 H 1 1 4.149 -6.116 1.436 0.00 0.00 0 -ATOM 195 H 1 1 3.557 -7.448 1.758 0.00 0.00 0 -ATOM 196 O 1 1 5.558 -5.482 2.009 0.00 0.00 0 -ATOM 197 H 1 1 5.821 -5.497 2.974 0.00 0.00 0 -ATOM 198 H 1 1 5.728 -4.475 1.939 0.00 0.00 0 -ATOM 199 O 1 1 3.347 -6.108 5.577 0.00 0.00 0 -ATOM 200 H 1 1 2.589 -5.698 5.080 0.00 0.00 0 -ATOM 201 H 1 1 3.505 -6.985 5.218 0.00 0.00 0 -ATOM 202 O 1 1 5.656 -5.022 4.661 0.00 0.00 0 -ATOM 203 H 1 1 4.732 -5.221 4.889 0.00 0.00 0 -ATOM 204 H 1 1 5.648 -4.123 5.174 0.00 0.00 0 -ATOM 205 O 1 1 5.579 -2.943 1.279 0.00 0.00 0 -ATOM 206 H 1 1 6.103 -2.244 1.682 0.00 0.00 0 -ATOM 207 H 1 1 4.785 -2.399 1.578 0.00 0.00 0 -ATOM 208 O 1 1 3.434 -1.868 2.146 0.00 0.00 0 -ATOM 209 H 1 1 2.441 -2.140 1.976 0.00 0.00 0 -ATOM 210 H 1 1 3.141 -1.741 3.059 0.00 0.00 0 -ATOM 211 O 1 1 5.522 -2.155 5.772 0.00 0.00 0 -ATOM 212 H 1 1 5.445 -2.316 6.762 0.00 0.00 0 -ATOM 213 H 1 1 6.350 -1.700 5.714 0.00 0.00 0 -ATOM 214 O 1 1 2.978 -1.031 4.753 0.00 0.00 0 -ATOM 215 H 1 1 3.825 -1.501 5.066 0.00 0.00 0 -ATOM 216 H 1 1 3.113 -0.236 5.273 0.00 0.00 0 -ATOM 217 O 1 1 -5.617 1.078 1.250 0.00 0.00 0 -ATOM 218 H 1 1 -5.486 1.099 0.266 0.00 0.00 0 -ATOM 219 H 1 1 -6.474 1.559 1.443 0.00 0.00 0 -ATOM 220 O 1 1 -3.287 2.375 2.122 0.00 0.00 0 -ATOM 221 H 1 1 -3.973 1.883 1.587 0.00 0.00 0 -ATOM 222 H 1 1 -2.610 1.676 2.029 0.00 0.00 0 -ATOM 223 O 1 1 -5.708 1.487 5.397 0.00 0.00 0 -ATOM 224 H 1 1 -5.783 0.651 4.911 0.00 0.00 0 -ATOM 225 H 1 1 -6.685 1.729 5.300 0.00 0.00 0 -ATOM 226 O 1 1 -3.157 2.567 4.888 0.00 0.00 0 -ATOM 227 H 1 1 -3.248 2.666 3.935 0.00 0.00 0 -ATOM 228 H 1 1 -3.914 1.955 4.966 0.00 0.00 0 -ATOM 229 O 1 1 -3.489 5.004 1.268 0.00 0.00 0 -ATOM 230 H 1 1 -3.416 5.000 0.279 0.00 0.00 0 -ATOM 231 H 1 1 -3.333 4.044 1.477 0.00 0.00 0 -ATOM 232 O 1 1 -5.705 6.577 1.946 0.00 0.00 0 -ATOM 233 H 1 1 -4.905 6.025 1.801 0.00 0.00 0 -ATOM 234 H 1 1 -5.622 6.513 2.921 0.00 0.00 0 -ATOM 235 O 1 1 -3.306 5.278 5.599 0.00 0.00 0 -ATOM 236 H 1 1 -3.445 5.273 6.558 0.00 0.00 0 -ATOM 237 H 1 1 -3.341 4.214 5.476 0.00 0.00 0 -ATOM 238 O 1 1 -5.469 6.559 4.584 0.00 0.00 0 -ATOM 239 H 1 1 -5.215 7.453 4.932 0.00 0.00 0 -ATOM 240 H 1 1 -4.535 6.172 4.841 0.00 0.00 0 -ATOM 241 O 1 1 -1.224 0.779 1.391 0.00 0.00 0 -ATOM 242 H 1 1 -1.216 1.030 0.461 0.00 0.00 0 -ATOM 243 H 1 1 -0.336 1.281 1.559 0.00 0.00 0 -ATOM 244 O 1 1 1.020 2.154 2.072 0.00 0.00 0 -ATOM 245 H 1 1 1.189 2.463 2.999 0.00 0.00 0 -ATOM 246 H 1 1 1.888 1.705 1.928 0.00 0.00 0 -ATOM 247 O 1 1 -0.746 1.392 5.705 0.00 0.00 0 -ATOM 248 H 1 1 -1.456 2.005 5.346 0.00 0.00 0 -ATOM 249 H 1 1 -0.030 1.660 5.100 0.00 0.00 0 -ATOM 250 O 1 1 1.562 2.897 4.447 0.00 0.00 0 -ATOM 251 H 1 1 1.424 3.699 5.053 0.00 0.00 0 -ATOM 252 H 1 1 2.367 2.535 4.938 0.00 0.00 0 -ATOM 253 O 1 1 1.182 4.883 1.099 0.00 0.00 0 -ATOM 254 H 1 1 1.077 3.968 1.460 0.00 0.00 0 -ATOM 255 H 1 1 0.253 5.201 1.533 0.00 0.00 0 -ATOM 256 O 1 1 -0.989 6.087 2.177 0.00 0.00 0 -ATOM 257 H 1 1 -1.920 5.749 1.963 0.00 0.00 0 -ATOM 258 H 1 1 -1.109 6.217 3.162 0.00 0.00 0 -ATOM 259 O 1 1 1.549 5.186 5.839 0.00 0.00 0 -ATOM 260 H 1 1 1.230 5.101 6.932 0.00 0.00 0 -ATOM 261 H 1 1 2.272 5.777 5.695 0.00 0.00 0 -ATOM 262 O 1 1 -0.962 6.475 4.771 0.00 0.00 0 -ATOM 263 H 1 1 -1.956 6.237 5.026 0.00 0.00 0 -ATOM 264 H 1 1 -0.482 5.901 5.388 0.00 0.00 0 -ATOM 265 O 1 1 3.340 0.833 1.335 0.00 0.00 0 -ATOM 266 H 1 1 3.418 0.873 0.297 0.00 0.00 0 -ATOM 267 H 1 1 3.582 -0.036 1.597 0.00 0.00 0 -ATOM 268 O 1 1 5.587 2.542 1.813 0.00 0.00 0 -ATOM 269 H 1 1 4.653 2.232 1.592 0.00 0.00 0 -ATOM 270 H 1 1 5.471 3.539 1.634 0.00 0.00 0 -ATOM 271 O 1 1 3.281 1.732 5.883 0.00 0.00 0 -ATOM 272 H 1 1 3.414 1.670 6.835 0.00 0.00 0 -ATOM 273 H 1 1 4.161 2.036 5.628 0.00 0.00 0 -ATOM 274 O 1 1 5.541 2.566 4.556 0.00 0.00 0 -ATOM 275 H 1 1 5.628 2.595 3.578 0.00 0.00 0 -ATOM 276 H 1 1 5.574 3.548 4.696 0.00 0.00 0 -ATOM 277 O 1 1 5.467 5.243 1.396 0.00 0.00 0 -ATOM 278 H 1 1 5.411 5.294 0.285 0.00 0.00 0 -ATOM 279 H 1 1 6.290 5.748 1.526 0.00 0.00 0 -ATOM 280 O 1 1 3.345 6.527 2.417 0.00 0.00 0 -ATOM 281 H 1 1 2.599 5.954 2.053 0.00 0.00 0 -ATOM 282 H 1 1 3.831 5.806 2.013 0.00 0.00 0 -ATOM 283 O 1 1 5.970 4.926 5.528 0.00 0.00 0 -ATOM 284 H 1 1 6.045 5.083 6.510 0.00 0.00 0 -ATOM 285 H 1 1 6.812 5.381 5.204 0.00 0.00 0 -ATOM 286 O 1 1 3.631 6.957 5.062 0.00 0.00 0 -ATOM 287 H 1 1 3.542 6.749 4.087 0.00 0.00 0 -ATOM 288 H 1 1 4.416 6.330 5.187 0.00 0.00 0 -END -TITLE Step: 120 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.702 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.532 -6.246 -5.190 0.00 0.00 0 -ATOM 2 H 1 1 -4.801 -5.644 -4.890 0.00 0.00 0 -ATOM 3 H 1 1 -6.331 -5.781 -4.829 0.00 0.00 0 -ATOM 4 O 1 1 -3.353 -4.863 -4.578 0.00 0.00 0 -ATOM 5 H 1 1 -3.056 -5.037 -3.700 0.00 0.00 0 -ATOM 6 H 1 1 -3.296 -3.907 -4.743 0.00 0.00 0 -ATOM 7 O 1 1 -5.411 -5.923 -1.645 0.00 0.00 0 -ATOM 8 H 1 1 -6.250 -5.730 -1.777 0.00 0.00 0 -ATOM 9 H 1 1 -5.496 -6.151 -0.562 0.00 0.00 0 -ATOM 10 O 1 1 -2.808 -5.137 -2.017 0.00 0.00 0 -ATOM 11 H 1 1 -3.786 -5.270 -2.117 0.00 0.00 0 -ATOM 12 H 1 1 -2.960 -4.199 -1.715 0.00 0.00 0 -ATOM 13 O 1 1 -3.244 -2.503 -5.555 0.00 0.00 0 -ATOM 14 H 1 1 -2.510 -1.896 -5.388 0.00 0.00 0 -ATOM 15 H 1 1 -3.307 -2.381 -6.519 0.00 0.00 0 -ATOM 16 O 1 1 -5.818 -1.881 -4.600 0.00 0.00 0 -ATOM 17 H 1 1 -5.002 -2.046 -4.919 0.00 0.00 0 -ATOM 18 H 1 1 -5.557 -1.511 -3.719 0.00 0.00 0 -ATOM 19 O 1 1 -3.069 -2.670 -1.424 0.00 0.00 0 -ATOM 20 H 1 1 -2.287 -2.057 -1.579 0.00 0.00 0 -ATOM 21 H 1 1 -3.041 -2.670 -0.459 0.00 0.00 0 -ATOM 22 O 1 1 -5.444 -1.449 -2.138 0.00 0.00 0 -ATOM 23 H 1 1 -4.671 -1.926 -1.826 0.00 0.00 0 -ATOM 24 H 1 1 -6.125 -1.819 -1.500 0.00 0.00 0 -ATOM 25 O 1 1 -1.367 -6.339 -5.570 0.00 0.00 0 -ATOM 26 H 1 1 -2.141 -5.832 -5.337 0.00 0.00 0 -ATOM 27 H 1 1 -1.524 -6.303 -6.555 0.00 0.00 0 -ATOM 28 O 1 1 1.095 -5.372 -4.931 0.00 0.00 0 -ATOM 29 H 1 1 0.175 -5.815 -5.037 0.00 0.00 0 -ATOM 30 H 1 1 0.879 -5.203 -3.957 0.00 0.00 0 -ATOM 31 O 1 1 -0.883 -6.767 -1.130 0.00 0.00 0 -ATOM 32 H 1 1 -1.555 -6.165 -1.630 0.00 0.00 0 -ATOM 33 H 1 1 -1.254 -6.601 -0.217 0.00 0.00 0 -ATOM 34 O 1 1 0.780 -5.189 -2.395 0.00 0.00 0 -ATOM 35 H 1 1 0.058 -5.644 -1.772 0.00 0.00 0 -ATOM 36 H 1 1 1.619 -5.597 -1.986 0.00 0.00 0 -ATOM 37 O 1 1 1.443 -2.498 -5.531 0.00 0.00 0 -ATOM 38 H 1 1 1.303 -3.439 -5.353 0.00 0.00 0 -ATOM 39 H 1 1 1.495 -2.735 -6.529 0.00 0.00 0 -ATOM 40 O 1 1 -0.922 -1.318 -4.861 0.00 0.00 0 -ATOM 41 H 1 1 0.054 -1.671 -4.947 0.00 0.00 0 -ATOM 42 H 1 1 -0.979 -1.307 -3.868 0.00 0.00 0 -ATOM 43 O 1 1 1.015 -2.784 -1.265 0.00 0.00 0 -ATOM 44 H 1 1 0.867 -3.653 -1.863 0.00 0.00 0 -ATOM 45 H 1 1 1.961 -2.534 -1.286 0.00 0.00 0 -ATOM 46 O 1 1 -1.010 -1.083 -2.155 0.00 0.00 0 -ATOM 47 H 1 1 -0.424 -1.564 -1.748 0.00 0.00 0 -ATOM 48 H 1 1 -1.093 -0.172 -1.663 0.00 0.00 0 -ATOM 49 O 1 1 3.266 -6.773 -5.646 0.00 0.00 0 -ATOM 50 H 1 1 2.438 -6.337 -5.432 0.00 0.00 0 -ATOM 51 H 1 1 3.203 -6.494 -6.663 0.00 0.00 0 -ATOM 52 O 1 1 5.487 -5.523 -4.775 0.00 0.00 0 -ATOM 53 H 1 1 4.862 -6.052 -5.149 0.00 0.00 0 -ATOM 54 H 1 1 5.251 -4.593 -5.168 0.00 0.00 0 -ATOM 55 O 1 1 3.160 -6.256 -1.353 0.00 0.00 0 -ATOM 56 H 1 1 3.436 -7.136 -1.660 0.00 0.00 0 -ATOM 57 H 1 1 3.053 -6.467 -0.346 0.00 0.00 0 -ATOM 58 O 1 1 5.553 -5.317 -2.173 0.00 0.00 0 -ATOM 59 H 1 1 5.446 -5.463 -3.232 0.00 0.00 0 -ATOM 60 H 1 1 4.662 -5.545 -1.902 0.00 0.00 0 -ATOM 61 O 1 1 5.572 -2.826 -5.481 0.00 0.00 0 -ATOM 62 H 1 1 6.498 -2.299 -4.999 0.00 0.00 0 -ATOM 63 H 1 1 4.912 -2.273 -5.027 0.00 0.00 0 -ATOM 64 O 1 1 3.802 -1.246 -4.591 0.00 0.00 0 -ATOM 65 H 1 1 2.759 -1.541 -4.879 0.00 0.00 0 -ATOM 66 H 1 1 3.501 -1.356 -3.659 0.00 0.00 0 -ATOM 67 O 1 1 5.736 -2.666 -1.295 0.00 0.00 0 -ATOM 68 H 1 1 5.681 -3.422 -1.819 0.00 0.00 0 -ATOM 69 H 1 1 5.704 -3.014 -0.348 0.00 0.00 0 -ATOM 70 O 1 1 3.366 -1.441 -1.902 0.00 0.00 0 -ATOM 71 H 1 1 4.415 -1.737 -1.849 0.00 0.00 0 -ATOM 72 H 1 1 3.658 -0.869 -1.235 0.00 0.00 0 -ATOM 73 O 1 1 -5.873 1.330 -5.689 0.00 0.00 0 -ATOM 74 H 1 1 -5.596 0.413 -5.629 0.00 0.00 0 -ATOM 75 H 1 1 -5.856 1.363 -6.701 0.00 0.00 0 -ATOM 76 O 1 1 -3.714 2.664 -4.711 0.00 0.00 0 -ATOM 77 H 1 1 -4.505 2.117 -5.071 0.00 0.00 0 -ATOM 78 H 1 1 -2.906 2.264 -5.203 0.00 0.00 0 -ATOM 79 O 1 1 -5.597 1.292 -1.475 0.00 0.00 0 -ATOM 80 H 1 1 -5.714 0.403 -1.888 0.00 0.00 0 -ATOM 81 H 1 1 -6.453 1.737 -1.700 0.00 0.00 0 -ATOM 82 O 1 1 -3.351 2.560 -2.218 0.00 0.00 0 -ATOM 83 H 1 1 -3.731 2.569 -3.112 0.00 0.00 0 -ATOM 84 H 1 1 -4.148 1.967 -1.937 0.00 0.00 0 -ATOM 85 O 1 1 -3.444 5.357 -5.304 0.00 0.00 0 -ATOM 86 H 1 1 -3.550 4.553 -4.971 0.00 0.00 0 -ATOM 87 H 1 1 -4.347 5.696 -5.027 0.00 0.00 0 -ATOM 88 O 1 1 -5.746 6.937 -4.451 0.00 0.00 0 -ATOM 89 H 1 1 -5.556 7.817 -4.793 0.00 0.00 0 -ATOM 90 H 1 1 -5.689 6.997 -3.443 0.00 0.00 0 -ATOM 91 O 1 1 -3.371 5.048 -1.383 0.00 0.00 0 -ATOM 92 H 1 1 -3.387 4.204 -1.980 0.00 0.00 0 -ATOM 93 H 1 1 -2.447 5.478 -1.622 0.00 0.00 0 -ATOM 94 O 1 1 -5.434 6.891 -1.818 0.00 0.00 0 -ATOM 95 H 1 1 -4.945 7.724 -1.438 0.00 0.00 0 -ATOM 96 H 1 1 -4.746 6.307 -1.674 0.00 0.00 0 -ATOM 97 O 1 1 -1.522 1.213 -5.702 0.00 0.00 0 -ATOM 98 H 1 1 -1.335 0.260 -5.414 0.00 0.00 0 -ATOM 99 H 1 1 -1.199 1.351 -6.666 0.00 0.00 0 -ATOM 100 O 1 1 1.006 2.166 -4.972 0.00 0.00 0 -ATOM 101 H 1 1 0.138 1.906 -5.176 0.00 0.00 0 -ATOM 102 H 1 1 0.824 3.082 -5.260 0.00 0.00 0 -ATOM 103 O 1 1 -1.124 1.544 -1.121 0.00 0.00 0 -ATOM 104 H 1 1 -1.872 2.090 -1.481 0.00 0.00 0 -ATOM 105 H 1 1 -0.436 2.113 -1.582 0.00 0.00 0 -ATOM 106 O 1 1 1.191 2.675 -2.305 0.00 0.00 0 -ATOM 107 H 1 1 1.368 2.602 -3.259 0.00 0.00 0 -ATOM 108 H 1 1 1.140 3.627 -2.212 0.00 0.00 0 -ATOM 109 O 1 1 1.224 4.948 -5.415 0.00 0.00 0 -ATOM 110 H 1 1 0.442 5.581 -5.130 0.00 0.00 0 -ATOM 111 H 1 1 1.890 5.489 -4.973 0.00 0.00 0 -ATOM 112 O 1 1 -1.028 6.634 -4.987 0.00 0.00 0 -ATOM 113 H 1 1 -1.129 7.643 -5.368 0.00 0.00 0 -ATOM 114 H 1 1 -2.006 6.277 -5.058 0.00 0.00 0 -ATOM 115 O 1 1 1.121 5.436 -1.432 0.00 0.00 0 -ATOM 116 H 1 1 0.189 5.616 -1.545 0.00 0.00 0 -ATOM 117 H 1 1 1.163 5.277 -0.490 0.00 0.00 0 -ATOM 118 O 1 1 -1.239 6.497 -2.006 0.00 0.00 0 -ATOM 119 H 1 1 -0.975 7.441 -1.803 0.00 0.00 0 -ATOM 120 H 1 1 -1.390 6.714 -2.907 0.00 0.00 0 -ATOM 121 O 1 1 3.502 1.293 -5.320 0.00 0.00 0 -ATOM 122 H 1 1 3.548 0.319 -4.967 0.00 0.00 0 -ATOM 123 H 1 1 2.524 1.336 -5.120 0.00 0.00 0 -ATOM 124 O 1 1 5.784 2.893 -4.464 0.00 0.00 0 -ATOM 125 H 1 1 6.533 2.295 -4.767 0.00 0.00 0 -ATOM 126 H 1 1 5.140 2.201 -4.776 0.00 0.00 0 -ATOM 127 O 1 1 3.641 1.214 -1.119 0.00 0.00 0 -ATOM 128 H 1 1 2.880 1.856 -1.405 0.00 0.00 0 -ATOM 129 H 1 1 4.525 1.656 -1.508 0.00 0.00 0 -ATOM 130 O 1 1 5.770 2.872 -2.001 0.00 0.00 0 -ATOM 131 H 1 1 5.772 2.942 -3.007 0.00 0.00 0 -ATOM 132 H 1 1 5.867 3.738 -1.601 0.00 0.00 0 -ATOM 133 O 1 1 5.989 5.422 -5.601 0.00 0.00 0 -ATOM 134 H 1 1 6.671 5.894 -5.116 0.00 0.00 0 -ATOM 135 H 1 1 5.793 4.638 -5.094 0.00 0.00 0 -ATOM 136 O 1 1 3.415 6.422 -4.858 0.00 0.00 0 -ATOM 137 H 1 1 3.524 7.246 -5.455 0.00 0.00 0 -ATOM 138 H 1 1 4.251 6.236 -5.182 0.00 0.00 0 -ATOM 139 O 1 1 5.686 5.883 -0.953 0.00 0.00 0 -ATOM 140 H 1 1 6.500 6.383 -1.248 0.00 0.00 0 -ATOM 141 H 1 1 4.899 6.361 -1.523 0.00 0.00 0 -ATOM 142 O 1 1 3.571 7.023 -2.111 0.00 0.00 0 -ATOM 143 H 1 1 2.785 6.384 -1.939 0.00 0.00 0 -ATOM 144 H 1 1 3.601 7.033 -3.039 0.00 0.00 0 -ATOM 145 O 1 1 -5.882 -6.624 0.782 0.00 0.00 0 -ATOM 146 H 1 1 -6.700 -6.223 1.316 0.00 0.00 0 -ATOM 147 H 1 1 -5.772 -7.578 1.157 0.00 0.00 0 -ATOM 148 O 1 1 -3.690 -5.159 1.799 0.00 0.00 0 -ATOM 149 H 1 1 -4.449 -5.754 1.443 0.00 0.00 0 -ATOM 150 H 1 1 -3.057 -5.923 1.960 0.00 0.00 0 -ATOM 151 O 1 1 -5.681 -6.462 5.675 0.00 0.00 0 -ATOM 152 H 1 1 -5.622 -6.792 6.615 0.00 0.00 0 -ATOM 153 H 1 1 -6.575 -6.311 5.618 0.00 0.00 0 -ATOM 154 O 1 1 -3.775 -4.815 4.621 0.00 0.00 0 -ATOM 155 H 1 1 -3.956 -4.673 3.687 0.00 0.00 0 -ATOM 156 H 1 1 -4.611 -5.289 4.946 0.00 0.00 0 -ATOM 157 O 1 1 -3.413 -2.674 1.267 0.00 0.00 0 -ATOM 158 H 1 1 -3.413 -3.691 1.597 0.00 0.00 0 -ATOM 159 H 1 1 -2.493 -2.590 1.637 0.00 0.00 0 -ATOM 160 O 1 1 -5.717 -1.486 1.941 0.00 0.00 0 -ATOM 161 H 1 1 -4.823 -1.866 1.621 0.00 0.00 0 -ATOM 162 H 1 1 -5.543 -0.523 1.773 0.00 0.00 0 -ATOM 163 O 1 1 -3.476 -2.361 5.359 0.00 0.00 0 -ATOM 164 H 1 1 -3.491 -3.249 5.008 0.00 0.00 0 -ATOM 165 H 1 1 -2.576 -2.088 5.117 0.00 0.00 0 -ATOM 166 O 1 1 -5.776 -1.049 4.469 0.00 0.00 0 -ATOM 167 H 1 1 -5.748 -1.364 3.572 0.00 0.00 0 -ATOM 168 H 1 1 -4.958 -1.504 4.912 0.00 0.00 0 -ATOM 169 O 1 1 -1.819 -6.994 1.930 0.00 0.00 0 -ATOM 170 H 1 1 -1.040 -6.491 2.182 0.00 0.00 0 -ATOM 171 H 1 1 -1.390 -7.858 1.876 0.00 0.00 0 -ATOM 172 O 1 1 1.093 -5.507 2.323 0.00 0.00 0 -ATOM 173 H 1 1 1.252 -5.488 3.351 0.00 0.00 0 -ATOM 174 H 1 1 1.926 -6.007 2.084 0.00 0.00 0 -ATOM 175 O 1 1 -1.460 -6.390 5.324 0.00 0.00 0 -ATOM 176 H 1 1 -2.202 -5.914 4.981 0.00 0.00 0 -ATOM 177 H 1 1 -1.275 -7.157 4.761 0.00 0.00 0 -ATOM 178 O 1 1 0.956 -5.260 4.806 0.00 0.00 0 -ATOM 179 H 1 1 0.065 -5.523 5.070 0.00 0.00 0 -ATOM 180 H 1 1 0.914 -4.244 4.935 0.00 0.00 0 -ATOM 181 O 1 1 1.069 -2.879 1.336 0.00 0.00 0 -ATOM 182 H 1 1 1.005 -2.839 0.432 0.00 0.00 0 -ATOM 183 H 1 1 0.952 -3.835 1.628 0.00 0.00 0 -ATOM 184 O 1 1 -1.176 -1.703 2.274 0.00 0.00 0 -ATOM 185 H 1 1 -0.309 -1.866 2.134 0.00 0.00 0 -ATOM 186 H 1 1 -1.431 -0.672 2.046 0.00 0.00 0 -ATOM 187 O 1 1 0.972 -2.565 5.731 0.00 0.00 0 -ATOM 188 H 1 1 0.124 -1.985 5.431 0.00 0.00 0 -ATOM 189 H 1 1 1.666 -2.169 5.327 0.00 0.00 0 -ATOM 190 O 1 1 -0.739 -1.154 4.840 0.00 0.00 0 -ATOM 191 H 1 1 -1.297 -1.283 3.973 0.00 0.00 0 -ATOM 192 H 1 1 -1.009 -0.342 5.063 0.00 0.00 0 -ATOM 193 O 1 1 3.378 -6.675 1.210 0.00 0.00 0 -ATOM 194 H 1 1 4.184 -6.081 1.400 0.00 0.00 0 -ATOM 195 H 1 1 3.540 -7.471 1.692 0.00 0.00 0 -ATOM 196 O 1 1 5.557 -5.482 1.995 0.00 0.00 0 -ATOM 197 H 1 1 5.766 -5.497 2.950 0.00 0.00 0 -ATOM 198 H 1 1 5.667 -4.552 1.911 0.00 0.00 0 -ATOM 199 O 1 1 3.353 -6.118 5.534 0.00 0.00 0 -ATOM 200 H 1 1 2.577 -5.696 4.922 0.00 0.00 0 -ATOM 201 H 1 1 3.541 -6.979 5.141 0.00 0.00 0 -ATOM 202 O 1 1 5.638 -5.020 4.626 0.00 0.00 0 -ATOM 203 H 1 1 4.701 -5.217 4.776 0.00 0.00 0 -ATOM 204 H 1 1 5.617 -4.229 5.145 0.00 0.00 0 -ATOM 205 O 1 1 5.584 -2.941 1.276 0.00 0.00 0 -ATOM 206 H 1 1 6.180 -2.330 1.703 0.00 0.00 0 -ATOM 207 H 1 1 4.801 -2.409 1.631 0.00 0.00 0 -ATOM 208 O 1 1 3.429 -1.856 2.118 0.00 0.00 0 -ATOM 209 H 1 1 2.414 -2.040 1.866 0.00 0.00 0 -ATOM 210 H 1 1 3.171 -1.684 3.049 0.00 0.00 0 -ATOM 211 O 1 1 5.521 -2.151 5.727 0.00 0.00 0 -ATOM 212 H 1 1 5.475 -2.300 6.673 0.00 0.00 0 -ATOM 213 H 1 1 6.376 -1.676 5.612 0.00 0.00 0 -ATOM 214 O 1 1 2.963 -1.044 4.736 0.00 0.00 0 -ATOM 215 H 1 1 3.932 -1.400 4.995 0.00 0.00 0 -ATOM 216 H 1 1 3.104 -0.238 5.234 0.00 0.00 0 -ATOM 217 O 1 1 -5.611 1.086 1.244 0.00 0.00 0 -ATOM 218 H 1 1 -5.520 1.072 0.208 0.00 0.00 0 -ATOM 219 H 1 1 -6.448 1.546 1.402 0.00 0.00 0 -ATOM 220 O 1 1 -3.295 2.379 2.100 0.00 0.00 0 -ATOM 221 H 1 1 -3.950 1.812 1.585 0.00 0.00 0 -ATOM 222 H 1 1 -2.646 1.656 1.977 0.00 0.00 0 -ATOM 223 O 1 1 -5.718 1.482 5.349 0.00 0.00 0 -ATOM 224 H 1 1 -5.763 0.607 4.937 0.00 0.00 0 -ATOM 225 H 1 1 -6.573 1.684 5.182 0.00 0.00 0 -ATOM 226 O 1 1 -3.183 2.571 4.842 0.00 0.00 0 -ATOM 227 H 1 1 -3.287 2.636 3.839 0.00 0.00 0 -ATOM 228 H 1 1 -3.940 2.094 4.970 0.00 0.00 0 -ATOM 229 O 1 1 -3.497 5.002 1.274 0.00 0.00 0 -ATOM 230 H 1 1 -3.426 4.998 0.278 0.00 0.00 0 -ATOM 231 H 1 1 -3.331 4.021 1.549 0.00 0.00 0 -ATOM 232 O 1 1 -5.704 6.578 1.938 0.00 0.00 0 -ATOM 233 H 1 1 -4.886 5.984 1.744 0.00 0.00 0 -ATOM 234 H 1 1 -5.671 6.506 2.922 0.00 0.00 0 -ATOM 235 O 1 1 -3.305 5.275 5.569 0.00 0.00 0 -ATOM 236 H 1 1 -3.552 5.294 6.417 0.00 0.00 0 -ATOM 237 H 1 1 -3.342 4.189 5.395 0.00 0.00 0 -ATOM 238 O 1 1 -5.462 6.570 4.549 0.00 0.00 0 -ATOM 239 H 1 1 -5.193 7.388 4.888 0.00 0.00 0 -ATOM 240 H 1 1 -4.659 6.241 4.938 0.00 0.00 0 -ATOM 241 O 1 1 -1.223 0.775 1.382 0.00 0.00 0 -ATOM 242 H 1 1 -1.111 1.012 0.306 0.00 0.00 0 -ATOM 243 H 1 1 -0.511 1.343 1.617 0.00 0.00 0 -ATOM 244 O 1 1 1.010 2.148 2.051 0.00 0.00 0 -ATOM 245 H 1 1 1.141 2.466 2.971 0.00 0.00 0 -ATOM 246 H 1 1 1.809 1.723 1.913 0.00 0.00 0 -ATOM 247 O 1 1 -0.753 1.395 5.645 0.00 0.00 0 -ATOM 248 H 1 1 -1.462 2.033 5.244 0.00 0.00 0 -ATOM 249 H 1 1 -0.009 1.593 5.051 0.00 0.00 0 -ATOM 250 O 1 1 1.569 2.898 4.408 0.00 0.00 0 -ATOM 251 H 1 1 1.409 3.655 5.024 0.00 0.00 0 -ATOM 252 H 1 1 2.352 2.466 5.008 0.00 0.00 0 -ATOM 253 O 1 1 1.183 4.890 1.083 0.00 0.00 0 -ATOM 254 H 1 1 1.173 4.013 1.464 0.00 0.00 0 -ATOM 255 H 1 1 0.334 5.178 1.455 0.00 0.00 0 -ATOM 256 O 1 1 -0.993 6.090 2.157 0.00 0.00 0 -ATOM 257 H 1 1 -1.875 5.715 2.020 0.00 0.00 0 -ATOM 258 H 1 1 -1.161 6.111 3.172 0.00 0.00 0 -ATOM 259 O 1 1 1.554 5.192 5.787 0.00 0.00 0 -ATOM 260 H 1 1 1.241 5.080 6.800 0.00 0.00 0 -ATOM 261 H 1 1 2.229 5.772 5.605 0.00 0.00 0 -ATOM 262 O 1 1 -0.971 6.474 4.736 0.00 0.00 0 -ATOM 263 H 1 1 -1.922 6.173 4.946 0.00 0.00 0 -ATOM 264 H 1 1 -0.506 5.870 5.289 0.00 0.00 0 -ATOM 265 O 1 1 3.339 0.846 1.329 0.00 0.00 0 -ATOM 266 H 1 1 3.427 0.915 0.318 0.00 0.00 0 -ATOM 267 H 1 1 3.512 -0.030 1.522 0.00 0.00 0 -ATOM 268 O 1 1 5.586 2.551 1.793 0.00 0.00 0 -ATOM 269 H 1 1 4.677 2.201 1.579 0.00 0.00 0 -ATOM 270 H 1 1 5.460 3.560 1.699 0.00 0.00 0 -ATOM 271 O 1 1 3.279 1.735 5.814 0.00 0.00 0 -ATOM 272 H 1 1 3.399 1.739 6.865 0.00 0.00 0 -ATOM 273 H 1 1 4.156 2.071 5.621 0.00 0.00 0 -ATOM 274 O 1 1 5.552 2.579 4.532 0.00 0.00 0 -ATOM 275 H 1 1 5.578 2.668 3.520 0.00 0.00 0 -ATOM 276 H 1 1 5.490 3.545 4.703 0.00 0.00 0 -ATOM 277 O 1 1 5.448 5.236 1.383 0.00 0.00 0 -ATOM 278 H 1 1 5.408 5.378 0.350 0.00 0.00 0 -ATOM 279 H 1 1 6.296 5.676 1.527 0.00 0.00 0 -ATOM 280 O 1 1 3.337 6.523 2.389 0.00 0.00 0 -ATOM 281 H 1 1 2.616 6.037 2.020 0.00 0.00 0 -ATOM 282 H 1 1 3.913 5.675 1.887 0.00 0.00 0 -ATOM 283 O 1 1 5.974 4.932 5.459 0.00 0.00 0 -ATOM 284 H 1 1 5.999 5.168 6.468 0.00 0.00 0 -ATOM 285 H 1 1 6.753 5.389 5.182 0.00 0.00 0 -ATOM 286 O 1 1 3.622 6.960 5.003 0.00 0.00 0 -ATOM 287 H 1 1 3.618 6.752 4.023 0.00 0.00 0 -ATOM 288 H 1 1 4.354 6.337 5.019 0.00 0.00 0 -END -TITLE Step: 130 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.574 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.526 -6.254 -5.147 0.00 0.00 0 -ATOM 2 H 1 1 -4.809 -5.708 -4.718 0.00 0.00 0 -ATOM 3 H 1 1 -6.274 -5.792 -4.813 0.00 0.00 0 -ATOM 4 O 1 1 -3.340 -4.867 -4.549 0.00 0.00 0 -ATOM 5 H 1 1 -3.077 -5.058 -3.660 0.00 0.00 0 -ATOM 6 H 1 1 -3.270 -3.873 -4.743 0.00 0.00 0 -ATOM 7 O 1 1 -5.407 -5.931 -1.622 0.00 0.00 0 -ATOM 8 H 1 1 -6.325 -5.681 -1.715 0.00 0.00 0 -ATOM 9 H 1 1 -5.492 -6.267 -0.576 0.00 0.00 0 -ATOM 10 O 1 1 -2.820 -5.149 -1.997 0.00 0.00 0 -ATOM 11 H 1 1 -3.780 -5.258 -2.119 0.00 0.00 0 -ATOM 12 H 1 1 -2.913 -4.171 -1.717 0.00 0.00 0 -ATOM 13 O 1 1 -3.254 -2.488 -5.489 0.00 0.00 0 -ATOM 14 H 1 1 -2.494 -1.843 -5.381 0.00 0.00 0 -ATOM 15 H 1 1 -3.301 -2.442 -6.437 0.00 0.00 0 -ATOM 16 O 1 1 -5.812 -1.862 -4.571 0.00 0.00 0 -ATOM 17 H 1 1 -4.908 -2.124 -4.914 0.00 0.00 0 -ATOM 18 H 1 1 -5.588 -1.644 -3.755 0.00 0.00 0 -ATOM 19 O 1 1 -3.086 -2.675 -1.409 0.00 0.00 0 -ATOM 20 H 1 1 -2.349 -2.019 -1.599 0.00 0.00 0 -ATOM 21 H 1 1 -3.101 -2.668 -0.447 0.00 0.00 0 -ATOM 22 O 1 1 -5.454 -1.453 -2.112 0.00 0.00 0 -ATOM 23 H 1 1 -4.615 -1.908 -1.802 0.00 0.00 0 -ATOM 24 H 1 1 -6.101 -1.837 -1.517 0.00 0.00 0 -ATOM 25 O 1 1 -1.369 -6.343 -5.510 0.00 0.00 0 -ATOM 26 H 1 1 -2.169 -5.786 -5.251 0.00 0.00 0 -ATOM 27 H 1 1 -1.557 -6.355 -6.414 0.00 0.00 0 -ATOM 28 O 1 1 1.086 -5.375 -4.890 0.00 0.00 0 -ATOM 29 H 1 1 0.214 -5.767 -5.035 0.00 0.00 0 -ATOM 30 H 1 1 0.952 -5.170 -3.904 0.00 0.00 0 -ATOM 31 O 1 1 -0.890 -6.746 -1.145 0.00 0.00 0 -ATOM 32 H 1 1 -1.558 -6.127 -1.586 0.00 0.00 0 -ATOM 33 H 1 1 -1.235 -6.609 -0.161 0.00 0.00 0 -ATOM 34 O 1 1 0.795 -5.199 -2.367 0.00 0.00 0 -ATOM 35 H 1 1 0.095 -5.650 -1.750 0.00 0.00 0 -ATOM 36 H 1 1 1.634 -5.671 -1.973 0.00 0.00 0 -ATOM 37 O 1 1 1.449 -2.489 -5.466 0.00 0.00 0 -ATOM 38 H 1 1 1.269 -3.454 -5.211 0.00 0.00 0 -ATOM 39 H 1 1 1.489 -2.733 -6.403 0.00 0.00 0 -ATOM 40 O 1 1 -0.937 -1.315 -4.832 0.00 0.00 0 -ATOM 41 H 1 1 -0.007 -1.646 -4.905 0.00 0.00 0 -ATOM 42 H 1 1 -0.897 -1.266 -3.833 0.00 0.00 0 -ATOM 43 O 1 1 1.020 -2.793 -1.265 0.00 0.00 0 -ATOM 44 H 1 1 0.906 -3.639 -1.759 0.00 0.00 0 -ATOM 45 H 1 1 1.959 -2.613 -1.396 0.00 0.00 0 -ATOM 46 O 1 1 -1.003 -1.084 -2.140 0.00 0.00 0 -ATOM 47 H 1 1 -0.330 -1.643 -1.616 0.00 0.00 0 -ATOM 48 H 1 1 -1.060 -0.266 -1.642 0.00 0.00 0 -ATOM 49 O 1 1 3.268 -6.760 -5.589 0.00 0.00 0 -ATOM 50 H 1 1 2.390 -6.401 -5.365 0.00 0.00 0 -ATOM 51 H 1 1 3.217 -6.490 -6.599 0.00 0.00 0 -ATOM 52 O 1 1 5.492 -5.502 -4.727 0.00 0.00 0 -ATOM 53 H 1 1 4.835 -6.039 -5.109 0.00 0.00 0 -ATOM 54 H 1 1 5.240 -4.618 -5.077 0.00 0.00 0 -ATOM 55 O 1 1 3.162 -6.268 -1.360 0.00 0.00 0 -ATOM 56 H 1 1 3.415 -7.169 -1.711 0.00 0.00 0 -ATOM 57 H 1 1 3.128 -6.501 -0.377 0.00 0.00 0 -ATOM 58 O 1 1 5.561 -5.330 -2.160 0.00 0.00 0 -ATOM 59 H 1 1 5.445 -5.384 -3.124 0.00 0.00 0 -ATOM 60 H 1 1 4.690 -5.544 -1.809 0.00 0.00 0 -ATOM 61 O 1 1 5.574 -2.830 -5.435 0.00 0.00 0 -ATOM 62 H 1 1 6.442 -2.402 -4.957 0.00 0.00 0 -ATOM 63 H 1 1 4.850 -2.227 -5.039 0.00 0.00 0 -ATOM 64 O 1 1 3.795 -1.246 -4.580 0.00 0.00 0 -ATOM 65 H 1 1 2.849 -1.585 -4.817 0.00 0.00 0 -ATOM 66 H 1 1 3.498 -1.464 -3.633 0.00 0.00 0 -ATOM 67 O 1 1 5.738 -2.663 -1.281 0.00 0.00 0 -ATOM 68 H 1 1 5.708 -3.531 -1.816 0.00 0.00 0 -ATOM 69 H 1 1 5.782 -2.993 -0.319 0.00 0.00 0 -ATOM 70 O 1 1 3.385 -1.439 -1.862 0.00 0.00 0 -ATOM 71 H 1 1 4.275 -1.730 -1.865 0.00 0.00 0 -ATOM 72 H 1 1 3.699 -0.855 -1.161 0.00 0.00 0 -ATOM 73 O 1 1 -5.886 1.337 -5.650 0.00 0.00 0 -ATOM 74 H 1 1 -5.638 0.445 -5.585 0.00 0.00 0 -ATOM 75 H 1 1 -5.793 1.377 -6.620 0.00 0.00 0 -ATOM 76 O 1 1 -3.719 2.668 -4.681 0.00 0.00 0 -ATOM 77 H 1 1 -4.464 2.151 -4.944 0.00 0.00 0 -ATOM 78 H 1 1 -2.916 2.225 -5.165 0.00 0.00 0 -ATOM 79 O 1 1 -5.595 1.301 -1.468 0.00 0.00 0 -ATOM 80 H 1 1 -5.701 0.409 -1.856 0.00 0.00 0 -ATOM 81 H 1 1 -6.499 1.714 -1.576 0.00 0.00 0 -ATOM 82 O 1 1 -3.344 2.556 -2.172 0.00 0.00 0 -ATOM 83 H 1 1 -3.692 2.635 -3.054 0.00 0.00 0 -ATOM 84 H 1 1 -4.155 2.073 -1.794 0.00 0.00 0 -ATOM 85 O 1 1 -3.440 5.359 -5.264 0.00 0.00 0 -ATOM 86 H 1 1 -3.563 4.544 -4.784 0.00 0.00 0 -ATOM 87 H 1 1 -4.224 5.671 -4.956 0.00 0.00 0 -ATOM 88 O 1 1 -5.738 6.932 -4.437 0.00 0.00 0 -ATOM 89 H 1 1 -5.571 7.835 -4.653 0.00 0.00 0 -ATOM 90 H 1 1 -5.685 6.872 -3.493 0.00 0.00 0 -ATOM 91 O 1 1 -3.368 5.054 -1.369 0.00 0.00 0 -ATOM 92 H 1 1 -3.367 4.245 -1.952 0.00 0.00 0 -ATOM 93 H 1 1 -2.513 5.414 -1.599 0.00 0.00 0 -ATOM 94 O 1 1 -5.429 6.906 -1.808 0.00 0.00 0 -ATOM 95 H 1 1 -5.011 7.639 -1.449 0.00 0.00 0 -ATOM 96 H 1 1 -4.682 6.262 -1.627 0.00 0.00 0 -ATOM 97 O 1 1 -1.546 1.220 -5.635 0.00 0.00 0 -ATOM 98 H 1 1 -1.297 0.257 -5.384 0.00 0.00 0 -ATOM 99 H 1 1 -1.208 1.289 -6.639 0.00 0.00 0 -ATOM 100 O 1 1 1.008 2.168 -4.945 0.00 0.00 0 -ATOM 101 H 1 1 0.151 1.865 -5.200 0.00 0.00 0 -ATOM 102 H 1 1 0.811 3.062 -5.211 0.00 0.00 0 -ATOM 103 O 1 1 -1.116 1.552 -1.108 0.00 0.00 0 -ATOM 104 H 1 1 -1.865 2.099 -1.426 0.00 0.00 0 -ATOM 105 H 1 1 -0.413 2.021 -1.620 0.00 0.00 0 -ATOM 106 O 1 1 1.206 2.666 -2.275 0.00 0.00 0 -ATOM 107 H 1 1 1.377 2.641 -3.251 0.00 0.00 0 -ATOM 108 H 1 1 1.159 3.710 -2.160 0.00 0.00 0 -ATOM 109 O 1 1 1.205 4.950 -5.340 0.00 0.00 0 -ATOM 110 H 1 1 0.437 5.556 -5.125 0.00 0.00 0 -ATOM 111 H 1 1 1.843 5.551 -4.928 0.00 0.00 0 -ATOM 112 O 1 1 -1.012 6.632 -4.934 0.00 0.00 0 -ATOM 113 H 1 1 -1.102 7.573 -5.328 0.00 0.00 0 -ATOM 114 H 1 1 -1.963 6.358 -5.012 0.00 0.00 0 -ATOM 115 O 1 1 1.110 5.410 -1.441 0.00 0.00 0 -ATOM 116 H 1 1 0.151 5.685 -1.515 0.00 0.00 0 -ATOM 117 H 1 1 1.160 5.205 -0.503 0.00 0.00 0 -ATOM 118 O 1 1 -1.215 6.503 -1.981 0.00 0.00 0 -ATOM 119 H 1 1 -1.049 7.335 -1.718 0.00 0.00 0 -ATOM 120 H 1 1 -1.347 6.713 -2.922 0.00 0.00 0 -ATOM 121 O 1 1 3.496 1.285 -5.269 0.00 0.00 0 -ATOM 122 H 1 1 3.598 0.376 -4.928 0.00 0.00 0 -ATOM 123 H 1 1 2.637 1.365 -5.033 0.00 0.00 0 -ATOM 124 O 1 1 5.789 2.884 -4.429 0.00 0.00 0 -ATOM 125 H 1 1 6.532 2.350 -4.718 0.00 0.00 0 -ATOM 126 H 1 1 5.124 2.258 -4.770 0.00 0.00 0 -ATOM 127 O 1 1 3.639 1.208 -1.119 0.00 0.00 0 -ATOM 128 H 1 1 2.989 1.763 -1.387 0.00 0.00 0 -ATOM 129 H 1 1 4.418 1.608 -1.481 0.00 0.00 0 -ATOM 130 O 1 1 5.750 2.862 -1.983 0.00 0.00 0 -ATOM 131 H 1 1 5.709 2.940 -2.992 0.00 0.00 0 -ATOM 132 H 1 1 5.872 3.795 -1.594 0.00 0.00 0 -ATOM 133 O 1 1 5.995 5.434 -5.537 0.00 0.00 0 -ATOM 134 H 1 1 6.661 5.954 -5.087 0.00 0.00 0 -ATOM 135 H 1 1 5.838 4.536 -5.128 0.00 0.00 0 -ATOM 136 O 1 1 3.414 6.422 -4.833 0.00 0.00 0 -ATOM 137 H 1 1 3.473 7.259 -5.390 0.00 0.00 0 -ATOM 138 H 1 1 4.294 6.240 -5.173 0.00 0.00 0 -ATOM 139 O 1 1 5.699 5.887 -0.948 0.00 0.00 0 -ATOM 140 H 1 1 6.546 6.344 -1.189 0.00 0.00 0 -ATOM 141 H 1 1 4.974 6.375 -1.536 0.00 0.00 0 -ATOM 142 O 1 1 3.570 7.010 -2.066 0.00 0.00 0 -ATOM 143 H 1 1 2.834 6.371 -1.959 0.00 0.00 0 -ATOM 144 H 1 1 3.575 7.014 -3.080 0.00 0.00 0 -ATOM 145 O 1 1 -5.881 -6.631 0.758 0.00 0.00 0 -ATOM 146 H 1 1 -6.714 -6.289 1.281 0.00 0.00 0 -ATOM 147 H 1 1 -5.831 -7.621 1.183 0.00 0.00 0 -ATOM 148 O 1 1 -3.690 -5.161 1.786 0.00 0.00 0 -ATOM 149 H 1 1 -4.433 -5.620 1.385 0.00 0.00 0 -ATOM 150 H 1 1 -3.136 -5.876 1.906 0.00 0.00 0 -ATOM 151 O 1 1 -5.684 -6.488 5.621 0.00 0.00 0 -ATOM 152 H 1 1 -5.675 -6.709 6.586 0.00 0.00 0 -ATOM 153 H 1 1 -6.690 -6.259 5.510 0.00 0.00 0 -ATOM 154 O 1 1 -3.762 -4.805 4.574 0.00 0.00 0 -ATOM 155 H 1 1 -3.935 -4.742 3.656 0.00 0.00 0 -ATOM 156 H 1 1 -4.558 -5.312 4.875 0.00 0.00 0 -ATOM 157 O 1 1 -3.413 -2.693 1.276 0.00 0.00 0 -ATOM 158 H 1 1 -3.407 -3.581 1.540 0.00 0.00 0 -ATOM 159 H 1 1 -2.546 -2.571 1.638 0.00 0.00 0 -ATOM 160 O 1 1 -5.700 -1.470 1.902 0.00 0.00 0 -ATOM 161 H 1 1 -4.836 -1.898 1.609 0.00 0.00 0 -ATOM 162 H 1 1 -5.529 -0.495 1.688 0.00 0.00 0 -ATOM 163 O 1 1 -3.492 -2.359 5.305 0.00 0.00 0 -ATOM 164 H 1 1 -3.432 -3.322 5.025 0.00 0.00 0 -ATOM 165 H 1 1 -2.586 -2.163 5.058 0.00 0.00 0 -ATOM 166 O 1 1 -5.774 -1.055 4.436 0.00 0.00 0 -ATOM 167 H 1 1 -5.780 -1.336 3.536 0.00 0.00 0 -ATOM 168 H 1 1 -5.016 -1.440 4.838 0.00 0.00 0 -ATOM 169 O 1 1 -1.804 -6.978 1.937 0.00 0.00 0 -ATOM 170 H 1 1 -0.995 -6.534 2.145 0.00 0.00 0 -ATOM 171 H 1 1 -1.425 -7.861 1.899 0.00 0.00 0 -ATOM 172 O 1 1 1.091 -5.500 2.284 0.00 0.00 0 -ATOM 173 H 1 1 1.259 -5.489 3.311 0.00 0.00 0 -ATOM 174 H 1 1 1.852 -5.971 2.004 0.00 0.00 0 -ATOM 175 O 1 1 -1.446 -6.379 5.287 0.00 0.00 0 -ATOM 176 H 1 1 -2.257 -5.907 4.943 0.00 0.00 0 -ATOM 177 H 1 1 -1.247 -7.162 4.696 0.00 0.00 0 -ATOM 178 O 1 1 0.970 -5.254 4.780 0.00 0.00 0 -ATOM 179 H 1 1 0.078 -5.596 5.080 0.00 0.00 0 -ATOM 180 H 1 1 0.950 -4.288 4.832 0.00 0.00 0 -ATOM 181 O 1 1 1.075 -2.896 1.326 0.00 0.00 0 -ATOM 182 H 1 1 1.055 -2.808 0.414 0.00 0.00 0 -ATOM 183 H 1 1 0.874 -3.740 1.672 0.00 0.00 0 -ATOM 184 O 1 1 -1.170 -1.698 2.260 0.00 0.00 0 -ATOM 185 H 1 1 -0.229 -1.932 2.040 0.00 0.00 0 -ATOM 186 H 1 1 -1.329 -0.618 1.995 0.00 0.00 0 -ATOM 187 O 1 1 0.954 -2.582 5.667 0.00 0.00 0 -ATOM 188 H 1 1 0.190 -1.934 5.351 0.00 0.00 0 -ATOM 189 H 1 1 1.729 -2.088 5.231 0.00 0.00 0 -ATOM 190 O 1 1 -0.752 -1.156 4.786 0.00 0.00 0 -ATOM 191 H 1 1 -1.178 -1.218 3.957 0.00 0.00 0 -ATOM 192 H 1 1 -0.905 -0.253 5.033 0.00 0.00 0 -ATOM 193 O 1 1 3.385 -6.656 1.218 0.00 0.00 0 -ATOM 194 H 1 1 4.198 -6.106 1.373 0.00 0.00 0 -ATOM 195 H 1 1 3.548 -7.547 1.664 0.00 0.00 0 -ATOM 196 O 1 1 5.561 -5.489 1.982 0.00 0.00 0 -ATOM 197 H 1 1 5.706 -5.484 2.951 0.00 0.00 0 -ATOM 198 H 1 1 5.584 -4.525 1.829 0.00 0.00 0 -ATOM 199 O 1 1 3.358 -6.120 5.483 0.00 0.00 0 -ATOM 200 H 1 1 2.619 -5.785 4.904 0.00 0.00 0 -ATOM 201 H 1 1 3.553 -7.043 5.072 0.00 0.00 0 -ATOM 202 O 1 1 5.617 -5.021 4.586 0.00 0.00 0 -ATOM 203 H 1 1 4.678 -5.247 4.684 0.00 0.00 0 -ATOM 204 H 1 1 5.607 -4.277 5.131 0.00 0.00 0 -ATOM 205 O 1 1 5.588 -2.938 1.275 0.00 0.00 0 -ATOM 206 H 1 1 6.328 -2.412 1.712 0.00 0.00 0 -ATOM 207 H 1 1 4.786 -2.479 1.652 0.00 0.00 0 -ATOM 208 O 1 1 3.414 -1.843 2.091 0.00 0.00 0 -ATOM 209 H 1 1 2.514 -1.970 1.742 0.00 0.00 0 -ATOM 210 H 1 1 3.229 -1.612 3.033 0.00 0.00 0 -ATOM 211 O 1 1 5.518 -2.145 5.677 0.00 0.00 0 -ATOM 212 H 1 1 5.522 -2.328 6.644 0.00 0.00 0 -ATOM 213 H 1 1 6.364 -1.682 5.488 0.00 0.00 0 -ATOM 214 O 1 1 2.960 -1.064 4.721 0.00 0.00 0 -ATOM 215 H 1 1 3.907 -1.270 4.875 0.00 0.00 0 -ATOM 216 H 1 1 3.058 -0.193 5.183 0.00 0.00 0 -ATOM 217 O 1 1 -5.603 1.088 1.231 0.00 0.00 0 -ATOM 218 H 1 1 -5.598 1.083 0.240 0.00 0.00 0 -ATOM 219 H 1 1 -6.441 1.554 1.365 0.00 0.00 0 -ATOM 220 O 1 1 -3.305 2.378 2.077 0.00 0.00 0 -ATOM 221 H 1 1 -3.956 1.812 1.649 0.00 0.00 0 -ATOM 222 H 1 1 -2.650 1.668 1.933 0.00 0.00 0 -ATOM 223 O 1 1 -5.714 1.474 5.303 0.00 0.00 0 -ATOM 224 H 1 1 -5.748 0.537 4.939 0.00 0.00 0 -ATOM 225 H 1 1 -6.642 1.726 4.995 0.00 0.00 0 -ATOM 226 O 1 1 -3.199 2.581 4.791 0.00 0.00 0 -ATOM 227 H 1 1 -3.312 2.604 3.785 0.00 0.00 0 -ATOM 228 H 1 1 -4.107 2.162 5.018 0.00 0.00 0 -ATOM 229 O 1 1 -3.504 4.998 1.285 0.00 0.00 0 -ATOM 230 H 1 1 -3.439 4.992 0.295 0.00 0.00 0 -ATOM 231 H 1 1 -3.356 4.064 1.578 0.00 0.00 0 -ATOM 232 O 1 1 -5.699 6.577 1.923 0.00 0.00 0 -ATOM 233 H 1 1 -4.938 5.974 1.685 0.00 0.00 0 -ATOM 234 H 1 1 -5.722 6.502 2.929 0.00 0.00 0 -ATOM 235 O 1 1 -3.301 5.260 5.525 0.00 0.00 0 -ATOM 236 H 1 1 -3.682 5.317 6.499 0.00 0.00 0 -ATOM 237 H 1 1 -3.322 4.330 5.328 0.00 0.00 0 -ATOM 238 O 1 1 -5.455 6.578 4.510 0.00 0.00 0 -ATOM 239 H 1 1 -5.220 7.441 4.851 0.00 0.00 0 -ATOM 240 H 1 1 -4.750 6.224 5.033 0.00 0.00 0 -ATOM 241 O 1 1 -1.226 0.770 1.363 0.00 0.00 0 -ATOM 242 H 1 1 -1.040 0.973 0.274 0.00 0.00 0 -ATOM 243 H 1 1 -0.597 1.443 1.715 0.00 0.00 0 -ATOM 244 O 1 1 0.992 2.148 2.030 0.00 0.00 0 -ATOM 245 H 1 1 1.136 2.471 2.980 0.00 0.00 0 -ATOM 246 H 1 1 1.846 1.666 1.871 0.00 0.00 0 -ATOM 247 O 1 1 -0.763 1.403 5.574 0.00 0.00 0 -ATOM 248 H 1 1 -1.420 1.996 5.193 0.00 0.00 0 -ATOM 249 H 1 1 0.025 1.529 5.033 0.00 0.00 0 -ATOM 250 O 1 1 1.579 2.897 4.372 0.00 0.00 0 -ATOM 251 H 1 1 1.424 3.626 4.964 0.00 0.00 0 -ATOM 252 H 1 1 2.274 2.401 5.020 0.00 0.00 0 -ATOM 253 O 1 1 1.186 4.897 1.071 0.00 0.00 0 -ATOM 254 H 1 1 1.281 4.033 1.467 0.00 0.00 0 -ATOM 255 H 1 1 0.386 5.206 1.390 0.00 0.00 0 -ATOM 256 O 1 1 -1.004 6.092 2.141 0.00 0.00 0 -ATOM 257 H 1 1 -1.840 5.673 2.028 0.00 0.00 0 -ATOM 258 H 1 1 -1.111 6.046 3.125 0.00 0.00 0 -ATOM 259 O 1 1 1.544 5.187 5.735 0.00 0.00 0 -ATOM 260 H 1 1 1.372 5.109 6.624 0.00 0.00 0 -ATOM 261 H 1 1 2.286 5.884 5.557 0.00 0.00 0 -ATOM 262 O 1 1 -0.990 6.474 4.698 0.00 0.00 0 -ATOM 263 H 1 1 -1.819 6.123 4.883 0.00 0.00 0 -ATOM 264 H 1 1 -0.480 5.832 5.207 0.00 0.00 0 -ATOM 265 O 1 1 3.335 0.867 1.323 0.00 0.00 0 -ATOM 266 H 1 1 3.437 0.954 0.352 0.00 0.00 0 -ATOM 267 H 1 1 3.474 -0.148 1.466 0.00 0.00 0 -ATOM 268 O 1 1 5.583 2.564 1.773 0.00 0.00 0 -ATOM 269 H 1 1 4.750 2.168 1.583 0.00 0.00 0 -ATOM 270 H 1 1 5.466 3.520 1.749 0.00 0.00 0 -ATOM 271 O 1 1 3.281 1.737 5.754 0.00 0.00 0 -ATOM 272 H 1 1 3.357 1.776 6.803 0.00 0.00 0 -ATOM 273 H 1 1 4.195 2.096 5.567 0.00 0.00 0 -ATOM 274 O 1 1 5.558 2.590 4.502 0.00 0.00 0 -ATOM 275 H 1 1 5.529 2.688 3.528 0.00 0.00 0 -ATOM 276 H 1 1 5.449 3.546 4.763 0.00 0.00 0 -ATOM 277 O 1 1 5.424 5.223 1.373 0.00 0.00 0 -ATOM 278 H 1 1 5.445 5.501 0.440 0.00 0.00 0 -ATOM 279 H 1 1 6.307 5.622 1.525 0.00 0.00 0 -ATOM 280 O 1 1 3.337 6.506 2.355 0.00 0.00 0 -ATOM 281 H 1 1 2.538 6.142 1.984 0.00 0.00 0 -ATOM 282 H 1 1 3.984 5.766 1.883 0.00 0.00 0 -ATOM 283 O 1 1 5.976 4.943 5.396 0.00 0.00 0 -ATOM 284 H 1 1 5.924 5.226 6.348 0.00 0.00 0 -ATOM 285 H 1 1 6.729 5.433 5.119 0.00 0.00 0 -ATOM 286 O 1 1 3.617 6.960 4.940 0.00 0.00 0 -ATOM 287 H 1 1 3.628 6.803 3.967 0.00 0.00 0 -ATOM 288 H 1 1 4.303 6.354 4.917 0.00 0.00 0 -END -TITLE Step: 140 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.458 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.512 -6.263 -5.110 0.00 0.00 0 -ATOM 2 H 1 1 -4.830 -5.787 -4.599 0.00 0.00 0 -ATOM 3 H 1 1 -6.302 -5.786 -4.783 0.00 0.00 0 -ATOM 4 O 1 1 -3.331 -4.871 -4.532 0.00 0.00 0 -ATOM 5 H 1 1 -3.059 -5.027 -3.556 0.00 0.00 0 -ATOM 6 H 1 1 -3.237 -3.865 -4.737 0.00 0.00 0 -ATOM 7 O 1 1 -5.393 -5.943 -1.593 0.00 0.00 0 -ATOM 8 H 1 1 -6.508 -5.619 -1.705 0.00 0.00 0 -ATOM 9 H 1 1 -5.517 -6.327 -0.692 0.00 0.00 0 -ATOM 10 O 1 1 -2.829 -5.161 -1.979 0.00 0.00 0 -ATOM 11 H 1 1 -3.803 -5.296 -2.067 0.00 0.00 0 -ATOM 12 H 1 1 -2.857 -4.178 -1.729 0.00 0.00 0 -ATOM 13 O 1 1 -3.265 -2.464 -5.427 0.00 0.00 0 -ATOM 14 H 1 1 -2.476 -1.846 -5.353 0.00 0.00 0 -ATOM 15 H 1 1 -3.314 -2.510 -6.410 0.00 0.00 0 -ATOM 16 O 1 1 -5.811 -1.848 -4.569 0.00 0.00 0 -ATOM 17 H 1 1 -4.837 -2.190 -4.897 0.00 0.00 0 -ATOM 18 H 1 1 -5.564 -1.714 -3.526 0.00 0.00 0 -ATOM 19 O 1 1 -3.099 -2.676 -1.395 0.00 0.00 0 -ATOM 20 H 1 1 -2.437 -2.009 -1.631 0.00 0.00 0 -ATOM 21 H 1 1 -3.168 -2.659 -0.394 0.00 0.00 0 -ATOM 22 O 1 1 -5.456 -1.453 -2.082 0.00 0.00 0 -ATOM 23 H 1 1 -4.594 -1.877 -1.808 0.00 0.00 0 -ATOM 24 H 1 1 -6.108 -1.875 -1.547 0.00 0.00 0 -ATOM 25 O 1 1 -1.375 -6.347 -5.450 0.00 0.00 0 -ATOM 26 H 1 1 -2.168 -5.754 -5.152 0.00 0.00 0 -ATOM 27 H 1 1 -1.583 -6.404 -6.405 0.00 0.00 0 -ATOM 28 O 1 1 1.078 -5.372 -4.851 0.00 0.00 0 -ATOM 29 H 1 1 0.228 -5.723 -5.053 0.00 0.00 0 -ATOM 30 H 1 1 1.043 -5.172 -3.872 0.00 0.00 0 -ATOM 31 O 1 1 -0.903 -6.719 -1.150 0.00 0.00 0 -ATOM 32 H 1 1 -1.578 -6.116 -1.525 0.00 0.00 0 -ATOM 33 H 1 1 -1.153 -6.652 -0.247 0.00 0.00 0 -ATOM 34 O 1 1 0.812 -5.208 -2.332 0.00 0.00 0 -ATOM 35 H 1 1 0.205 -5.668 -1.782 0.00 0.00 0 -ATOM 36 H 1 1 1.583 -5.701 -2.008 0.00 0.00 0 -ATOM 37 O 1 1 1.458 -2.488 -5.394 0.00 0.00 0 -ATOM 38 H 1 1 1.259 -3.394 -5.089 0.00 0.00 0 -ATOM 39 H 1 1 1.439 -2.680 -6.345 0.00 0.00 0 -ATOM 40 O 1 1 -0.946 -1.309 -4.802 0.00 0.00 0 -ATOM 41 H 1 1 -0.080 -1.635 -4.911 0.00 0.00 0 -ATOM 42 H 1 1 -0.846 -1.219 -3.822 0.00 0.00 0 -ATOM 43 O 1 1 1.023 -2.803 -1.269 0.00 0.00 0 -ATOM 44 H 1 1 0.955 -3.638 -1.665 0.00 0.00 0 -ATOM 45 H 1 1 1.966 -2.668 -1.529 0.00 0.00 0 -ATOM 46 O 1 1 -0.994 -1.090 -2.123 0.00 0.00 0 -ATOM 47 H 1 1 -0.236 -1.690 -1.516 0.00 0.00 0 -ATOM 48 H 1 1 -1.007 -0.310 -1.620 0.00 0.00 0 -ATOM 49 O 1 1 3.271 -6.746 -5.543 0.00 0.00 0 -ATOM 50 H 1 1 2.333 -6.422 -5.283 0.00 0.00 0 -ATOM 51 H 1 1 3.234 -6.498 -6.480 0.00 0.00 0 -ATOM 52 O 1 1 5.505 -5.478 -4.681 0.00 0.00 0 -ATOM 53 H 1 1 4.698 -6.114 -5.121 0.00 0.00 0 -ATOM 54 H 1 1 5.249 -4.643 -4.998 0.00 0.00 0 -ATOM 55 O 1 1 3.163 -6.276 -1.368 0.00 0.00 0 -ATOM 56 H 1 1 3.363 -7.215 -1.751 0.00 0.00 0 -ATOM 57 H 1 1 3.219 -6.526 -0.433 0.00 0.00 0 -ATOM 58 O 1 1 5.572 -5.341 -2.143 0.00 0.00 0 -ATOM 59 H 1 1 5.445 -5.325 -3.070 0.00 0.00 0 -ATOM 60 H 1 1 4.673 -5.567 -1.723 0.00 0.00 0 -ATOM 61 O 1 1 5.579 -2.831 -5.393 0.00 0.00 0 -ATOM 62 H 1 1 6.339 -2.548 -4.970 0.00 0.00 0 -ATOM 63 H 1 1 4.827 -2.180 -5.059 0.00 0.00 0 -ATOM 64 O 1 1 3.778 -1.252 -4.565 0.00 0.00 0 -ATOM 65 H 1 1 2.996 -1.604 -4.800 0.00 0.00 0 -ATOM 66 H 1 1 3.567 -1.520 -3.646 0.00 0.00 0 -ATOM 67 O 1 1 5.740 -2.667 -1.269 0.00 0.00 0 -ATOM 68 H 1 1 5.739 -3.588 -1.740 0.00 0.00 0 -ATOM 69 H 1 1 5.838 -2.940 -0.328 0.00 0.00 0 -ATOM 70 O 1 1 3.403 -1.435 -1.821 0.00 0.00 0 -ATOM 71 H 1 1 4.225 -1.812 -1.897 0.00 0.00 0 -ATOM 72 H 1 1 3.664 -0.796 -1.112 0.00 0.00 0 -ATOM 73 O 1 1 -5.898 1.347 -5.614 0.00 0.00 0 -ATOM 74 H 1 1 -5.688 0.405 -5.521 0.00 0.00 0 -ATOM 75 H 1 1 -5.744 1.431 -6.581 0.00 0.00 0 -ATOM 76 O 1 1 -3.718 2.672 -4.659 0.00 0.00 0 -ATOM 77 H 1 1 -4.468 2.138 -4.876 0.00 0.00 0 -ATOM 78 H 1 1 -2.991 2.198 -5.086 0.00 0.00 0 -ATOM 79 O 1 1 -5.594 1.313 -1.462 0.00 0.00 0 -ATOM 80 H 1 1 -5.675 0.423 -1.833 0.00 0.00 0 -ATOM 81 H 1 1 -6.507 1.685 -1.476 0.00 0.00 0 -ATOM 82 O 1 1 -3.340 2.552 -2.120 0.00 0.00 0 -ATOM 83 H 1 1 -3.635 2.681 -3.096 0.00 0.00 0 -ATOM 84 H 1 1 -4.127 2.190 -1.671 0.00 0.00 0 -ATOM 85 O 1 1 -3.434 5.363 -5.231 0.00 0.00 0 -ATOM 86 H 1 1 -3.540 4.420 -4.610 0.00 0.00 0 -ATOM 87 H 1 1 -4.246 5.750 -4.853 0.00 0.00 0 -ATOM 88 O 1 1 -5.732 6.918 -4.433 0.00 0.00 0 -ATOM 89 H 1 1 -5.590 7.947 -4.537 0.00 0.00 0 -ATOM 90 H 1 1 -5.683 6.801 -3.466 0.00 0.00 0 -ATOM 91 O 1 1 -3.368 5.060 -1.357 0.00 0.00 0 -ATOM 92 H 1 1 -3.334 4.277 -1.879 0.00 0.00 0 -ATOM 93 H 1 1 -2.525 5.380 -1.588 0.00 0.00 0 -ATOM 94 O 1 1 -5.422 6.908 -1.801 0.00 0.00 0 -ATOM 95 H 1 1 -5.047 7.677 -1.432 0.00 0.00 0 -ATOM 96 H 1 1 -4.647 6.221 -1.580 0.00 0.00 0 -ATOM 97 O 1 1 -1.566 1.225 -5.571 0.00 0.00 0 -ATOM 98 H 1 1 -1.278 0.322 -5.379 0.00 0.00 0 -ATOM 99 H 1 1 -1.239 1.210 -6.545 0.00 0.00 0 -ATOM 100 O 1 1 1.012 2.170 -4.922 0.00 0.00 0 -ATOM 101 H 1 1 0.099 1.771 -5.220 0.00 0.00 0 -ATOM 102 H 1 1 0.837 3.099 -5.163 0.00 0.00 0 -ATOM 103 O 1 1 -1.106 1.561 -1.098 0.00 0.00 0 -ATOM 104 H 1 1 -1.889 2.071 -1.394 0.00 0.00 0 -ATOM 105 H 1 1 -0.386 1.902 -1.645 0.00 0.00 0 -ATOM 106 O 1 1 1.221 2.669 -2.251 0.00 0.00 0 -ATOM 107 H 1 1 1.368 2.649 -3.211 0.00 0.00 0 -ATOM 108 H 1 1 1.180 3.663 -2.108 0.00 0.00 0 -ATOM 109 O 1 1 1.181 4.958 -5.266 0.00 0.00 0 -ATOM 110 H 1 1 0.430 5.502 -5.142 0.00 0.00 0 -ATOM 111 H 1 1 1.866 5.593 -4.897 0.00 0.00 0 -ATOM 112 O 1 1 -1.000 6.634 -4.887 0.00 0.00 0 -ATOM 113 H 1 1 -1.046 7.456 -5.244 0.00 0.00 0 -ATOM 114 H 1 1 -1.893 6.419 -5.004 0.00 0.00 0 -ATOM 115 O 1 1 1.099 5.384 -1.458 0.00 0.00 0 -ATOM 116 H 1 1 0.156 5.768 -1.487 0.00 0.00 0 -ATOM 117 H 1 1 1.169 5.127 -0.456 0.00 0.00 0 -ATOM 118 O 1 1 -1.195 6.494 -1.961 0.00 0.00 0 -ATOM 119 H 1 1 -1.082 7.442 -1.548 0.00 0.00 0 -ATOM 120 H 1 1 -1.272 6.697 -2.926 0.00 0.00 0 -ATOM 121 O 1 1 3.502 1.276 -5.228 0.00 0.00 0 -ATOM 122 H 1 1 3.676 0.402 -4.911 0.00 0.00 0 -ATOM 123 H 1 1 2.569 1.455 -4.913 0.00 0.00 0 -ATOM 124 O 1 1 5.791 2.874 -4.399 0.00 0.00 0 -ATOM 125 H 1 1 6.574 2.386 -4.707 0.00 0.00 0 -ATOM 126 H 1 1 5.079 2.332 -4.766 0.00 0.00 0 -ATOM 127 O 1 1 3.644 1.193 -1.112 0.00 0.00 0 -ATOM 128 H 1 1 2.964 1.775 -1.443 0.00 0.00 0 -ATOM 129 H 1 1 4.355 1.622 -1.495 0.00 0.00 0 -ATOM 130 O 1 1 5.730 2.855 -1.956 0.00 0.00 0 -ATOM 131 H 1 1 5.651 2.982 -2.967 0.00 0.00 0 -ATOM 132 H 1 1 5.852 3.770 -1.660 0.00 0.00 0 -ATOM 133 O 1 1 5.994 5.443 -5.483 0.00 0.00 0 -ATOM 134 H 1 1 6.708 6.025 -5.011 0.00 0.00 0 -ATOM 135 H 1 1 5.921 4.484 -5.144 0.00 0.00 0 -ATOM 136 O 1 1 3.416 6.425 -4.813 0.00 0.00 0 -ATOM 137 H 1 1 3.358 7.290 -5.263 0.00 0.00 0 -ATOM 138 H 1 1 4.364 6.179 -5.151 0.00 0.00 0 -ATOM 139 O 1 1 5.711 5.895 -0.951 0.00 0.00 0 -ATOM 140 H 1 1 6.563 6.306 -1.144 0.00 0.00 0 -ATOM 141 H 1 1 5.107 6.351 -1.482 0.00 0.00 0 -ATOM 142 O 1 1 3.570 6.997 -2.032 0.00 0.00 0 -ATOM 143 H 1 1 2.873 6.366 -1.957 0.00 0.00 0 -ATOM 144 H 1 1 3.542 6.974 -3.076 0.00 0.00 0 -ATOM 145 O 1 1 -5.882 -6.646 0.743 0.00 0.00 0 -ATOM 146 H 1 1 -6.671 -6.376 1.189 0.00 0.00 0 -ATOM 147 H 1 1 -5.895 -7.556 1.171 0.00 0.00 0 -ATOM 148 O 1 1 -3.696 -5.155 1.775 0.00 0.00 0 -ATOM 149 H 1 1 -4.443 -5.495 1.315 0.00 0.00 0 -ATOM 150 H 1 1 -3.100 -5.949 1.857 0.00 0.00 0 -ATOM 151 O 1 1 -5.692 -6.517 5.574 0.00 0.00 0 -ATOM 152 H 1 1 -5.719 -6.578 6.535 0.00 0.00 0 -ATOM 153 H 1 1 -6.680 -6.209 5.400 0.00 0.00 0 -ATOM 154 O 1 1 -3.747 -4.798 4.535 0.00 0.00 0 -ATOM 155 H 1 1 -3.913 -4.816 3.553 0.00 0.00 0 -ATOM 156 H 1 1 -4.498 -5.331 4.821 0.00 0.00 0 -ATOM 157 O 1 1 -3.413 -2.707 1.282 0.00 0.00 0 -ATOM 158 H 1 1 -3.461 -3.632 1.509 0.00 0.00 0 -ATOM 159 H 1 1 -2.539 -2.480 1.673 0.00 0.00 0 -ATOM 160 O 1 1 -5.680 -1.455 1.862 0.00 0.00 0 -ATOM 161 H 1 1 -4.865 -1.927 1.602 0.00 0.00 0 -ATOM 162 H 1 1 -5.540 -0.513 1.591 0.00 0.00 0 -ATOM 163 O 1 1 -3.503 -2.360 5.254 0.00 0.00 0 -ATOM 164 H 1 1 -3.439 -3.394 5.065 0.00 0.00 0 -ATOM 165 H 1 1 -2.597 -2.231 5.019 0.00 0.00 0 -ATOM 166 O 1 1 -5.779 -1.053 4.417 0.00 0.00 0 -ATOM 167 H 1 1 -5.792 -1.337 3.409 0.00 0.00 0 -ATOM 168 H 1 1 -4.995 -1.448 4.769 0.00 0.00 0 -ATOM 169 O 1 1 -1.787 -6.958 1.944 0.00 0.00 0 -ATOM 170 H 1 1 -0.923 -6.549 2.124 0.00 0.00 0 -ATOM 171 H 1 1 -1.465 -7.910 1.916 0.00 0.00 0 -ATOM 172 O 1 1 1.085 -5.494 2.252 0.00 0.00 0 -ATOM 173 H 1 1 1.211 -5.483 3.192 0.00 0.00 0 -ATOM 174 H 1 1 1.843 -5.954 1.880 0.00 0.00 0 -ATOM 175 O 1 1 -1.434 -6.363 5.251 0.00 0.00 0 -ATOM 176 H 1 1 -2.270 -5.934 4.918 0.00 0.00 0 -ATOM 177 H 1 1 -1.255 -7.141 4.693 0.00 0.00 0 -ATOM 178 O 1 1 0.980 -5.249 4.758 0.00 0.00 0 -ATOM 179 H 1 1 0.116 -5.637 5.108 0.00 0.00 0 -ATOM 180 H 1 1 0.932 -4.319 4.800 0.00 0.00 0 -ATOM 181 O 1 1 1.083 -2.901 1.332 0.00 0.00 0 -ATOM 182 H 1 1 1.069 -2.835 0.197 0.00 0.00 0 -ATOM 183 H 1 1 0.784 -3.757 1.688 0.00 0.00 0 -ATOM 184 O 1 1 -1.169 -1.687 2.243 0.00 0.00 0 -ATOM 185 H 1 1 -0.154 -1.989 1.933 0.00 0.00 0 -ATOM 186 H 1 1 -1.160 -0.727 1.934 0.00 0.00 0 -ATOM 187 O 1 1 0.943 -2.602 5.603 0.00 0.00 0 -ATOM 188 H 1 1 0.293 -1.910 5.279 0.00 0.00 0 -ATOM 189 H 1 1 1.767 -2.018 5.162 0.00 0.00 0 -ATOM 190 O 1 1 -0.767 -1.157 4.741 0.00 0.00 0 -ATOM 191 H 1 1 -1.062 -1.173 3.838 0.00 0.00 0 -ATOM 192 H 1 1 -0.822 -0.069 5.050 0.00 0.00 0 -ATOM 193 O 1 1 3.387 -6.637 1.227 0.00 0.00 0 -ATOM 194 H 1 1 4.229 -6.160 1.369 0.00 0.00 0 -ATOM 195 H 1 1 3.564 -7.563 1.616 0.00 0.00 0 -ATOM 196 O 1 1 5.566 -5.501 1.971 0.00 0.00 0 -ATOM 197 H 1 1 5.653 -5.449 2.972 0.00 0.00 0 -ATOM 198 H 1 1 5.497 -4.469 1.727 0.00 0.00 0 -ATOM 199 O 1 1 3.367 -6.125 5.431 0.00 0.00 0 -ATOM 200 H 1 1 2.634 -5.891 4.963 0.00 0.00 0 -ATOM 201 H 1 1 3.522 -7.073 5.065 0.00 0.00 0 -ATOM 202 O 1 1 5.600 -5.028 4.547 0.00 0.00 0 -ATOM 203 H 1 1 4.659 -5.288 4.647 0.00 0.00 0 -ATOM 204 H 1 1 5.606 -4.224 5.165 0.00 0.00 0 -ATOM 205 O 1 1 5.595 -2.936 1.277 0.00 0.00 0 -ATOM 206 H 1 1 6.444 -2.506 1.690 0.00 0.00 0 -ATOM 207 H 1 1 4.759 -2.557 1.664 0.00 0.00 0 -ATOM 208 O 1 1 3.401 -1.828 2.069 0.00 0.00 0 -ATOM 209 H 1 1 2.587 -1.949 1.634 0.00 0.00 0 -ATOM 210 H 1 1 3.258 -1.556 2.995 0.00 0.00 0 -ATOM 211 O 1 1 5.514 -2.138 5.626 0.00 0.00 0 -ATOM 212 H 1 1 5.588 -2.375 6.635 0.00 0.00 0 -ATOM 213 H 1 1 6.319 -1.712 5.371 0.00 0.00 0 -ATOM 214 O 1 1 2.961 -1.079 4.712 0.00 0.00 0 -ATOM 215 H 1 1 3.876 -1.177 4.760 0.00 0.00 0 -ATOM 216 H 1 1 2.973 -0.171 5.105 0.00 0.00 0 -ATOM 217 O 1 1 -5.593 1.088 1.216 0.00 0.00 0 -ATOM 218 H 1 1 -5.674 1.119 0.287 0.00 0.00 0 -ATOM 219 H 1 1 -6.446 1.584 1.363 0.00 0.00 0 -ATOM 220 O 1 1 -3.313 2.375 2.055 0.00 0.00 0 -ATOM 221 H 1 1 -4.032 1.833 1.720 0.00 0.00 0 -ATOM 222 H 1 1 -2.617 1.713 1.885 0.00 0.00 0 -ATOM 223 O 1 1 -5.714 1.461 5.262 0.00 0.00 0 -ATOM 224 H 1 1 -5.736 0.504 4.941 0.00 0.00 0 -ATOM 225 H 1 1 -6.692 1.799 4.825 0.00 0.00 0 -ATOM 226 O 1 1 -3.221 2.590 4.739 0.00 0.00 0 -ATOM 227 H 1 1 -3.326 2.558 3.788 0.00 0.00 0 -ATOM 228 H 1 1 -4.209 2.251 5.061 0.00 0.00 0 -ATOM 229 O 1 1 -3.513 4.994 1.299 0.00 0.00 0 -ATOM 230 H 1 1 -3.453 4.968 0.317 0.00 0.00 0 -ATOM 231 H 1 1 -3.400 4.099 1.575 0.00 0.00 0 -ATOM 232 O 1 1 -5.695 6.573 1.905 0.00 0.00 0 -ATOM 233 H 1 1 -5.009 5.987 1.653 0.00 0.00 0 -ATOM 234 H 1 1 -5.734 6.508 2.912 0.00 0.00 0 -ATOM 235 O 1 1 -3.302 5.252 5.492 0.00 0.00 0 -ATOM 236 H 1 1 -3.722 5.311 6.507 0.00 0.00 0 -ATOM 237 H 1 1 -3.292 4.386 5.261 0.00 0.00 0 -ATOM 238 O 1 1 -5.450 6.584 4.475 0.00 0.00 0 -ATOM 239 H 1 1 -5.288 7.553 4.799 0.00 0.00 0 -ATOM 240 H 1 1 -4.782 6.138 5.116 0.00 0.00 0 -ATOM 241 O 1 1 -1.230 0.765 1.340 0.00 0.00 0 -ATOM 242 H 1 1 -1.019 0.936 0.385 0.00 0.00 0 -ATOM 243 H 1 1 -0.642 1.530 1.788 0.00 0.00 0 -ATOM 244 O 1 1 0.972 2.150 2.009 0.00 0.00 0 -ATOM 245 H 1 1 1.164 2.477 2.976 0.00 0.00 0 -ATOM 246 H 1 1 1.872 1.624 1.831 0.00 0.00 0 -ATOM 247 O 1 1 -0.771 1.408 5.508 0.00 0.00 0 -ATOM 248 H 1 1 -1.416 1.977 5.126 0.00 0.00 0 -ATOM 249 H 1 1 0.063 1.504 5.030 0.00 0.00 0 -ATOM 250 O 1 1 1.588 2.889 4.345 0.00 0.00 0 -ATOM 251 H 1 1 1.455 3.671 4.925 0.00 0.00 0 -ATOM 252 H 1 1 2.174 2.362 4.966 0.00 0.00 0 -ATOM 253 O 1 1 1.199 4.903 1.058 0.00 0.00 0 -ATOM 254 H 1 1 1.368 4.030 1.483 0.00 0.00 0 -ATOM 255 H 1 1 0.313 5.286 1.388 0.00 0.00 0 -ATOM 256 O 1 1 -1.019 6.092 2.128 0.00 0.00 0 -ATOM 257 H 1 1 -1.866 5.624 1.975 0.00 0.00 0 -ATOM 258 H 1 1 -0.987 6.041 3.078 0.00 0.00 0 -ATOM 259 O 1 1 1.537 5.185 5.670 0.00 0.00 0 -ATOM 260 H 1 1 1.515 5.133 6.643 0.00 0.00 0 -ATOM 261 H 1 1 2.264 5.925 5.579 0.00 0.00 0 -ATOM 262 O 1 1 -1.005 6.476 4.663 0.00 0.00 0 -ATOM 263 H 1 1 -1.840 6.034 4.889 0.00 0.00 0 -ATOM 264 H 1 1 -0.419 5.824 5.121 0.00 0.00 0 -ATOM 265 O 1 1 3.328 0.879 1.326 0.00 0.00 0 -ATOM 266 H 1 1 3.445 0.994 0.353 0.00 0.00 0 -ATOM 267 H 1 1 3.434 -0.152 1.400 0.00 0.00 0 -ATOM 268 O 1 1 5.587 2.577 1.760 0.00 0.00 0 -ATOM 269 H 1 1 4.766 2.126 1.579 0.00 0.00 0 -ATOM 270 H 1 1 5.458 3.515 1.755 0.00 0.00 0 -ATOM 271 O 1 1 3.285 1.742 5.705 0.00 0.00 0 -ATOM 272 H 1 1 3.298 1.769 6.665 0.00 0.00 0 -ATOM 273 H 1 1 4.202 2.082 5.472 0.00 0.00 0 -ATOM 274 O 1 1 5.559 2.597 4.474 0.00 0.00 0 -ATOM 275 H 1 1 5.492 2.684 3.547 0.00 0.00 0 -ATOM 276 H 1 1 5.471 3.535 4.831 0.00 0.00 0 -ATOM 277 O 1 1 5.400 5.207 1.374 0.00 0.00 0 -ATOM 278 H 1 1 5.475 5.616 0.444 0.00 0.00 0 -ATOM 279 H 1 1 6.302 5.554 1.541 0.00 0.00 0 -ATOM 280 O 1 1 3.344 6.483 2.319 0.00 0.00 0 -ATOM 281 H 1 1 2.424 6.230 1.937 0.00 0.00 0 -ATOM 282 H 1 1 4.013 5.968 1.941 0.00 0.00 0 -ATOM 283 O 1 1 5.974 4.958 5.342 0.00 0.00 0 -ATOM 284 H 1 1 5.862 5.266 6.224 0.00 0.00 0 -ATOM 285 H 1 1 6.757 5.514 5.031 0.00 0.00 0 -ATOM 286 O 1 1 3.610 6.962 4.878 0.00 0.00 0 -ATOM 287 H 1 1 3.575 6.885 3.887 0.00 0.00 0 -ATOM 288 H 1 1 4.340 6.314 4.896 0.00 0.00 0 -END -TITLE Step: 150 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.354 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.500 -6.274 -5.076 0.00 0.00 0 -ATOM 2 H 1 1 -4.826 -5.845 -4.534 0.00 0.00 0 -ATOM 3 H 1 1 -6.365 -5.789 -4.775 0.00 0.00 0 -ATOM 4 O 1 1 -3.319 -4.876 -4.515 0.00 0.00 0 -ATOM 5 H 1 1 -3.039 -4.946 -3.527 0.00 0.00 0 -ATOM 6 H 1 1 -3.211 -3.907 -4.727 0.00 0.00 0 -ATOM 7 O 1 1 -5.392 -5.949 -1.574 0.00 0.00 0 -ATOM 8 H 1 1 -6.476 -5.632 -1.714 0.00 0.00 0 -ATOM 9 H 1 1 -5.552 -6.367 -0.764 0.00 0.00 0 -ATOM 10 O 1 1 -2.837 -5.169 -1.967 0.00 0.00 0 -ATOM 11 H 1 1 -3.835 -5.358 -1.957 0.00 0.00 0 -ATOM 12 H 1 1 -2.806 -4.206 -1.746 0.00 0.00 0 -ATOM 13 O 1 1 -3.277 -2.437 -5.370 0.00 0.00 0 -ATOM 14 H 1 1 -2.475 -1.900 -5.299 0.00 0.00 0 -ATOM 15 H 1 1 -3.342 -2.565 -6.374 0.00 0.00 0 -ATOM 16 O 1 1 -5.797 -1.835 -4.570 0.00 0.00 0 -ATOM 17 H 1 1 -4.899 -2.187 -4.841 0.00 0.00 0 -ATOM 18 H 1 1 -5.585 -1.752 -3.395 0.00 0.00 0 -ATOM 19 O 1 1 -3.115 -2.682 -1.378 0.00 0.00 0 -ATOM 20 H 1 1 -2.500 -1.985 -1.658 0.00 0.00 0 -ATOM 21 H 1 1 -3.219 -2.636 -0.367 0.00 0.00 0 -ATOM 22 O 1 1 -5.453 -1.452 -2.058 0.00 0.00 0 -ATOM 23 H 1 1 -4.615 -1.843 -1.822 0.00 0.00 0 -ATOM 24 H 1 1 -6.161 -1.947 -1.558 0.00 0.00 0 -ATOM 25 O 1 1 -1.384 -6.351 -5.394 0.00 0.00 0 -ATOM 26 H 1 1 -2.123 -5.770 -5.070 0.00 0.00 0 -ATOM 27 H 1 1 -1.589 -6.433 -6.416 0.00 0.00 0 -ATOM 28 O 1 1 1.076 -5.366 -4.816 0.00 0.00 0 -ATOM 29 H 1 1 0.158 -5.713 -5.068 0.00 0.00 0 -ATOM 30 H 1 1 1.090 -5.210 -3.850 0.00 0.00 0 -ATOM 31 O 1 1 -0.914 -6.695 -1.159 0.00 0.00 0 -ATOM 32 H 1 1 -1.635 -6.093 -1.482 0.00 0.00 0 -ATOM 33 H 1 1 -1.084 -6.686 -0.266 0.00 0.00 0 -ATOM 34 O 1 1 0.836 -5.210 -2.298 0.00 0.00 0 -ATOM 35 H 1 1 0.235 -5.765 -1.789 0.00 0.00 0 -ATOM 36 H 1 1 1.576 -5.737 -2.042 0.00 0.00 0 -ATOM 37 O 1 1 1.469 -2.488 -5.319 0.00 0.00 0 -ATOM 38 H 1 1 1.264 -3.327 -4.995 0.00 0.00 0 -ATOM 39 H 1 1 1.346 -2.607 -6.356 0.00 0.00 0 -ATOM 40 O 1 1 -0.960 -1.299 -4.775 0.00 0.00 0 -ATOM 41 H 1 1 -0.065 -1.671 -4.967 0.00 0.00 0 -ATOM 42 H 1 1 -0.834 -1.164 -3.804 0.00 0.00 0 -ATOM 43 O 1 1 1.030 -2.808 -1.266 0.00 0.00 0 -ATOM 44 H 1 1 0.969 -3.753 -1.647 0.00 0.00 0 -ATOM 45 H 1 1 1.940 -2.678 -1.642 0.00 0.00 0 -ATOM 46 O 1 1 -0.976 -1.112 -2.102 0.00 0.00 0 -ATOM 47 H 1 1 -0.265 -1.637 -1.562 0.00 0.00 0 -ATOM 48 H 1 1 -0.965 -0.251 -1.578 0.00 0.00 0 -ATOM 49 O 1 1 3.272 -6.729 -5.495 0.00 0.00 0 -ATOM 50 H 1 1 2.339 -6.413 -5.224 0.00 0.00 0 -ATOM 51 H 1 1 3.240 -6.476 -6.427 0.00 0.00 0 -ATOM 52 O 1 1 5.509 -5.466 -4.643 0.00 0.00 0 -ATOM 53 H 1 1 4.677 -6.077 -5.065 0.00 0.00 0 -ATOM 54 H 1 1 5.261 -4.562 -4.971 0.00 0.00 0 -ATOM 55 O 1 1 3.163 -6.281 -1.383 0.00 0.00 0 -ATOM 56 H 1 1 3.304 -7.235 -1.753 0.00 0.00 0 -ATOM 57 H 1 1 3.308 -6.540 -0.450 0.00 0.00 0 -ATOM 58 O 1 1 5.587 -5.350 -2.113 0.00 0.00 0 -ATOM 59 H 1 1 5.423 -5.304 -3.144 0.00 0.00 0 -ATOM 60 H 1 1 4.693 -5.593 -1.699 0.00 0.00 0 -ATOM 61 O 1 1 5.568 -2.838 -5.363 0.00 0.00 0 -ATOM 62 H 1 1 6.395 -2.605 -4.913 0.00 0.00 0 -ATOM 63 H 1 1 4.879 -2.144 -5.093 0.00 0.00 0 -ATOM 64 O 1 1 3.766 -1.259 -4.546 0.00 0.00 0 -ATOM 65 H 1 1 2.949 -1.701 -4.901 0.00 0.00 0 -ATOM 66 H 1 1 3.666 -1.506 -3.644 0.00 0.00 0 -ATOM 67 O 1 1 5.743 -2.679 -1.267 0.00 0.00 0 -ATOM 68 H 1 1 5.779 -3.567 -1.604 0.00 0.00 0 -ATOM 69 H 1 1 5.870 -2.874 -0.325 0.00 0.00 0 -ATOM 70 O 1 1 3.413 -1.429 -1.779 0.00 0.00 0 -ATOM 71 H 1 1 4.330 -1.960 -1.910 0.00 0.00 0 -ATOM 72 H 1 1 3.590 -0.735 -1.142 0.00 0.00 0 -ATOM 73 O 1 1 -5.905 1.357 -5.580 0.00 0.00 0 -ATOM 74 H 1 1 -5.763 0.375 -5.453 0.00 0.00 0 -ATOM 75 H 1 1 -5.718 1.489 -6.587 0.00 0.00 0 -ATOM 76 O 1 1 -3.719 2.683 -4.638 0.00 0.00 0 -ATOM 77 H 1 1 -4.527 2.090 -4.852 0.00 0.00 0 -ATOM 78 H 1 1 -3.033 2.146 -5.027 0.00 0.00 0 -ATOM 79 O 1 1 -5.594 1.329 -1.453 0.00 0.00 0 -ATOM 80 H 1 1 -5.654 0.428 -1.821 0.00 0.00 0 -ATOM 81 H 1 1 -6.500 1.661 -1.426 0.00 0.00 0 -ATOM 82 O 1 1 -3.335 2.552 -2.072 0.00 0.00 0 -ATOM 83 H 1 1 -3.546 2.655 -3.095 0.00 0.00 0 -ATOM 84 H 1 1 -4.125 2.266 -1.593 0.00 0.00 0 -ATOM 85 O 1 1 -3.430 5.355 -5.193 0.00 0.00 0 -ATOM 86 H 1 1 -3.456 4.440 -4.620 0.00 0.00 0 -ATOM 87 H 1 1 -4.264 5.868 -4.783 0.00 0.00 0 -ATOM 88 O 1 1 -5.727 6.905 -4.433 0.00 0.00 0 -ATOM 89 H 1 1 -5.631 7.977 -4.452 0.00 0.00 0 -ATOM 90 H 1 1 -5.684 6.789 -3.408 0.00 0.00 0 -ATOM 91 O 1 1 -3.374 5.069 -1.345 0.00 0.00 0 -ATOM 92 H 1 1 -3.292 4.217 -1.813 0.00 0.00 0 -ATOM 93 H 1 1 -2.435 5.411 -1.590 0.00 0.00 0 -ATOM 94 O 1 1 -5.412 6.895 -1.794 0.00 0.00 0 -ATOM 95 H 1 1 -5.064 7.795 -1.410 0.00 0.00 0 -ATOM 96 H 1 1 -4.702 6.249 -1.554 0.00 0.00 0 -ATOM 97 O 1 1 -1.581 1.230 -5.515 0.00 0.00 0 -ATOM 98 H 1 1 -1.270 0.353 -5.347 0.00 0.00 0 -ATOM 99 H 1 1 -1.293 1.163 -6.435 0.00 0.00 0 -ATOM 100 O 1 1 1.009 2.169 -4.907 0.00 0.00 0 -ATOM 101 H 1 1 0.142 1.719 -5.182 0.00 0.00 0 -ATOM 102 H 1 1 0.881 3.143 -5.121 0.00 0.00 0 -ATOM 103 O 1 1 -1.093 1.568 -1.089 0.00 0.00 0 -ATOM 104 H 1 1 -1.919 2.027 -1.398 0.00 0.00 0 -ATOM 105 H 1 1 -0.348 1.808 -1.679 0.00 0.00 0 -ATOM 106 O 1 1 1.235 2.677 -2.227 0.00 0.00 0 -ATOM 107 H 1 1 1.342 2.636 -3.167 0.00 0.00 0 -ATOM 108 H 1 1 1.207 3.571 -2.039 0.00 0.00 0 -ATOM 109 O 1 1 1.161 4.965 -5.194 0.00 0.00 0 -ATOM 110 H 1 1 0.337 5.498 -5.148 0.00 0.00 0 -ATOM 111 H 1 1 1.889 5.582 -4.881 0.00 0.00 0 -ATOM 112 O 1 1 -0.982 6.630 -4.839 0.00 0.00 0 -ATOM 113 H 1 1 -0.987 7.519 -5.222 0.00 0.00 0 -ATOM 114 H 1 1 -1.918 6.419 -5.029 0.00 0.00 0 -ATOM 115 O 1 1 1.088 5.355 -1.477 0.00 0.00 0 -ATOM 116 H 1 1 0.220 5.828 -1.480 0.00 0.00 0 -ATOM 117 H 1 1 1.174 5.080 -0.465 0.00 0.00 0 -ATOM 118 O 1 1 -1.176 6.488 -1.941 0.00 0.00 0 -ATOM 119 H 1 1 -1.107 7.513 -1.429 0.00 0.00 0 -ATOM 120 H 1 1 -1.175 6.687 -2.893 0.00 0.00 0 -ATOM 121 O 1 1 3.509 1.274 -5.191 0.00 0.00 0 -ATOM 122 H 1 1 3.755 0.341 -4.889 0.00 0.00 0 -ATOM 123 H 1 1 2.512 1.537 -4.805 0.00 0.00 0 -ATOM 124 O 1 1 5.790 2.870 -4.376 0.00 0.00 0 -ATOM 125 H 1 1 6.619 2.380 -4.735 0.00 0.00 0 -ATOM 126 H 1 1 5.018 2.388 -4.784 0.00 0.00 0 -ATOM 127 O 1 1 3.644 1.172 -1.101 0.00 0.00 0 -ATOM 128 H 1 1 2.873 1.799 -1.513 0.00 0.00 0 -ATOM 129 H 1 1 4.404 1.713 -1.567 0.00 0.00 0 -ATOM 130 O 1 1 5.708 2.849 -1.925 0.00 0.00 0 -ATOM 131 H 1 1 5.628 3.008 -2.919 0.00 0.00 0 -ATOM 132 H 1 1 5.825 3.737 -1.735 0.00 0.00 0 -ATOM 133 O 1 1 5.990 5.452 -5.436 0.00 0.00 0 -ATOM 134 H 1 1 6.738 6.044 -4.955 0.00 0.00 0 -ATOM 135 H 1 1 6.048 4.516 -5.148 0.00 0.00 0 -ATOM 136 O 1 1 3.425 6.425 -4.800 0.00 0.00 0 -ATOM 137 H 1 1 3.241 7.355 -5.123 0.00 0.00 0 -ATOM 138 H 1 1 4.338 6.128 -5.094 0.00 0.00 0 -ATOM 139 O 1 1 5.731 5.901 -0.952 0.00 0.00 0 -ATOM 140 H 1 1 6.599 6.282 -1.132 0.00 0.00 0 -ATOM 141 H 1 1 5.152 6.399 -1.499 0.00 0.00 0 -ATOM 142 O 1 1 3.570 6.984 -2.013 0.00 0.00 0 -ATOM 143 H 1 1 2.853 6.314 -1.911 0.00 0.00 0 -ATOM 144 H 1 1 3.512 6.916 -2.963 0.00 0.00 0 -ATOM 145 O 1 1 -5.880 -6.667 0.731 0.00 0.00 0 -ATOM 146 H 1 1 -6.698 -6.411 1.134 0.00 0.00 0 -ATOM 147 H 1 1 -5.931 -7.488 1.156 0.00 0.00 0 -ATOM 148 O 1 1 -3.699 -5.148 1.771 0.00 0.00 0 -ATOM 149 H 1 1 -4.497 -5.430 1.225 0.00 0.00 0 -ATOM 150 H 1 1 -3.046 -6.025 1.801 0.00 0.00 0 -ATOM 151 O 1 1 -5.710 -6.546 5.528 0.00 0.00 0 -ATOM 152 H 1 1 -5.740 -6.434 6.516 0.00 0.00 0 -ATOM 153 H 1 1 -6.539 -6.175 5.292 0.00 0.00 0 -ATOM 154 O 1 1 -3.734 -4.794 4.496 0.00 0.00 0 -ATOM 155 H 1 1 -3.871 -4.884 3.479 0.00 0.00 0 -ATOM 156 H 1 1 -4.462 -5.370 4.798 0.00 0.00 0 -ATOM 157 O 1 1 -3.413 -2.711 1.287 0.00 0.00 0 -ATOM 158 H 1 1 -3.520 -3.789 1.516 0.00 0.00 0 -ATOM 159 H 1 1 -2.523 -2.368 1.731 0.00 0.00 0 -ATOM 160 O 1 1 -5.664 -1.444 1.827 0.00 0.00 0 -ATOM 161 H 1 1 -4.859 -1.952 1.579 0.00 0.00 0 -ATOM 162 H 1 1 -5.545 -0.532 1.488 0.00 0.00 0 -ATOM 163 O 1 1 -3.511 -2.366 5.208 0.00 0.00 0 -ATOM 164 H 1 1 -3.506 -3.386 5.113 0.00 0.00 0 -ATOM 165 H 1 1 -2.569 -2.259 4.976 0.00 0.00 0 -ATOM 166 O 1 1 -5.785 -1.050 4.400 0.00 0.00 0 -ATOM 167 H 1 1 -5.789 -1.310 3.372 0.00 0.00 0 -ATOM 168 H 1 1 -4.902 -1.516 4.717 0.00 0.00 0 -ATOM 169 O 1 1 -1.766 -6.942 1.952 0.00 0.00 0 -ATOM 170 H 1 1 -0.869 -6.559 2.108 0.00 0.00 0 -ATOM 171 H 1 1 -1.529 -7.930 1.942 0.00 0.00 0 -ATOM 172 O 1 1 1.073 -5.491 2.215 0.00 0.00 0 -ATOM 173 H 1 1 1.172 -5.481 3.156 0.00 0.00 0 -ATOM 174 H 1 1 1.863 -5.947 1.762 0.00 0.00 0 -ATOM 175 O 1 1 -1.426 -6.343 5.221 0.00 0.00 0 -ATOM 176 H 1 1 -2.246 -5.989 4.902 0.00 0.00 0 -ATOM 177 H 1 1 -1.303 -7.127 4.708 0.00 0.00 0 -ATOM 178 O 1 1 0.990 -5.251 4.739 0.00 0.00 0 -ATOM 179 H 1 1 0.175 -5.616 5.126 0.00 0.00 0 -ATOM 180 H 1 1 0.872 -4.251 4.845 0.00 0.00 0 -ATOM 181 O 1 1 1.088 -2.899 1.331 0.00 0.00 0 -ATOM 182 H 1 1 1.059 -2.923 0.149 0.00 0.00 0 -ATOM 183 H 1 1 0.726 -3.818 1.663 0.00 0.00 0 -ATOM 184 O 1 1 -1.158 -1.678 2.226 0.00 0.00 0 -ATOM 185 H 1 1 -0.236 -2.018 1.876 0.00 0.00 0 -ATOM 186 H 1 1 -0.996 -0.851 1.853 0.00 0.00 0 -ATOM 187 O 1 1 0.948 -2.621 5.536 0.00 0.00 0 -ATOM 188 H 1 1 0.334 -1.920 5.212 0.00 0.00 0 -ATOM 189 H 1 1 1.708 -2.051 5.178 0.00 0.00 0 -ATOM 190 O 1 1 -0.785 -1.138 4.708 0.00 0.00 0 -ATOM 191 H 1 1 -0.970 -1.142 3.656 0.00 0.00 0 -ATOM 192 H 1 1 -0.762 -0.087 5.018 0.00 0.00 0 -ATOM 193 O 1 1 3.387 -6.623 1.237 0.00 0.00 0 -ATOM 194 H 1 1 4.287 -6.210 1.402 0.00 0.00 0 -ATOM 195 H 1 1 3.563 -7.501 1.555 0.00 0.00 0 -ATOM 196 O 1 1 5.573 -5.506 1.961 0.00 0.00 0 -ATOM 197 H 1 1 5.608 -5.381 2.974 0.00 0.00 0 -ATOM 198 H 1 1 5.434 -4.507 1.654 0.00 0.00 0 -ATOM 199 O 1 1 3.387 -6.138 5.384 0.00 0.00 0 -ATOM 200 H 1 1 2.479 -5.928 4.982 0.00 0.00 0 -ATOM 201 H 1 1 3.460 -7.068 5.104 0.00 0.00 0 -ATOM 202 O 1 1 5.587 -5.032 4.513 0.00 0.00 0 -ATOM 203 H 1 1 4.655 -5.330 4.661 0.00 0.00 0 -ATOM 204 H 1 1 5.609 -4.220 5.141 0.00 0.00 0 -ATOM 205 O 1 1 5.610 -2.941 1.282 0.00 0.00 0 -ATOM 206 H 1 1 6.447 -2.583 1.650 0.00 0.00 0 -ATOM 207 H 1 1 4.751 -2.586 1.689 0.00 0.00 0 -ATOM 208 O 1 1 3.396 -1.808 2.050 0.00 0.00 0 -ATOM 209 H 1 1 2.543 -1.981 1.556 0.00 0.00 0 -ATOM 210 H 1 1 3.228 -1.520 2.951 0.00 0.00 0 -ATOM 211 O 1 1 5.504 -2.135 5.582 0.00 0.00 0 -ATOM 212 H 1 1 5.661 -2.401 6.561 0.00 0.00 0 -ATOM 213 H 1 1 6.318 -1.723 5.261 0.00 0.00 0 -ATOM 214 O 1 1 2.955 -1.088 4.707 0.00 0.00 0 -ATOM 215 H 1 1 3.953 -1.143 4.686 0.00 0.00 0 -ATOM 216 H 1 1 2.887 -0.180 5.011 0.00 0.00 0 -ATOM 217 O 1 1 -5.585 1.091 1.203 0.00 0.00 0 -ATOM 218 H 1 1 -5.727 1.166 0.239 0.00 0.00 0 -ATOM 219 H 1 1 -6.414 1.596 1.395 0.00 0.00 0 -ATOM 220 O 1 1 -3.316 2.371 2.038 0.00 0.00 0 -ATOM 221 H 1 1 -4.156 1.845 1.786 0.00 0.00 0 -ATOM 222 H 1 1 -2.572 1.755 1.832 0.00 0.00 0 -ATOM 223 O 1 1 -5.720 1.451 5.220 0.00 0.00 0 -ATOM 224 H 1 1 -5.735 0.504 4.942 0.00 0.00 0 -ATOM 225 H 1 1 -6.581 1.848 4.742 0.00 0.00 0 -ATOM 226 O 1 1 -3.252 2.596 4.699 0.00 0.00 0 -ATOM 227 H 1 1 -3.359 2.508 3.752 0.00 0.00 0 -ATOM 228 H 1 1 -4.163 2.373 5.040 0.00 0.00 0 -ATOM 229 O 1 1 -3.522 4.997 1.315 0.00 0.00 0 -ATOM 230 H 1 1 -3.470 4.925 0.335 0.00 0.00 0 -ATOM 231 H 1 1 -3.448 4.050 1.576 0.00 0.00 0 -ATOM 232 O 1 1 -5.697 6.572 1.886 0.00 0.00 0 -ATOM 233 H 1 1 -4.999 5.948 1.635 0.00 0.00 0 -ATOM 234 H 1 1 -5.696 6.515 2.868 0.00 0.00 0 -ATOM 235 O 1 1 -3.307 5.258 5.476 0.00 0.00 0 -ATOM 236 H 1 1 -3.638 5.265 6.385 0.00 0.00 0 -ATOM 237 H 1 1 -3.257 4.239 5.182 0.00 0.00 0 -ATOM 238 O 1 1 -5.442 6.592 4.452 0.00 0.00 0 -ATOM 239 H 1 1 -5.400 7.585 4.717 0.00 0.00 0 -ATOM 240 H 1 1 -4.831 6.094 5.100 0.00 0.00 0 -ATOM 241 O 1 1 -1.232 0.763 1.329 0.00 0.00 0 -ATOM 242 H 1 1 -1.013 0.937 0.469 0.00 0.00 0 -ATOM 243 H 1 1 -0.707 1.497 1.765 0.00 0.00 0 -ATOM 244 O 1 1 0.959 2.154 1.993 0.00 0.00 0 -ATOM 245 H 1 1 1.201 2.466 2.928 0.00 0.00 0 -ATOM 246 H 1 1 1.805 1.655 1.804 0.00 0.00 0 -ATOM 247 O 1 1 -0.774 1.406 5.447 0.00 0.00 0 -ATOM 248 H 1 1 -1.471 2.016 5.026 0.00 0.00 0 -ATOM 249 H 1 1 0.099 1.548 5.034 0.00 0.00 0 -ATOM 250 O 1 1 1.589 2.881 4.318 0.00 0.00 0 -ATOM 251 H 1 1 1.516 3.745 4.877 0.00 0.00 0 -ATOM 252 H 1 1 2.125 2.340 4.899 0.00 0.00 0 -ATOM 253 O 1 1 1.210 4.909 1.047 0.00 0.00 0 -ATOM 254 H 1 1 1.404 4.050 1.487 0.00 0.00 0 -ATOM 255 H 1 1 0.280 5.331 1.412 0.00 0.00 0 -ATOM 256 O 1 1 -1.035 6.091 2.110 0.00 0.00 0 -ATOM 257 H 1 1 -1.888 5.597 1.910 0.00 0.00 0 -ATOM 258 H 1 1 -0.847 6.085 3.097 0.00 0.00 0 -ATOM 259 O 1 1 1.536 5.188 5.607 0.00 0.00 0 -ATOM 260 H 1 1 1.626 5.128 6.715 0.00 0.00 0 -ATOM 261 H 1 1 2.154 5.879 5.596 0.00 0.00 0 -ATOM 262 O 1 1 -1.016 6.477 4.635 0.00 0.00 0 -ATOM 263 H 1 1 -1.909 5.955 4.933 0.00 0.00 0 -ATOM 264 H 1 1 -0.359 5.879 5.021 0.00 0.00 0 -ATOM 265 O 1 1 3.320 0.881 1.337 0.00 0.00 0 -ATOM 266 H 1 1 3.457 1.029 0.321 0.00 0.00 0 -ATOM 267 H 1 1 3.398 -0.031 1.341 0.00 0.00 0 -ATOM 268 O 1 1 5.597 2.585 1.750 0.00 0.00 0 -ATOM 269 H 1 1 4.733 2.091 1.570 0.00 0.00 0 -ATOM 270 H 1 1 5.407 3.586 1.716 0.00 0.00 0 -ATOM 271 O 1 1 3.291 1.747 5.658 0.00 0.00 0 -ATOM 272 H 1 1 3.272 1.733 6.605 0.00 0.00 0 -ATOM 273 H 1 1 4.164 2.029 5.379 0.00 0.00 0 -ATOM 274 O 1 1 5.557 2.601 4.458 0.00 0.00 0 -ATOM 275 H 1 1 5.464 2.699 3.488 0.00 0.00 0 -ATOM 276 H 1 1 5.553 3.520 4.862 0.00 0.00 0 -ATOM 277 O 1 1 5.382 5.194 1.379 0.00 0.00 0 -ATOM 278 H 1 1 5.475 5.664 0.419 0.00 0.00 0 -ATOM 279 H 1 1 6.278 5.476 1.581 0.00 0.00 0 -ATOM 280 O 1 1 3.339 6.469 2.291 0.00 0.00 0 -ATOM 281 H 1 1 2.421 6.292 1.907 0.00 0.00 0 -ATOM 282 H 1 1 4.115 6.056 1.915 0.00 0.00 0 -ATOM 283 O 1 1 5.970 4.978 5.284 0.00 0.00 0 -ATOM 284 H 1 1 5.831 5.322 6.200 0.00 0.00 0 -ATOM 285 H 1 1 6.741 5.558 4.970 0.00 0.00 0 -ATOM 286 O 1 1 3.607 6.963 4.817 0.00 0.00 0 -ATOM 287 H 1 1 3.487 6.973 3.807 0.00 0.00 0 -ATOM 288 H 1 1 4.355 6.289 4.913 0.00 0.00 0 -END -TITLE Step: 160 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.254 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.497 -6.283 -5.041 0.00 0.00 0 -ATOM 2 H 1 1 -4.793 -5.865 -4.512 0.00 0.00 0 -ATOM 3 H 1 1 -6.366 -5.842 -4.804 0.00 0.00 0 -ATOM 4 O 1 1 -3.304 -4.878 -4.494 0.00 0.00 0 -ATOM 5 H 1 1 -3.036 -4.852 -3.580 0.00 0.00 0 -ATOM 6 H 1 1 -3.204 -3.951 -4.729 0.00 0.00 0 -ATOM 7 O 1 1 -5.401 -5.947 -1.570 0.00 0.00 0 -ATOM 8 H 1 1 -6.269 -5.701 -1.734 0.00 0.00 0 -ATOM 9 H 1 1 -5.615 -6.417 -0.681 0.00 0.00 0 -ATOM 10 O 1 1 -2.847 -5.180 -1.957 0.00 0.00 0 -ATOM 11 H 1 1 -3.820 -5.421 -1.816 0.00 0.00 0 -ATOM 12 H 1 1 -2.795 -4.216 -1.746 0.00 0.00 0 -ATOM 13 O 1 1 -3.293 -2.413 -5.320 0.00 0.00 0 -ATOM 14 H 1 1 -2.441 -1.928 -5.220 0.00 0.00 0 -ATOM 15 H 1 1 -3.359 -2.589 -6.274 0.00 0.00 0 -ATOM 16 O 1 1 -5.778 -1.825 -4.557 0.00 0.00 0 -ATOM 17 H 1 1 -4.973 -2.154 -4.776 0.00 0.00 0 -ATOM 18 H 1 1 -5.666 -1.744 -3.488 0.00 0.00 0 -ATOM 19 O 1 1 -3.134 -2.687 -1.358 0.00 0.00 0 -ATOM 20 H 1 1 -2.533 -1.958 -1.675 0.00 0.00 0 -ATOM 21 H 1 1 -3.240 -2.590 -0.376 0.00 0.00 0 -ATOM 22 O 1 1 -5.454 -1.453 -2.037 0.00 0.00 0 -ATOM 23 H 1 1 -4.604 -1.846 -1.799 0.00 0.00 0 -ATOM 24 H 1 1 -6.176 -1.991 -1.590 0.00 0.00 0 -ATOM 25 O 1 1 -1.391 -6.359 -5.347 0.00 0.00 0 -ATOM 26 H 1 1 -2.092 -5.798 -5.012 0.00 0.00 0 -ATOM 27 H 1 1 -1.570 -6.429 -6.330 0.00 0.00 0 -ATOM 28 O 1 1 1.076 -5.360 -4.788 0.00 0.00 0 -ATOM 29 H 1 1 0.122 -5.688 -5.037 0.00 0.00 0 -ATOM 30 H 1 1 1.077 -5.268 -3.805 0.00 0.00 0 -ATOM 31 O 1 1 -0.922 -6.674 -1.172 0.00 0.00 0 -ATOM 32 H 1 1 -1.717 -6.060 -1.460 0.00 0.00 0 -ATOM 33 H 1 1 -1.055 -6.701 -0.158 0.00 0.00 0 -ATOM 34 O 1 1 0.861 -5.206 -2.264 0.00 0.00 0 -ATOM 35 H 1 1 0.209 -5.890 -1.783 0.00 0.00 0 -ATOM 36 H 1 1 1.660 -5.793 -2.050 0.00 0.00 0 -ATOM 37 O 1 1 1.480 -2.482 -5.250 0.00 0.00 0 -ATOM 38 H 1 1 1.257 -3.365 -4.909 0.00 0.00 0 -ATOM 39 H 1 1 1.245 -2.554 -6.293 0.00 0.00 0 -ATOM 40 O 1 1 -0.972 -1.290 -4.750 0.00 0.00 0 -ATOM 41 H 1 1 -0.057 -1.703 -5.012 0.00 0.00 0 -ATOM 42 H 1 1 -0.853 -1.118 -3.777 0.00 0.00 0 -ATOM 43 O 1 1 1.041 -2.817 -1.263 0.00 0.00 0 -ATOM 44 H 1 1 0.949 -3.834 -1.638 0.00 0.00 0 -ATOM 45 H 1 1 1.878 -2.631 -1.720 0.00 0.00 0 -ATOM 46 O 1 1 -0.957 -1.132 -2.076 0.00 0.00 0 -ATOM 47 H 1 1 -0.323 -1.573 -1.673 0.00 0.00 0 -ATOM 48 H 1 1 -0.937 -0.228 -1.589 0.00 0.00 0 -ATOM 49 O 1 1 3.267 -6.712 -5.440 0.00 0.00 0 -ATOM 50 H 1 1 2.398 -6.367 -5.185 0.00 0.00 0 -ATOM 51 H 1 1 3.261 -6.427 -6.440 0.00 0.00 0 -ATOM 52 O 1 1 5.504 -5.455 -4.613 0.00 0.00 0 -ATOM 53 H 1 1 4.774 -5.945 -4.951 0.00 0.00 0 -ATOM 54 H 1 1 5.291 -4.495 -4.961 0.00 0.00 0 -ATOM 55 O 1 1 3.161 -6.291 -1.401 0.00 0.00 0 -ATOM 56 H 1 1 3.262 -7.222 -1.717 0.00 0.00 0 -ATOM 57 H 1 1 3.369 -6.519 -0.444 0.00 0.00 0 -ATOM 58 O 1 1 5.602 -5.355 -2.079 0.00 0.00 0 -ATOM 59 H 1 1 5.416 -5.326 -3.154 0.00 0.00 0 -ATOM 60 H 1 1 4.742 -5.618 -1.741 0.00 0.00 0 -ATOM 61 O 1 1 5.551 -2.852 -5.336 0.00 0.00 0 -ATOM 62 H 1 1 6.504 -2.569 -4.841 0.00 0.00 0 -ATOM 63 H 1 1 4.965 -2.103 -5.132 0.00 0.00 0 -ATOM 64 O 1 1 3.753 -1.265 -4.530 0.00 0.00 0 -ATOM 65 H 1 1 2.874 -1.790 -5.010 0.00 0.00 0 -ATOM 66 H 1 1 3.738 -1.466 -3.567 0.00 0.00 0 -ATOM 67 O 1 1 5.748 -2.688 -1.267 0.00 0.00 0 -ATOM 68 H 1 1 5.805 -3.602 -1.483 0.00 0.00 0 -ATOM 69 H 1 1 5.859 -2.814 -0.273 0.00 0.00 0 -ATOM 70 O 1 1 3.428 -1.432 -1.744 0.00 0.00 0 -ATOM 71 H 1 1 4.345 -2.007 -1.829 0.00 0.00 0 -ATOM 72 H 1 1 3.538 -0.644 -1.196 0.00 0.00 0 -ATOM 73 O 1 1 -5.907 1.365 -5.544 0.00 0.00 0 -ATOM 74 H 1 1 -5.863 0.415 -5.401 0.00 0.00 0 -ATOM 75 H 1 1 -5.738 1.515 -6.553 0.00 0.00 0 -ATOM 76 O 1 1 -3.726 2.695 -4.616 0.00 0.00 0 -ATOM 77 H 1 1 -4.534 2.115 -4.837 0.00 0.00 0 -ATOM 78 H 1 1 -3.004 2.061 -4.985 0.00 0.00 0 -ATOM 79 O 1 1 -5.597 1.346 -1.441 0.00 0.00 0 -ATOM 80 H 1 1 -5.639 0.433 -1.821 0.00 0.00 0 -ATOM 81 H 1 1 -6.510 1.659 -1.433 0.00 0.00 0 -ATOM 82 O 1 1 -3.329 2.557 -2.029 0.00 0.00 0 -ATOM 83 H 1 1 -3.465 2.573 -3.015 0.00 0.00 0 -ATOM 84 H 1 1 -4.175 2.294 -1.569 0.00 0.00 0 -ATOM 85 O 1 1 -3.434 5.346 -5.146 0.00 0.00 0 -ATOM 86 H 1 1 -3.356 4.556 -4.747 0.00 0.00 0 -ATOM 87 H 1 1 -4.176 5.921 -4.797 0.00 0.00 0 -ATOM 88 O 1 1 -5.719 6.895 -4.423 0.00 0.00 0 -ATOM 89 H 1 1 -5.683 7.881 -4.419 0.00 0.00 0 -ATOM 90 H 1 1 -5.684 6.815 -3.410 0.00 0.00 0 -ATOM 91 O 1 1 -3.375 5.081 -1.337 0.00 0.00 0 -ATOM 92 H 1 1 -3.262 4.134 -1.737 0.00 0.00 0 -ATOM 93 H 1 1 -2.401 5.462 -1.559 0.00 0.00 0 -ATOM 94 O 1 1 -5.400 6.885 -1.786 0.00 0.00 0 -ATOM 95 H 1 1 -5.124 7.792 -1.462 0.00 0.00 0 -ATOM 96 H 1 1 -4.742 6.279 -1.522 0.00 0.00 0 -ATOM 97 O 1 1 -1.597 1.238 -5.459 0.00 0.00 0 -ATOM 98 H 1 1 -1.278 0.312 -5.258 0.00 0.00 0 -ATOM 99 H 1 1 -1.348 1.166 -6.385 0.00 0.00 0 -ATOM 100 O 1 1 1.003 2.170 -4.895 0.00 0.00 0 -ATOM 101 H 1 1 0.228 1.739 -5.116 0.00 0.00 0 -ATOM 102 H 1 1 0.923 3.132 -5.080 0.00 0.00 0 -ATOM 103 O 1 1 -1.082 1.571 -1.081 0.00 0.00 0 -ATOM 104 H 1 1 -1.929 1.974 -1.439 0.00 0.00 0 -ATOM 105 H 1 1 -0.330 1.759 -1.694 0.00 0.00 0 -ATOM 106 O 1 1 1.252 2.675 -2.203 0.00 0.00 0 -ATOM 107 H 1 1 1.301 2.614 -3.174 0.00 0.00 0 -ATOM 108 H 1 1 1.225 3.612 -1.950 0.00 0.00 0 -ATOM 109 O 1 1 1.144 4.972 -5.123 0.00 0.00 0 -ATOM 110 H 1 1 0.241 5.519 -5.110 0.00 0.00 0 -ATOM 111 H 1 1 1.886 5.540 -4.849 0.00 0.00 0 -ATOM 112 O 1 1 -0.965 6.621 -4.793 0.00 0.00 0 -ATOM 113 H 1 1 -0.933 7.610 -5.195 0.00 0.00 0 -ATOM 114 H 1 1 -1.929 6.374 -5.064 0.00 0.00 0 -ATOM 115 O 1 1 1.082 5.324 -1.491 0.00 0.00 0 -ATOM 116 H 1 1 0.289 5.866 -1.493 0.00 0.00 0 -ATOM 117 H 1 1 1.173 5.083 -0.542 0.00 0.00 0 -ATOM 118 O 1 1 -1.160 6.491 -1.914 0.00 0.00 0 -ATOM 119 H 1 1 -1.133 7.430 -1.451 0.00 0.00 0 -ATOM 120 H 1 1 -1.063 6.685 -2.860 0.00 0.00 0 -ATOM 121 O 1 1 3.510 1.275 -5.149 0.00 0.00 0 -ATOM 122 H 1 1 3.775 0.296 -4.877 0.00 0.00 0 -ATOM 123 H 1 1 2.590 1.540 -4.777 0.00 0.00 0 -ATOM 124 O 1 1 5.788 2.866 -4.363 0.00 0.00 0 -ATOM 125 H 1 1 6.580 2.376 -4.774 0.00 0.00 0 -ATOM 126 H 1 1 5.006 2.436 -4.801 0.00 0.00 0 -ATOM 127 O 1 1 3.644 1.164 -1.101 0.00 0.00 0 -ATOM 128 H 1 1 2.877 1.701 -1.507 0.00 0.00 0 -ATOM 129 H 1 1 4.414 1.744 -1.579 0.00 0.00 0 -ATOM 130 O 1 1 5.685 2.839 -1.891 0.00 0.00 0 -ATOM 131 H 1 1 5.631 2.979 -2.886 0.00 0.00 0 -ATOM 132 H 1 1 5.816 3.801 -1.754 0.00 0.00 0 -ATOM 133 O 1 1 5.986 5.463 -5.391 0.00 0.00 0 -ATOM 134 H 1 1 6.723 5.998 -4.954 0.00 0.00 0 -ATOM 135 H 1 1 6.194 4.571 -5.123 0.00 0.00 0 -ATOM 136 O 1 1 3.430 6.425 -4.786 0.00 0.00 0 -ATOM 137 H 1 1 3.192 7.406 -5.000 0.00 0.00 0 -ATOM 138 H 1 1 4.282 6.120 -5.036 0.00 0.00 0 -ATOM 139 O 1 1 5.753 5.906 -0.948 0.00 0.00 0 -ATOM 140 H 1 1 6.652 6.283 -1.142 0.00 0.00 0 -ATOM 141 H 1 1 5.131 6.489 -1.557 0.00 0.00 0 -ATOM 142 O 1 1 3.566 6.972 -1.997 0.00 0.00 0 -ATOM 143 H 1 1 2.837 6.277 -1.833 0.00 0.00 0 -ATOM 144 H 1 1 3.504 6.848 -2.915 0.00 0.00 0 -ATOM 145 O 1 1 -5.875 -6.685 0.719 0.00 0.00 0 -ATOM 146 H 1 1 -6.778 -6.371 1.118 0.00 0.00 0 -ATOM 147 H 1 1 -5.916 -7.550 1.206 0.00 0.00 0 -ATOM 148 O 1 1 -3.701 -5.147 1.767 0.00 0.00 0 -ATOM 149 H 1 1 -4.495 -5.404 1.176 0.00 0.00 0 -ATOM 150 H 1 1 -3.057 -5.997 1.736 0.00 0.00 0 -ATOM 151 O 1 1 -5.723 -6.573 5.487 0.00 0.00 0 -ATOM 152 H 1 1 -5.737 -6.310 6.482 0.00 0.00 0 -ATOM 153 H 1 1 -6.457 -6.107 5.151 0.00 0.00 0 -ATOM 154 O 1 1 -3.723 -4.796 4.452 0.00 0.00 0 -ATOM 155 H 1 1 -3.806 -4.944 3.490 0.00 0.00 0 -ATOM 156 H 1 1 -4.425 -5.407 4.784 0.00 0.00 0 -ATOM 157 O 1 1 -3.411 -2.719 1.294 0.00 0.00 0 -ATOM 158 H 1 1 -3.544 -3.846 1.533 0.00 0.00 0 -ATOM 159 H 1 1 -2.579 -2.304 1.774 0.00 0.00 0 -ATOM 160 O 1 1 -5.651 -1.437 1.796 0.00 0.00 0 -ATOM 161 H 1 1 -4.817 -1.955 1.545 0.00 0.00 0 -ATOM 162 H 1 1 -5.538 -0.533 1.399 0.00 0.00 0 -ATOM 163 O 1 1 -3.513 -2.373 5.167 0.00 0.00 0 -ATOM 164 H 1 1 -3.602 -3.339 5.120 0.00 0.00 0 -ATOM 165 H 1 1 -2.560 -2.244 4.941 0.00 0.00 0 -ATOM 166 O 1 1 -5.785 -1.050 4.383 0.00 0.00 0 -ATOM 167 H 1 1 -5.780 -1.249 3.435 0.00 0.00 0 -ATOM 168 H 1 1 -4.875 -1.542 4.640 0.00 0.00 0 -ATOM 169 O 1 1 -1.742 -6.930 1.958 0.00 0.00 0 -ATOM 170 H 1 1 -0.864 -6.580 2.089 0.00 0.00 0 -ATOM 171 H 1 1 -1.610 -7.893 1.991 0.00 0.00 0 -ATOM 172 O 1 1 1.060 -5.492 2.165 0.00 0.00 0 -ATOM 173 H 1 1 1.170 -5.487 3.205 0.00 0.00 0 -ATOM 174 H 1 1 1.852 -5.902 1.719 0.00 0.00 0 -ATOM 175 O 1 1 -1.416 -6.322 5.194 0.00 0.00 0 -ATOM 176 H 1 1 -2.255 -6.010 4.856 0.00 0.00 0 -ATOM 177 H 1 1 -1.356 -7.175 4.711 0.00 0.00 0 -ATOM 178 O 1 1 1.002 -5.252 4.720 0.00 0.00 0 -ATOM 179 H 1 1 0.205 -5.569 5.158 0.00 0.00 0 -ATOM 180 H 1 1 0.830 -4.229 4.924 0.00 0.00 0 -ATOM 181 O 1 1 1.086 -2.899 1.315 0.00 0.00 0 -ATOM 182 H 1 1 1.052 -3.007 0.310 0.00 0.00 0 -ATOM 183 H 1 1 0.753 -3.804 1.588 0.00 0.00 0 -ATOM 184 O 1 1 -1.143 -1.677 2.209 0.00 0.00 0 -ATOM 185 H 1 1 -0.387 -2.072 1.860 0.00 0.00 0 -ATOM 186 H 1 1 -0.873 -0.831 1.730 0.00 0.00 0 -ATOM 187 O 1 1 0.960 -2.643 5.473 0.00 0.00 0 -ATOM 188 H 1 1 0.277 -1.946 5.136 0.00 0.00 0 -ATOM 189 H 1 1 1.676 -2.135 5.207 0.00 0.00 0 -ATOM 190 O 1 1 -0.806 -1.106 4.671 0.00 0.00 0 -ATOM 191 H 1 1 -0.880 -1.128 3.594 0.00 0.00 0 -ATOM 192 H 1 1 -0.750 -0.237 4.935 0.00 0.00 0 -ATOM 193 O 1 1 3.386 -6.610 1.246 0.00 0.00 0 -ATOM 194 H 1 1 4.323 -6.254 1.462 0.00 0.00 0 -ATOM 195 H 1 1 3.566 -7.482 1.527 0.00 0.00 0 -ATOM 196 O 1 1 5.578 -5.506 1.950 0.00 0.00 0 -ATOM 197 H 1 1 5.574 -5.298 2.944 0.00 0.00 0 -ATOM 198 H 1 1 5.408 -4.625 1.626 0.00 0.00 0 -ATOM 199 O 1 1 3.406 -6.150 5.337 0.00 0.00 0 -ATOM 200 H 1 1 2.348 -5.929 5.042 0.00 0.00 0 -ATOM 201 H 1 1 3.411 -7.100 5.141 0.00 0.00 0 -ATOM 202 O 1 1 5.574 -5.032 4.483 0.00 0.00 0 -ATOM 203 H 1 1 4.667 -5.372 4.721 0.00 0.00 0 -ATOM 204 H 1 1 5.594 -4.282 5.033 0.00 0.00 0 -ATOM 205 O 1 1 5.625 -2.954 1.285 0.00 0.00 0 -ATOM 206 H 1 1 6.401 -2.592 1.642 0.00 0.00 0 -ATOM 207 H 1 1 4.798 -2.561 1.718 0.00 0.00 0 -ATOM 208 O 1 1 3.392 -1.788 2.026 0.00 0.00 0 -ATOM 209 H 1 1 2.504 -2.058 1.565 0.00 0.00 0 -ATOM 210 H 1 1 3.137 -1.495 2.922 0.00 0.00 0 -ATOM 211 O 1 1 5.493 -2.135 5.538 0.00 0.00 0 -ATOM 212 H 1 1 5.720 -2.409 6.432 0.00 0.00 0 -ATOM 213 H 1 1 6.334 -1.726 5.162 0.00 0.00 0 -ATOM 214 O 1 1 2.950 -1.096 4.699 0.00 0.00 0 -ATOM 215 H 1 1 3.976 -1.144 4.659 0.00 0.00 0 -ATOM 216 H 1 1 2.820 -0.177 4.927 0.00 0.00 0 -ATOM 217 O 1 1 -5.582 1.099 1.190 0.00 0.00 0 -ATOM 218 H 1 1 -5.730 1.204 0.181 0.00 0.00 0 -ATOM 219 H 1 1 -6.361 1.589 1.459 0.00 0.00 0 -ATOM 220 O 1 1 -3.321 2.368 2.023 0.00 0.00 0 -ATOM 221 H 1 1 -4.213 1.869 1.853 0.00 0.00 0 -ATOM 222 H 1 1 -2.566 1.788 1.766 0.00 0.00 0 -ATOM 223 O 1 1 -5.729 1.447 5.178 0.00 0.00 0 -ATOM 224 H 1 1 -5.754 0.493 4.903 0.00 0.00 0 -ATOM 225 H 1 1 -6.399 1.846 4.727 0.00 0.00 0 -ATOM 226 O 1 1 -3.285 2.605 4.663 0.00 0.00 0 -ATOM 227 H 1 1 -3.404 2.456 3.664 0.00 0.00 0 -ATOM 228 H 1 1 -4.099 2.461 4.991 0.00 0.00 0 -ATOM 229 O 1 1 -3.531 4.998 1.332 0.00 0.00 0 -ATOM 230 H 1 1 -3.492 4.888 0.353 0.00 0.00 0 -ATOM 231 H 1 1 -3.499 4.003 1.581 0.00 0.00 0 -ATOM 232 O 1 1 -5.703 6.573 1.863 0.00 0.00 0 -ATOM 233 H 1 1 -4.954 5.909 1.639 0.00 0.00 0 -ATOM 234 H 1 1 -5.627 6.507 2.837 0.00 0.00 0 -ATOM 235 O 1 1 -3.308 5.260 5.454 0.00 0.00 0 -ATOM 236 H 1 1 -3.517 5.192 6.333 0.00 0.00 0 -ATOM 237 H 1 1 -3.240 4.192 5.171 0.00 0.00 0 -ATOM 238 O 1 1 -5.436 6.599 4.434 0.00 0.00 0 -ATOM 239 H 1 1 -5.509 7.530 4.657 0.00 0.00 0 -ATOM 240 H 1 1 -4.880 6.115 5.008 0.00 0.00 0 -ATOM 241 O 1 1 -1.237 0.762 1.335 0.00 0.00 0 -ATOM 242 H 1 1 -0.986 1.000 0.365 0.00 0.00 0 -ATOM 243 H 1 1 -0.740 1.419 1.702 0.00 0.00 0 -ATOM 244 O 1 1 0.950 2.157 1.977 0.00 0.00 0 -ATOM 245 H 1 1 1.235 2.448 2.869 0.00 0.00 0 -ATOM 246 H 1 1 1.712 1.704 1.781 0.00 0.00 0 -ATOM 247 O 1 1 -0.775 1.401 5.382 0.00 0.00 0 -ATOM 248 H 1 1 -1.477 2.022 4.959 0.00 0.00 0 -ATOM 249 H 1 1 0.104 1.653 5.028 0.00 0.00 0 -ATOM 250 O 1 1 1.583 2.878 4.292 0.00 0.00 0 -ATOM 251 H 1 1 1.609 3.779 4.785 0.00 0.00 0 -ATOM 252 H 1 1 2.189 2.307 4.876 0.00 0.00 0 -ATOM 253 O 1 1 1.213 4.920 1.039 0.00 0.00 0 -ATOM 254 H 1 1 1.382 4.086 1.477 0.00 0.00 0 -ATOM 255 H 1 1 0.370 5.284 1.418 0.00 0.00 0 -ATOM 256 O 1 1 -1.049 6.086 2.088 0.00 0.00 0 -ATOM 257 H 1 1 -1.875 5.602 1.889 0.00 0.00 0 -ATOM 258 H 1 1 -0.781 6.149 3.108 0.00 0.00 0 -ATOM 259 O 1 1 1.534 5.188 5.561 0.00 0.00 0 -ATOM 260 H 1 1 1.665 5.078 6.612 0.00 0.00 0 -ATOM 261 H 1 1 2.111 5.904 5.543 0.00 0.00 0 -ATOM 262 O 1 1 -1.033 6.470 4.613 0.00 0.00 0 -ATOM 263 H 1 1 -1.887 5.968 4.960 0.00 0.00 0 -ATOM 264 H 1 1 -0.283 5.964 4.928 0.00 0.00 0 -ATOM 265 O 1 1 3.313 0.891 1.346 0.00 0.00 0 -ATOM 266 H 1 1 3.462 1.047 0.317 0.00 0.00 0 -ATOM 267 H 1 1 3.391 -0.033 1.303 0.00 0.00 0 -ATOM 268 O 1 1 5.603 2.595 1.740 0.00 0.00 0 -ATOM 269 H 1 1 4.749 2.106 1.576 0.00 0.00 0 -ATOM 270 H 1 1 5.350 3.616 1.643 0.00 0.00 0 -ATOM 271 O 1 1 3.293 1.748 5.605 0.00 0.00 0 -ATOM 272 H 1 1 3.302 1.675 6.643 0.00 0.00 0 -ATOM 273 H 1 1 4.174 1.981 5.294 0.00 0.00 0 -ATOM 274 O 1 1 5.554 2.602 4.445 0.00 0.00 0 -ATOM 275 H 1 1 5.449 2.723 3.446 0.00 0.00 0 -ATOM 276 H 1 1 5.661 3.511 4.836 0.00 0.00 0 -ATOM 277 O 1 1 5.365 5.183 1.382 0.00 0.00 0 -ATOM 278 H 1 1 5.454 5.615 0.423 0.00 0.00 0 -ATOM 279 H 1 1 6.269 5.401 1.654 0.00 0.00 0 -ATOM 280 O 1 1 3.327 6.468 2.270 0.00 0.00 0 -ATOM 281 H 1 1 2.525 6.284 1.858 0.00 0.00 0 -ATOM 282 H 1 1 4.224 6.025 1.814 0.00 0.00 0 -ATOM 283 O 1 1 5.966 5.004 5.227 0.00 0.00 0 -ATOM 284 H 1 1 5.841 5.363 6.192 0.00 0.00 0 -ATOM 285 H 1 1 6.674 5.564 4.936 0.00 0.00 0 -ATOM 286 O 1 1 3.607 6.959 4.756 0.00 0.00 0 -ATOM 287 H 1 1 3.412 7.014 3.766 0.00 0.00 0 -ATOM 288 H 1 1 4.295 6.321 4.917 0.00 0.00 0 -END -TITLE Step: 170 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.159 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.499 -6.291 -5.008 0.00 0.00 0 -ATOM 2 H 1 1 -4.758 -5.849 -4.527 0.00 0.00 0 -ATOM 3 H 1 1 -6.336 -5.906 -4.831 0.00 0.00 0 -ATOM 4 O 1 1 -3.290 -4.881 -4.476 0.00 0.00 0 -ATOM 5 H 1 1 -3.027 -4.767 -3.570 0.00 0.00 0 -ATOM 6 H 1 1 -3.215 -3.946 -4.750 0.00 0.00 0 -ATOM 7 O 1 1 -5.398 -5.949 -1.570 0.00 0.00 0 -ATOM 8 H 1 1 -6.233 -5.712 -1.810 0.00 0.00 0 -ATOM 9 H 1 1 -5.658 -6.394 -0.584 0.00 0.00 0 -ATOM 10 O 1 1 -2.856 -5.194 -1.945 0.00 0.00 0 -ATOM 11 H 1 1 -3.770 -5.462 -1.674 0.00 0.00 0 -ATOM 12 H 1 1 -2.833 -4.204 -1.738 0.00 0.00 0 -ATOM 13 O 1 1 -3.308 -2.392 -5.272 0.00 0.00 0 -ATOM 14 H 1 1 -2.397 -1.942 -5.145 0.00 0.00 0 -ATOM 15 H 1 1 -3.363 -2.567 -6.183 0.00 0.00 0 -ATOM 16 O 1 1 -5.772 -1.809 -4.538 0.00 0.00 0 -ATOM 17 H 1 1 -4.865 -2.167 -4.755 0.00 0.00 0 -ATOM 18 H 1 1 -5.738 -1.692 -3.673 0.00 0.00 0 -ATOM 19 O 1 1 -3.154 -2.689 -1.342 0.00 0.00 0 -ATOM 20 H 1 1 -2.558 -1.968 -1.665 0.00 0.00 0 -ATOM 21 H 1 1 -3.231 -2.537 -0.378 0.00 0.00 0 -ATOM 22 O 1 1 -5.459 -1.451 -2.018 0.00 0.00 0 -ATOM 23 H 1 1 -4.587 -1.874 -1.753 0.00 0.00 0 -ATOM 24 H 1 1 -6.158 -1.998 -1.653 0.00 0.00 0 -ATOM 25 O 1 1 -1.389 -6.372 -5.309 0.00 0.00 0 -ATOM 26 H 1 1 -2.134 -5.793 -4.969 0.00 0.00 0 -ATOM 27 H 1 1 -1.547 -6.390 -6.223 0.00 0.00 0 -ATOM 28 O 1 1 1.072 -5.358 -4.765 0.00 0.00 0 -ATOM 29 H 1 1 0.174 -5.648 -4.967 0.00 0.00 0 -ATOM 30 H 1 1 1.022 -5.329 -3.751 0.00 0.00 0 -ATOM 31 O 1 1 -0.932 -6.654 -1.177 0.00 0.00 0 -ATOM 32 H 1 1 -1.762 -6.060 -1.435 0.00 0.00 0 -ATOM 33 H 1 1 -1.022 -6.694 -0.151 0.00 0.00 0 -ATOM 34 O 1 1 0.887 -5.210 -2.226 0.00 0.00 0 -ATOM 35 H 1 1 0.202 -5.938 -1.817 0.00 0.00 0 -ATOM 36 H 1 1 1.747 -5.783 -2.042 0.00 0.00 0 -ATOM 37 O 1 1 1.491 -2.473 -5.191 0.00 0.00 0 -ATOM 38 H 1 1 1.260 -3.412 -4.856 0.00 0.00 0 -ATOM 39 H 1 1 1.168 -2.531 -6.133 0.00 0.00 0 -ATOM 40 O 1 1 -0.977 -1.281 -4.728 0.00 0.00 0 -ATOM 41 H 1 1 -0.130 -1.681 -5.001 0.00 0.00 0 -ATOM 42 H 1 1 -0.879 -1.102 -3.755 0.00 0.00 0 -ATOM 43 O 1 1 1.052 -2.836 -1.264 0.00 0.00 0 -ATOM 44 H 1 1 0.917 -3.812 -1.608 0.00 0.00 0 -ATOM 45 H 1 1 1.821 -2.519 -1.765 0.00 0.00 0 -ATOM 46 O 1 1 -0.951 -1.137 -2.057 0.00 0.00 0 -ATOM 47 H 1 1 -0.186 -1.652 -1.671 0.00 0.00 0 -ATOM 48 H 1 1 -0.916 -0.289 -1.656 0.00 0.00 0 -ATOM 49 O 1 1 3.261 -6.695 -5.389 0.00 0.00 0 -ATOM 50 H 1 1 2.427 -6.267 -5.142 0.00 0.00 0 -ATOM 51 H 1 1 3.304 -6.376 -6.389 0.00 0.00 0 -ATOM 52 O 1 1 5.505 -5.435 -4.586 0.00 0.00 0 -ATOM 53 H 1 1 4.772 -5.877 -4.880 0.00 0.00 0 -ATOM 54 H 1 1 5.353 -4.503 -4.935 0.00 0.00 0 -ATOM 55 O 1 1 3.161 -6.298 -1.418 0.00 0.00 0 -ATOM 56 H 1 1 3.236 -7.228 -1.674 0.00 0.00 0 -ATOM 57 H 1 1 3.386 -6.452 -0.460 0.00 0.00 0 -ATOM 58 O 1 1 5.621 -5.357 -2.050 0.00 0.00 0 -ATOM 59 H 1 1 5.460 -5.382 -3.053 0.00 0.00 0 -ATOM 60 H 1 1 4.748 -5.654 -1.803 0.00 0.00 0 -ATOM 61 O 1 1 5.546 -2.871 -5.301 0.00 0.00 0 -ATOM 62 H 1 1 6.481 -2.518 -4.853 0.00 0.00 0 -ATOM 63 H 1 1 5.009 -2.048 -5.149 0.00 0.00 0 -ATOM 64 O 1 1 3.733 -1.272 -4.517 0.00 0.00 0 -ATOM 65 H 1 1 2.908 -1.790 -4.998 0.00 0.00 0 -ATOM 66 H 1 1 3.743 -1.411 -3.506 0.00 0.00 0 -ATOM 67 O 1 1 5.757 -2.694 -1.269 0.00 0.00 0 -ATOM 68 H 1 1 5.808 -3.704 -1.395 0.00 0.00 0 -ATOM 69 H 1 1 5.799 -2.743 -0.233 0.00 0.00 0 -ATOM 70 O 1 1 3.449 -1.448 -1.718 0.00 0.00 0 -ATOM 71 H 1 1 4.270 -1.927 -1.657 0.00 0.00 0 -ATOM 72 H 1 1 3.532 -0.553 -1.271 0.00 0.00 0 -ATOM 73 O 1 1 -5.908 1.376 -5.509 0.00 0.00 0 -ATOM 74 H 1 1 -5.961 0.441 -5.380 0.00 0.00 0 -ATOM 75 H 1 1 -5.776 1.492 -6.487 0.00 0.00 0 -ATOM 76 O 1 1 -3.734 2.698 -4.600 0.00 0.00 0 -ATOM 77 H 1 1 -4.503 2.203 -4.823 0.00 0.00 0 -ATOM 78 H 1 1 -2.982 2.036 -4.923 0.00 0.00 0 -ATOM 79 O 1 1 -5.599 1.359 -1.426 0.00 0.00 0 -ATOM 80 H 1 1 -5.623 0.470 -1.820 0.00 0.00 0 -ATOM 81 H 1 1 -6.544 1.684 -1.477 0.00 0.00 0 -ATOM 82 O 1 1 -3.319 2.563 -1.987 0.00 0.00 0 -ATOM 83 H 1 1 -3.425 2.476 -2.933 0.00 0.00 0 -ATOM 84 H 1 1 -4.223 2.282 -1.623 0.00 0.00 0 -ATOM 85 O 1 1 -3.437 5.353 -5.106 0.00 0.00 0 -ATOM 86 H 1 1 -3.292 4.465 -4.778 0.00 0.00 0 -ATOM 87 H 1 1 -4.083 5.903 -4.808 0.00 0.00 0 -ATOM 88 O 1 1 -5.709 6.882 -4.405 0.00 0.00 0 -ATOM 89 H 1 1 -5.723 7.800 -4.461 0.00 0.00 0 -ATOM 90 H 1 1 -5.677 6.841 -3.454 0.00 0.00 0 -ATOM 91 O 1 1 -3.369 5.093 -1.334 0.00 0.00 0 -ATOM 92 H 1 1 -3.249 4.115 -1.628 0.00 0.00 0 -ATOM 93 H 1 1 -2.475 5.488 -1.506 0.00 0.00 0 -ATOM 94 O 1 1 -5.396 6.881 -1.781 0.00 0.00 0 -ATOM 95 H 1 1 -5.181 7.717 -1.548 0.00 0.00 0 -ATOM 96 H 1 1 -4.683 6.253 -1.462 0.00 0.00 0 -ATOM 97 O 1 1 -1.611 1.245 -5.403 0.00 0.00 0 -ATOM 98 H 1 1 -1.339 0.298 -5.155 0.00 0.00 0 -ATOM 99 H 1 1 -1.404 1.202 -6.398 0.00 0.00 0 -ATOM 100 O 1 1 1.009 2.175 -4.878 0.00 0.00 0 -ATOM 101 H 1 1 0.184 1.762 -5.085 0.00 0.00 0 -ATOM 102 H 1 1 0.935 3.113 -5.056 0.00 0.00 0 -ATOM 103 O 1 1 -1.069 1.568 -1.071 0.00 0.00 0 -ATOM 104 H 1 1 -1.910 1.925 -1.492 0.00 0.00 0 -ATOM 105 H 1 1 -0.338 1.771 -1.674 0.00 0.00 0 -ATOM 106 O 1 1 1.268 2.670 -2.178 0.00 0.00 0 -ATOM 107 H 1 1 1.249 2.598 -3.176 0.00 0.00 0 -ATOM 108 H 1 1 1.225 3.686 -1.893 0.00 0.00 0 -ATOM 109 O 1 1 1.122 4.981 -5.056 0.00 0.00 0 -ATOM 110 H 1 1 0.246 5.528 -5.038 0.00 0.00 0 -ATOM 111 H 1 1 1.870 5.524 -4.792 0.00 0.00 0 -ATOM 112 O 1 1 -0.955 6.620 -4.755 0.00 0.00 0 -ATOM 113 H 1 1 -0.909 7.575 -5.102 0.00 0.00 0 -ATOM 114 H 1 1 -1.846 6.325 -5.065 0.00 0.00 0 -ATOM 115 O 1 1 1.087 5.289 -1.508 0.00 0.00 0 -ATOM 116 H 1 1 0.313 5.887 -1.512 0.00 0.00 0 -ATOM 117 H 1 1 1.163 5.095 -0.584 0.00 0.00 0 -ATOM 118 O 1 1 -1.148 6.494 -1.882 0.00 0.00 0 -ATOM 119 H 1 1 -1.155 7.307 -1.557 0.00 0.00 0 -ATOM 120 H 1 1 -0.954 6.692 -2.832 0.00 0.00 0 -ATOM 121 O 1 1 3.512 1.276 -5.106 0.00 0.00 0 -ATOM 122 H 1 1 3.713 0.312 -4.883 0.00 0.00 0 -ATOM 123 H 1 1 2.704 1.479 -4.791 0.00 0.00 0 -ATOM 124 O 1 1 5.786 2.861 -4.356 0.00 0.00 0 -ATOM 125 H 1 1 6.484 2.369 -4.810 0.00 0.00 0 -ATOM 126 H 1 1 5.031 2.471 -4.806 0.00 0.00 0 -ATOM 127 O 1 1 3.649 1.167 -1.108 0.00 0.00 0 -ATOM 128 H 1 1 2.911 1.547 -1.458 0.00 0.00 0 -ATOM 129 H 1 1 4.359 1.712 -1.499 0.00 0.00 0 -ATOM 130 O 1 1 5.658 2.833 -1.857 0.00 0.00 0 -ATOM 131 H 1 1 5.659 2.897 -2.880 0.00 0.00 0 -ATOM 132 H 1 1 5.804 3.823 -1.730 0.00 0.00 0 -ATOM 133 O 1 1 5.980 5.474 -5.350 0.00 0.00 0 -ATOM 134 H 1 1 6.714 5.957 -4.975 0.00 0.00 0 -ATOM 135 H 1 1 6.328 4.605 -5.063 0.00 0.00 0 -ATOM 136 O 1 1 3.423 6.426 -4.766 0.00 0.00 0 -ATOM 137 H 1 1 3.260 7.401 -4.922 0.00 0.00 0 -ATOM 138 H 1 1 4.319 6.141 -5.026 0.00 0.00 0 -ATOM 139 O 1 1 5.774 5.918 -0.949 0.00 0.00 0 -ATOM 140 H 1 1 6.683 6.282 -1.169 0.00 0.00 0 -ATOM 141 H 1 1 5.139 6.499 -1.532 0.00 0.00 0 -ATOM 142 O 1 1 3.555 6.953 -1.976 0.00 0.00 0 -ATOM 143 H 1 1 2.875 6.296 -1.745 0.00 0.00 0 -ATOM 144 H 1 1 3.515 6.769 -2.977 0.00 0.00 0 -ATOM 145 O 1 1 -5.877 -6.701 0.713 0.00 0.00 0 -ATOM 146 H 1 1 -6.774 -6.313 1.101 0.00 0.00 0 -ATOM 147 H 1 1 -5.862 -7.631 1.262 0.00 0.00 0 -ATOM 148 O 1 1 -3.705 -5.150 1.761 0.00 0.00 0 -ATOM 149 H 1 1 -4.423 -5.408 1.184 0.00 0.00 0 -ATOM 150 H 1 1 -3.119 -5.888 1.673 0.00 0.00 0 -ATOM 151 O 1 1 -5.729 -6.598 5.452 0.00 0.00 0 -ATOM 152 H 1 1 -5.717 -6.242 6.378 0.00 0.00 0 -ATOM 153 H 1 1 -6.455 -6.000 5.008 0.00 0.00 0 -ATOM 154 O 1 1 -3.712 -4.806 4.410 0.00 0.00 0 -ATOM 155 H 1 1 -3.749 -4.994 3.488 0.00 0.00 0 -ATOM 156 H 1 1 -4.379 -5.418 4.754 0.00 0.00 0 -ATOM 157 O 1 1 -3.411 -2.729 1.299 0.00 0.00 0 -ATOM 158 H 1 1 -3.511 -3.748 1.559 0.00 0.00 0 -ATOM 159 H 1 1 -2.685 -2.313 1.788 0.00 0.00 0 -ATOM 160 O 1 1 -5.639 -1.434 1.764 0.00 0.00 0 -ATOM 161 H 1 1 -4.788 -1.920 1.525 0.00 0.00 0 -ATOM 162 H 1 1 -5.526 -0.547 1.331 0.00 0.00 0 -ATOM 163 O 1 1 -3.509 -2.374 5.132 0.00 0.00 0 -ATOM 164 H 1 1 -3.687 -3.331 5.059 0.00 0.00 0 -ATOM 165 H 1 1 -2.600 -2.226 4.906 0.00 0.00 0 -ATOM 166 O 1 1 -5.779 -1.056 4.373 0.00 0.00 0 -ATOM 167 H 1 1 -5.763 -1.183 3.440 0.00 0.00 0 -ATOM 168 H 1 1 -4.951 -1.520 4.543 0.00 0.00 0 -ATOM 169 O 1 1 -1.721 -6.919 1.960 0.00 0.00 0 -ATOM 170 H 1 1 -0.843 -6.600 2.091 0.00 0.00 0 -ATOM 171 H 1 1 -1.678 -7.868 2.055 0.00 0.00 0 -ATOM 172 O 1 1 1.045 -5.491 2.114 0.00 0.00 0 -ATOM 173 H 1 1 1.170 -5.489 3.168 0.00 0.00 0 -ATOM 174 H 1 1 1.844 -5.841 1.732 0.00 0.00 0 -ATOM 175 O 1 1 -1.406 -6.302 5.172 0.00 0.00 0 -ATOM 176 H 1 1 -2.279 -5.989 4.803 0.00 0.00 0 -ATOM 177 H 1 1 -1.412 -7.212 4.739 0.00 0.00 0 -ATOM 178 O 1 1 1.015 -5.246 4.704 0.00 0.00 0 -ATOM 179 H 1 1 0.189 -5.538 5.183 0.00 0.00 0 -ATOM 180 H 1 1 0.830 -4.298 4.989 0.00 0.00 0 -ATOM 181 O 1 1 1.079 -2.900 1.302 0.00 0.00 0 -ATOM 182 H 1 1 1.057 -3.066 0.450 0.00 0.00 0 -ATOM 183 H 1 1 0.840 -3.772 1.517 0.00 0.00 0 -ATOM 184 O 1 1 -1.128 -1.670 2.192 0.00 0.00 0 -ATOM 185 H 1 1 -0.433 -2.238 1.815 0.00 0.00 0 -ATOM 186 H 1 1 -0.845 -0.787 1.652 0.00 0.00 0 -ATOM 187 O 1 1 0.966 -2.669 5.417 0.00 0.00 0 -ATOM 188 H 1 1 0.201 -2.015 5.067 0.00 0.00 0 -ATOM 189 H 1 1 1.792 -2.156 5.180 0.00 0.00 0 -ATOM 190 O 1 1 -0.827 -1.087 4.629 0.00 0.00 0 -ATOM 191 H 1 1 -0.829 -1.126 3.661 0.00 0.00 0 -ATOM 192 H 1 1 -0.773 -0.195 4.867 0.00 0.00 0 -ATOM 193 O 1 1 3.383 -6.591 1.252 0.00 0.00 0 -ATOM 194 H 1 1 4.301 -6.283 1.531 0.00 0.00 0 -ATOM 195 H 1 1 3.557 -7.546 1.546 0.00 0.00 0 -ATOM 196 O 1 1 5.587 -5.512 1.939 0.00 0.00 0 -ATOM 197 H 1 1 5.570 -5.220 2.900 0.00 0.00 0 -ATOM 198 H 1 1 5.404 -4.660 1.592 0.00 0.00 0 -ATOM 199 O 1 1 3.412 -6.157 5.290 0.00 0.00 0 -ATOM 200 H 1 1 2.378 -5.917 5.128 0.00 0.00 0 -ATOM 201 H 1 1 3.394 -7.177 5.165 0.00 0.00 0 -ATOM 202 O 1 1 5.564 -5.037 4.452 0.00 0.00 0 -ATOM 203 H 1 1 4.694 -5.424 4.813 0.00 0.00 0 -ATOM 204 H 1 1 5.565 -4.257 4.947 0.00 0.00 0 -ATOM 205 O 1 1 5.632 -2.973 1.286 0.00 0.00 0 -ATOM 206 H 1 1 6.416 -2.508 1.696 0.00 0.00 0 -ATOM 207 H 1 1 4.890 -2.510 1.730 0.00 0.00 0 -ATOM 208 O 1 1 3.385 -1.766 1.998 0.00 0.00 0 -ATOM 209 H 1 1 2.533 -2.153 1.655 0.00 0.00 0 -ATOM 210 H 1 1 3.033 -1.492 2.885 0.00 0.00 0 -ATOM 211 O 1 1 5.486 -2.134 5.486 0.00 0.00 0 -ATOM 212 H 1 1 5.769 -2.424 6.348 0.00 0.00 0 -ATOM 213 H 1 1 6.301 -1.755 5.093 0.00 0.00 0 -ATOM 214 O 1 1 2.953 -1.103 4.687 0.00 0.00 0 -ATOM 215 H 1 1 3.902 -1.171 4.686 0.00 0.00 0 -ATOM 216 H 1 1 2.789 -0.164 4.869 0.00 0.00 0 -ATOM 217 O 1 1 -5.578 1.108 1.172 0.00 0.00 0 -ATOM 218 H 1 1 -5.686 1.226 0.192 0.00 0.00 0 -ATOM 219 H 1 1 -6.343 1.591 1.536 0.00 0.00 0 -ATOM 220 O 1 1 -3.330 2.365 2.013 0.00 0.00 0 -ATOM 221 H 1 1 -4.175 1.884 1.888 0.00 0.00 0 -ATOM 222 H 1 1 -2.612 1.779 1.684 0.00 0.00 0 -ATOM 223 O 1 1 -5.727 1.441 5.142 0.00 0.00 0 -ATOM 224 H 1 1 -5.790 0.489 4.823 0.00 0.00 0 -ATOM 225 H 1 1 -6.392 1.896 4.633 0.00 0.00 0 -ATOM 226 O 1 1 -3.304 2.617 4.624 0.00 0.00 0 -ATOM 227 H 1 1 -3.430 2.411 3.620 0.00 0.00 0 -ATOM 228 H 1 1 -4.212 2.471 4.987 0.00 0.00 0 -ATOM 229 O 1 1 -3.539 4.992 1.350 0.00 0.00 0 -ATOM 230 H 1 1 -3.511 4.875 0.376 0.00 0.00 0 -ATOM 231 H 1 1 -3.538 4.028 1.582 0.00 0.00 0 -ATOM 232 O 1 1 -5.707 6.568 1.839 0.00 0.00 0 -ATOM 233 H 1 1 -4.941 5.931 1.662 0.00 0.00 0 -ATOM 234 H 1 1 -5.549 6.517 2.833 0.00 0.00 0 -ATOM 235 O 1 1 -3.304 5.249 5.421 0.00 0.00 0 -ATOM 236 H 1 1 -3.411 5.119 6.458 0.00 0.00 0 -ATOM 237 H 1 1 -3.236 4.322 5.208 0.00 0.00 0 -ATOM 238 O 1 1 -5.437 6.602 4.409 0.00 0.00 0 -ATOM 239 H 1 1 -5.588 7.510 4.678 0.00 0.00 0 -ATOM 240 H 1 1 -4.837 6.150 4.974 0.00 0.00 0 -ATOM 241 O 1 1 -1.248 0.754 1.337 0.00 0.00 0 -ATOM 242 H 1 1 -1.006 1.076 0.284 0.00 0.00 0 -ATOM 243 H 1 1 -0.642 1.453 1.701 0.00 0.00 0 -ATOM 244 O 1 1 0.933 2.166 1.960 0.00 0.00 0 -ATOM 245 H 1 1 1.259 2.441 2.865 0.00 0.00 0 -ATOM 246 H 1 1 1.744 1.683 1.717 0.00 0.00 0 -ATOM 247 O 1 1 -0.777 1.398 5.313 0.00 0.00 0 -ATOM 248 H 1 1 -1.434 1.970 4.942 0.00 0.00 0 -ATOM 249 H 1 1 0.057 1.792 5.029 0.00 0.00 0 -ATOM 250 O 1 1 1.571 2.880 4.267 0.00 0.00 0 -ATOM 251 H 1 1 1.697 3.764 4.672 0.00 0.00 0 -ATOM 252 H 1 1 2.299 2.310 4.855 0.00 0.00 0 -ATOM 253 O 1 1 1.217 4.931 1.031 0.00 0.00 0 -ATOM 254 H 1 1 1.333 4.092 1.477 0.00 0.00 0 -ATOM 255 H 1 1 0.458 5.205 1.429 0.00 0.00 0 -ATOM 256 O 1 1 -1.056 6.081 2.069 0.00 0.00 0 -ATOM 257 H 1 1 -1.875 5.610 1.918 0.00 0.00 0 -ATOM 258 H 1 1 -0.844 6.197 3.046 0.00 0.00 0 -ATOM 259 O 1 1 1.530 5.184 5.526 0.00 0.00 0 -ATOM 260 H 1 1 1.632 4.994 6.402 0.00 0.00 0 -ATOM 261 H 1 1 2.158 6.011 5.445 0.00 0.00 0 -ATOM 262 O 1 1 -1.052 6.461 4.593 0.00 0.00 0 -ATOM 263 H 1 1 -1.797 6.027 4.969 0.00 0.00 0 -ATOM 264 H 1 1 -0.202 6.027 4.865 0.00 0.00 0 -ATOM 265 O 1 1 3.305 0.909 1.351 0.00 0.00 0 -ATOM 266 H 1 1 3.456 1.062 0.367 0.00 0.00 0 -ATOM 267 H 1 1 3.403 -0.129 1.303 0.00 0.00 0 -ATOM 268 O 1 1 5.607 2.609 1.732 0.00 0.00 0 -ATOM 269 H 1 1 4.798 2.149 1.587 0.00 0.00 0 -ATOM 270 H 1 1 5.327 3.550 1.552 0.00 0.00 0 -ATOM 271 O 1 1 3.291 1.744 5.557 0.00 0.00 0 -ATOM 272 H 1 1 3.398 1.608 6.622 0.00 0.00 0 -ATOM 273 H 1 1 4.234 1.947 5.221 0.00 0.00 0 -ATOM 274 O 1 1 5.548 2.600 4.432 0.00 0.00 0 -ATOM 275 H 1 1 5.461 2.744 3.476 0.00 0.00 0 -ATOM 276 H 1 1 5.768 3.515 4.775 0.00 0.00 0 -ATOM 277 O 1 1 5.345 5.173 1.384 0.00 0.00 0 -ATOM 278 H 1 1 5.446 5.494 0.438 0.00 0.00 0 -ATOM 279 H 1 1 6.266 5.339 1.726 0.00 0.00 0 -ATOM 280 O 1 1 3.326 6.474 2.250 0.00 0.00 0 -ATOM 281 H 1 1 2.577 6.170 1.715 0.00 0.00 0 -ATOM 282 H 1 1 4.192 5.977 1.761 0.00 0.00 0 -ATOM 283 O 1 1 5.955 5.033 5.182 0.00 0.00 0 -ATOM 284 H 1 1 5.882 5.358 6.135 0.00 0.00 0 -ATOM 285 H 1 1 6.646 5.603 4.891 0.00 0.00 0 -ATOM 286 O 1 1 3.602 6.961 4.703 0.00 0.00 0 -ATOM 287 H 1 1 3.380 6.957 3.746 0.00 0.00 0 -ATOM 288 H 1 1 4.252 6.326 4.878 0.00 0.00 0 -END -TITLE Step: 180 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.081 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.497 -6.303 -4.984 0.00 0.00 0 -ATOM 2 H 1 1 -4.754 -5.805 -4.570 0.00 0.00 0 -ATOM 3 H 1 1 -6.369 -5.911 -4.815 0.00 0.00 0 -ATOM 4 O 1 1 -3.275 -4.881 -4.467 0.00 0.00 0 -ATOM 5 H 1 1 -3.011 -4.724 -3.484 0.00 0.00 0 -ATOM 6 H 1 1 -3.245 -3.925 -4.777 0.00 0.00 0 -ATOM 7 O 1 1 -5.382 -5.957 -1.562 0.00 0.00 0 -ATOM 8 H 1 1 -6.387 -5.664 -1.928 0.00 0.00 0 -ATOM 9 H 1 1 -5.673 -6.292 -0.557 0.00 0.00 0 -ATOM 10 O 1 1 -2.862 -5.205 -1.930 0.00 0.00 0 -ATOM 11 H 1 1 -3.741 -5.495 -1.556 0.00 0.00 0 -ATOM 12 H 1 1 -2.913 -4.211 -1.714 0.00 0.00 0 -ATOM 13 O 1 1 -3.318 -2.370 -5.221 0.00 0.00 0 -ATOM 14 H 1 1 -2.397 -1.962 -5.097 0.00 0.00 0 -ATOM 15 H 1 1 -3.361 -2.506 -6.206 0.00 0.00 0 -ATOM 16 O 1 1 -5.770 -1.799 -4.543 0.00 0.00 0 -ATOM 17 H 1 1 -4.749 -2.153 -4.737 0.00 0.00 0 -ATOM 18 H 1 1 -5.761 -1.586 -3.589 0.00 0.00 0 -ATOM 19 O 1 1 -3.173 -2.688 -1.331 0.00 0.00 0 -ATOM 20 H 1 1 -2.559 -2.008 -1.630 0.00 0.00 0 -ATOM 21 H 1 1 -3.201 -2.489 -0.354 0.00 0.00 0 -ATOM 22 O 1 1 -5.461 -1.443 -2.004 0.00 0.00 0 -ATOM 23 H 1 1 -4.634 -1.902 -1.719 0.00 0.00 0 -ATOM 24 H 1 1 -6.173 -2.015 -1.707 0.00 0.00 0 -ATOM 25 O 1 1 -1.383 -6.385 -5.271 0.00 0.00 0 -ATOM 26 H 1 1 -2.181 -5.803 -4.950 0.00 0.00 0 -ATOM 27 H 1 1 -1.540 -6.318 -6.236 0.00 0.00 0 -ATOM 28 O 1 1 1.067 -5.354 -4.746 0.00 0.00 0 -ATOM 29 H 1 1 0.186 -5.628 -4.898 0.00 0.00 0 -ATOM 30 H 1 1 0.943 -5.367 -3.739 0.00 0.00 0 -ATOM 31 O 1 1 -0.945 -6.634 -1.171 0.00 0.00 0 -ATOM 32 H 1 1 -1.758 -6.086 -1.403 0.00 0.00 0 -ATOM 33 H 1 1 -0.991 -6.673 -0.258 0.00 0.00 0 -ATOM 34 O 1 1 0.914 -5.225 -2.188 0.00 0.00 0 -ATOM 35 H 1 1 0.233 -5.891 -1.879 0.00 0.00 0 -ATOM 36 H 1 1 1.783 -5.692 -2.018 0.00 0.00 0 -ATOM 37 O 1 1 1.500 -2.470 -5.136 0.00 0.00 0 -ATOM 38 H 1 1 1.299 -3.383 -4.861 0.00 0.00 0 -ATOM 39 H 1 1 1.128 -2.522 -5.994 0.00 0.00 0 -ATOM 40 O 1 1 -0.983 -1.269 -4.711 0.00 0.00 0 -ATOM 41 H 1 1 -0.184 -1.647 -4.947 0.00 0.00 0 -ATOM 42 H 1 1 -0.902 -1.126 -3.752 0.00 0.00 0 -ATOM 43 O 1 1 1.060 -2.857 -1.266 0.00 0.00 0 -ATOM 44 H 1 1 0.911 -3.737 -1.581 0.00 0.00 0 -ATOM 45 H 1 1 1.780 -2.412 -1.785 0.00 0.00 0 -ATOM 46 O 1 1 -0.945 -1.146 -2.042 0.00 0.00 0 -ATOM 47 H 1 1 -0.053 -1.735 -1.649 0.00 0.00 0 -ATOM 48 H 1 1 -0.873 -0.286 -1.680 0.00 0.00 0 -ATOM 49 O 1 1 3.256 -6.678 -5.350 0.00 0.00 0 -ATOM 50 H 1 1 2.433 -6.124 -5.099 0.00 0.00 0 -ATOM 51 H 1 1 3.355 -6.354 -6.273 0.00 0.00 0 -ATOM 52 O 1 1 5.514 -5.410 -4.562 0.00 0.00 0 -ATOM 53 H 1 1 4.612 -5.900 -4.886 0.00 0.00 0 -ATOM 54 H 1 1 5.426 -4.519 -4.903 0.00 0.00 0 -ATOM 55 O 1 1 3.162 -6.301 -1.434 0.00 0.00 0 -ATOM 56 H 1 1 3.232 -7.293 -1.636 0.00 0.00 0 -ATOM 57 H 1 1 3.363 -6.354 -0.490 0.00 0.00 0 -ATOM 58 O 1 1 5.641 -5.356 -2.024 0.00 0.00 0 -ATOM 59 H 1 1 5.539 -5.447 -2.950 0.00 0.00 0 -ATOM 60 H 1 1 4.708 -5.694 -1.867 0.00 0.00 0 -ATOM 61 O 1 1 5.551 -2.888 -5.265 0.00 0.00 0 -ATOM 62 H 1 1 6.356 -2.489 -4.933 0.00 0.00 0 -ATOM 63 H 1 1 5.015 -2.027 -5.151 0.00 0.00 0 -ATOM 64 O 1 1 3.711 -1.278 -4.510 0.00 0.00 0 -ATOM 65 H 1 1 3.006 -1.754 -4.866 0.00 0.00 0 -ATOM 66 H 1 1 3.679 -1.365 -3.535 0.00 0.00 0 -ATOM 67 O 1 1 5.767 -2.707 -1.268 0.00 0.00 0 -ATOM 68 H 1 1 5.792 -3.733 -1.339 0.00 0.00 0 -ATOM 69 H 1 1 5.707 -2.676 -0.256 0.00 0.00 0 -ATOM 70 O 1 1 3.461 -1.461 -1.699 0.00 0.00 0 -ATOM 71 H 1 1 4.268 -1.855 -1.433 0.00 0.00 0 -ATOM 72 H 1 1 3.559 -0.520 -1.384 0.00 0.00 0 -ATOM 73 O 1 1 -5.908 1.392 -5.475 0.00 0.00 0 -ATOM 74 H 1 1 -6.046 0.420 -5.389 0.00 0.00 0 -ATOM 75 H 1 1 -5.816 1.441 -6.465 0.00 0.00 0 -ATOM 76 O 1 1 -3.730 2.698 -4.589 0.00 0.00 0 -ATOM 77 H 1 1 -4.539 2.246 -4.847 0.00 0.00 0 -ATOM 78 H 1 1 -3.019 2.080 -4.860 0.00 0.00 0 -ATOM 79 O 1 1 -5.604 1.375 -1.409 0.00 0.00 0 -ATOM 80 H 1 1 -5.618 0.505 -1.823 0.00 0.00 0 -ATOM 81 H 1 1 -6.544 1.703 -1.544 0.00 0.00 0 -ATOM 82 O 1 1 -3.310 2.567 -1.942 0.00 0.00 0 -ATOM 83 H 1 1 -3.429 2.388 -2.910 0.00 0.00 0 -ATOM 84 H 1 1 -4.231 2.246 -1.730 0.00 0.00 0 -ATOM 85 O 1 1 -3.421 5.363 -5.082 0.00 0.00 0 -ATOM 86 H 1 1 -3.319 4.309 -4.719 0.00 0.00 0 -ATOM 87 H 1 1 -4.144 5.914 -4.709 0.00 0.00 0 -ATOM 88 O 1 1 -5.698 6.859 -4.393 0.00 0.00 0 -ATOM 89 H 1 1 -5.742 7.864 -4.572 0.00 0.00 0 -ATOM 90 H 1 1 -5.648 6.861 -3.436 0.00 0.00 0 -ATOM 91 O 1 1 -3.364 5.102 -1.331 0.00 0.00 0 -ATOM 92 H 1 1 -3.236 4.157 -1.520 0.00 0.00 0 -ATOM 93 H 1 1 -2.549 5.520 -1.473 0.00 0.00 0 -ATOM 94 O 1 1 -5.394 6.865 -1.781 0.00 0.00 0 -ATOM 95 H 1 1 -5.154 7.789 -1.586 0.00 0.00 0 -ATOM 96 H 1 1 -4.614 6.261 -1.420 0.00 0.00 0 -ATOM 97 O 1 1 -1.626 1.249 -5.353 0.00 0.00 0 -ATOM 98 H 1 1 -1.440 0.333 -5.094 0.00 0.00 0 -ATOM 99 H 1 1 -1.463 1.259 -6.377 0.00 0.00 0 -ATOM 100 O 1 1 1.020 2.177 -4.864 0.00 0.00 0 -ATOM 101 H 1 1 0.073 1.805 -5.091 0.00 0.00 0 -ATOM 102 H 1 1 0.922 3.131 -5.062 0.00 0.00 0 -ATOM 103 O 1 1 -1.058 1.558 -1.063 0.00 0.00 0 -ATOM 104 H 1 1 -1.867 1.890 -1.540 0.00 0.00 0 -ATOM 105 H 1 1 -0.341 1.842 -1.653 0.00 0.00 0 -ATOM 106 O 1 1 1.283 2.669 -2.157 0.00 0.00 0 -ATOM 107 H 1 1 1.190 2.603 -3.136 0.00 0.00 0 -ATOM 108 H 1 1 1.223 3.664 -1.908 0.00 0.00 0 -ATOM 109 O 1 1 1.092 4.988 -4.998 0.00 0.00 0 -ATOM 110 H 1 1 0.328 5.534 -4.933 0.00 0.00 0 -ATOM 111 H 1 1 1.852 5.545 -4.725 0.00 0.00 0 -ATOM 112 O 1 1 -0.945 6.622 -4.726 0.00 0.00 0 -ATOM 113 H 1 1 -0.930 7.492 -4.980 0.00 0.00 0 -ATOM 114 H 1 1 -1.745 6.285 -5.043 0.00 0.00 0 -ATOM 115 O 1 1 1.096 5.254 -1.531 0.00 0.00 0 -ATOM 116 H 1 1 0.318 5.870 -1.536 0.00 0.00 0 -ATOM 117 H 1 1 1.146 5.091 -0.530 0.00 0.00 0 -ATOM 118 O 1 1 -1.135 6.485 -1.860 0.00 0.00 0 -ATOM 119 H 1 1 -1.172 7.436 -1.585 0.00 0.00 0 -ATOM 120 H 1 1 -0.880 6.675 -2.791 0.00 0.00 0 -ATOM 121 O 1 1 3.529 1.274 -5.077 0.00 0.00 0 -ATOM 122 H 1 1 3.611 0.346 -4.897 0.00 0.00 0 -ATOM 123 H 1 1 2.619 1.436 -4.749 0.00 0.00 0 -ATOM 124 O 1 1 5.784 2.858 -4.356 0.00 0.00 0 -ATOM 125 H 1 1 6.424 2.332 -4.856 0.00 0.00 0 -ATOM 126 H 1 1 5.031 2.487 -4.808 0.00 0.00 0 -ATOM 127 O 1 1 3.661 1.164 -1.114 0.00 0.00 0 -ATOM 128 H 1 1 2.812 1.477 -1.476 0.00 0.00 0 -ATOM 129 H 1 1 4.324 1.712 -1.425 0.00 0.00 0 -ATOM 130 O 1 1 5.632 2.833 -1.828 0.00 0.00 0 -ATOM 131 H 1 1 5.701 2.790 -2.857 0.00 0.00 0 -ATOM 132 H 1 1 5.767 3.760 -1.694 0.00 0.00 0 -ATOM 133 O 1 1 5.971 5.479 -5.319 0.00 0.00 0 -ATOM 134 H 1 1 6.759 5.998 -4.987 0.00 0.00 0 -ATOM 135 H 1 1 6.393 4.642 -5.020 0.00 0.00 0 -ATOM 136 O 1 1 3.412 6.427 -4.747 0.00 0.00 0 -ATOM 137 H 1 1 3.400 7.385 -4.901 0.00 0.00 0 -ATOM 138 H 1 1 4.369 6.191 -5.053 0.00 0.00 0 -ATOM 139 O 1 1 5.793 5.934 -0.960 0.00 0.00 0 -ATOM 140 H 1 1 6.672 6.273 -1.203 0.00 0.00 0 -ATOM 141 H 1 1 5.181 6.445 -1.436 0.00 0.00 0 -ATOM 142 O 1 1 3.546 6.929 -1.966 0.00 0.00 0 -ATOM 143 H 1 1 2.914 6.322 -1.645 0.00 0.00 0 -ATOM 144 H 1 1 3.531 6.712 -2.988 0.00 0.00 0 -ATOM 145 O 1 1 -5.886 -6.721 0.716 0.00 0.00 0 -ATOM 146 H 1 1 -6.675 -6.285 1.076 0.00 0.00 0 -ATOM 147 H 1 1 -5.808 -7.624 1.249 0.00 0.00 0 -ATOM 148 O 1 1 -3.714 -5.148 1.758 0.00 0.00 0 -ATOM 149 H 1 1 -4.381 -5.456 1.183 0.00 0.00 0 -ATOM 150 H 1 1 -3.109 -5.846 1.615 0.00 0.00 0 -ATOM 151 O 1 1 -5.740 -6.612 5.419 0.00 0.00 0 -ATOM 152 H 1 1 -5.695 -6.223 6.275 0.00 0.00 0 -ATOM 153 H 1 1 -6.398 -5.968 4.935 0.00 0.00 0 -ATOM 154 O 1 1 -3.701 -4.820 4.379 0.00 0.00 0 -ATOM 155 H 1 1 -3.703 -5.039 3.400 0.00 0.00 0 -ATOM 156 H 1 1 -4.341 -5.433 4.715 0.00 0.00 0 -ATOM 157 O 1 1 -3.417 -2.736 1.303 0.00 0.00 0 -ATOM 158 H 1 1 -3.430 -3.598 1.601 0.00 0.00 0 -ATOM 159 H 1 1 -2.741 -2.344 1.836 0.00 0.00 0 -ATOM 160 O 1 1 -5.627 -1.433 1.736 0.00 0.00 0 -ATOM 161 H 1 1 -4.787 -1.866 1.519 0.00 0.00 0 -ATOM 162 H 1 1 -5.509 -0.564 1.289 0.00 0.00 0 -ATOM 163 O 1 1 -3.510 -2.372 5.109 0.00 0.00 0 -ATOM 164 H 1 1 -3.722 -3.359 4.944 0.00 0.00 0 -ATOM 165 H 1 1 -2.602 -2.208 4.858 0.00 0.00 0 -ATOM 166 O 1 1 -5.776 -1.062 4.371 0.00 0.00 0 -ATOM 167 H 1 1 -5.757 -1.131 3.355 0.00 0.00 0 -ATOM 168 H 1 1 -4.990 -1.517 4.488 0.00 0.00 0 -ATOM 169 O 1 1 -1.703 -6.907 1.962 0.00 0.00 0 -ATOM 170 H 1 1 -0.777 -6.612 2.116 0.00 0.00 0 -ATOM 171 H 1 1 -1.712 -7.879 2.116 0.00 0.00 0 -ATOM 172 O 1 1 1.024 -5.490 2.072 0.00 0.00 0 -ATOM 173 H 1 1 1.161 -5.483 3.029 0.00 0.00 0 -ATOM 174 H 1 1 1.899 -5.805 1.764 0.00 0.00 0 -ATOM 175 O 1 1 -1.403 -6.286 5.153 0.00 0.00 0 -ATOM 176 H 1 1 -2.234 -5.942 4.777 0.00 0.00 0 -ATOM 177 H 1 1 -1.452 -7.183 4.816 0.00 0.00 0 -ATOM 178 O 1 1 1.025 -5.240 4.697 0.00 0.00 0 -ATOM 179 H 1 1 0.192 -5.527 5.149 0.00 0.00 0 -ATOM 180 H 1 1 0.890 -4.358 5.029 0.00 0.00 0 -ATOM 181 O 1 1 1.075 -2.895 1.307 0.00 0.00 0 -ATOM 182 H 1 1 1.074 -3.127 0.289 0.00 0.00 0 -ATOM 183 H 1 1 0.926 -3.849 1.509 0.00 0.00 0 -ATOM 184 O 1 1 -1.111 -1.657 2.171 0.00 0.00 0 -ATOM 185 H 1 1 -0.458 -2.398 1.787 0.00 0.00 0 -ATOM 186 H 1 1 -0.921 -0.809 1.673 0.00 0.00 0 -ATOM 187 O 1 1 0.970 -2.692 5.370 0.00 0.00 0 -ATOM 188 H 1 1 0.186 -2.115 5.033 0.00 0.00 0 -ATOM 189 H 1 1 1.902 -2.159 5.136 0.00 0.00 0 -ATOM 190 O 1 1 -0.846 -1.080 4.598 0.00 0.00 0 -ATOM 191 H 1 1 -0.824 -1.124 3.672 0.00 0.00 0 -ATOM 192 H 1 1 -0.816 0.003 4.819 0.00 0.00 0 -ATOM 193 O 1 1 3.384 -6.578 1.260 0.00 0.00 0 -ATOM 194 H 1 1 4.243 -6.290 1.599 0.00 0.00 0 -ATOM 195 H 1 1 3.500 -7.556 1.564 0.00 0.00 0 -ATOM 196 O 1 1 5.598 -5.524 1.931 0.00 0.00 0 -ATOM 197 H 1 1 5.570 -5.165 2.858 0.00 0.00 0 -ATOM 198 H 1 1 5.411 -4.594 1.521 0.00 0.00 0 -ATOM 199 O 1 1 3.409 -6.164 5.248 0.00 0.00 0 -ATOM 200 H 1 1 2.510 -5.899 5.191 0.00 0.00 0 -ATOM 201 H 1 1 3.398 -7.198 5.164 0.00 0.00 0 -ATOM 202 O 1 1 5.553 -5.045 4.426 0.00 0.00 0 -ATOM 203 H 1 1 4.736 -5.475 4.897 0.00 0.00 0 -ATOM 204 H 1 1 5.519 -4.146 4.910 0.00 0.00 0 -ATOM 205 O 1 1 5.644 -2.993 1.288 0.00 0.00 0 -ATOM 206 H 1 1 6.407 -2.426 1.726 0.00 0.00 0 -ATOM 207 H 1 1 4.963 -2.452 1.732 0.00 0.00 0 -ATOM 208 O 1 1 3.373 -1.745 1.975 0.00 0.00 0 -ATOM 209 H 1 1 2.579 -2.264 1.752 0.00 0.00 0 -ATOM 210 H 1 1 2.966 -1.525 2.835 0.00 0.00 0 -ATOM 211 O 1 1 5.477 -2.135 5.431 0.00 0.00 0 -ATOM 212 H 1 1 5.789 -2.464 6.341 0.00 0.00 0 -ATOM 213 H 1 1 6.264 -1.786 5.042 0.00 0.00 0 -ATOM 214 O 1 1 2.952 -1.109 4.675 0.00 0.00 0 -ATOM 215 H 1 1 3.881 -1.229 4.764 0.00 0.00 0 -ATOM 216 H 1 1 2.798 -0.171 4.833 0.00 0.00 0 -ATOM 217 O 1 1 -5.575 1.118 1.159 0.00 0.00 0 -ATOM 218 H 1 1 -5.633 1.257 0.213 0.00 0.00 0 -ATOM 219 H 1 1 -6.340 1.593 1.584 0.00 0.00 0 -ATOM 220 O 1 1 -3.339 2.366 2.006 0.00 0.00 0 -ATOM 221 H 1 1 -4.125 1.863 1.860 0.00 0.00 0 -ATOM 222 H 1 1 -2.681 1.745 1.598 0.00 0.00 0 -ATOM 223 O 1 1 -5.719 1.437 5.114 0.00 0.00 0 -ATOM 224 H 1 1 -5.829 0.499 4.759 0.00 0.00 0 -ATOM 225 H 1 1 -6.468 1.942 4.530 0.00 0.00 0 -ATOM 226 O 1 1 -3.324 2.630 4.589 0.00 0.00 0 -ATOM 227 H 1 1 -3.431 2.398 3.654 0.00 0.00 0 -ATOM 228 H 1 1 -4.303 2.430 4.960 0.00 0.00 0 -ATOM 229 O 1 1 -3.550 4.985 1.369 0.00 0.00 0 -ATOM 230 H 1 1 -3.525 4.896 0.401 0.00 0.00 0 -ATOM 231 H 1 1 -3.557 4.070 1.597 0.00 0.00 0 -ATOM 232 O 1 1 -5.709 6.559 1.820 0.00 0.00 0 -ATOM 233 H 1 1 -4.953 5.997 1.675 0.00 0.00 0 -ATOM 234 H 1 1 -5.481 6.549 2.821 0.00 0.00 0 -ATOM 235 O 1 1 -3.300 5.238 5.403 0.00 0.00 0 -ATOM 236 H 1 1 -3.294 5.098 6.510 0.00 0.00 0 -ATOM 237 H 1 1 -3.229 4.376 5.201 0.00 0.00 0 -ATOM 238 O 1 1 -5.446 6.601 4.380 0.00 0.00 0 -ATOM 239 H 1 1 -5.635 7.540 4.786 0.00 0.00 0 -ATOM 240 H 1 1 -4.709 6.190 4.993 0.00 0.00 0 -ATOM 241 O 1 1 -1.254 0.751 1.332 0.00 0.00 0 -ATOM 242 H 1 1 -1.104 1.102 0.322 0.00 0.00 0 -ATOM 243 H 1 1 -0.520 1.461 1.710 0.00 0.00 0 -ATOM 244 O 1 1 0.919 2.175 1.941 0.00 0.00 0 -ATOM 245 H 1 1 1.257 2.442 2.903 0.00 0.00 0 -ATOM 246 H 1 1 1.802 1.656 1.649 0.00 0.00 0 -ATOM 247 O 1 1 -0.776 1.393 5.252 0.00 0.00 0 -ATOM 248 H 1 1 -1.440 1.958 4.906 0.00 0.00 0 -ATOM 249 H 1 1 0.002 1.959 5.022 0.00 0.00 0 -ATOM 250 O 1 1 1.558 2.879 4.249 0.00 0.00 0 -ATOM 251 H 1 1 1.769 3.757 4.591 0.00 0.00 0 -ATOM 252 H 1 1 2.380 2.377 4.798 0.00 0.00 0 -ATOM 253 O 1 1 1.233 4.936 1.021 0.00 0.00 0 -ATOM 254 H 1 1 1.274 4.067 1.474 0.00 0.00 0 -ATOM 255 H 1 1 0.389 5.188 1.500 0.00 0.00 0 -ATOM 256 O 1 1 -1.057 6.077 2.052 0.00 0.00 0 -ATOM 257 H 1 1 -1.916 5.595 1.972 0.00 0.00 0 -ATOM 258 H 1 1 -0.993 6.222 2.978 0.00 0.00 0 -ATOM 259 O 1 1 1.529 5.190 5.488 0.00 0.00 0 -ATOM 260 H 1 1 1.588 4.866 6.387 0.00 0.00 0 -ATOM 261 H 1 1 2.141 6.004 5.360 0.00 0.00 0 -ATOM 262 O 1 1 -1.063 6.457 4.575 0.00 0.00 0 -ATOM 263 H 1 1 -1.771 6.010 5.026 0.00 0.00 0 -ATOM 264 H 1 1 -0.184 6.087 4.826 0.00 0.00 0 -ATOM 265 O 1 1 3.296 0.923 1.357 0.00 0.00 0 -ATOM 266 H 1 1 3.446 1.079 0.419 0.00 0.00 0 -ATOM 267 H 1 1 3.399 -0.116 1.349 0.00 0.00 0 -ATOM 268 O 1 1 5.613 2.626 1.728 0.00 0.00 0 -ATOM 269 H 1 1 4.793 2.146 1.585 0.00 0.00 0 -ATOM 270 H 1 1 5.327 3.474 1.446 0.00 0.00 0 -ATOM 271 O 1 1 3.295 1.738 5.521 0.00 0.00 0 -ATOM 272 H 1 1 3.505 1.543 6.502 0.00 0.00 0 -ATOM 273 H 1 1 4.251 1.914 5.180 0.00 0.00 0 -ATOM 274 O 1 1 5.543 2.594 4.424 0.00 0.00 0 -ATOM 275 H 1 1 5.488 2.765 3.501 0.00 0.00 0 -ATOM 276 H 1 1 5.851 3.523 4.692 0.00 0.00 0 -ATOM 277 O 1 1 5.327 5.163 1.393 0.00 0.00 0 -ATOM 278 H 1 1 5.481 5.376 0.423 0.00 0.00 0 -ATOM 279 H 1 1 6.222 5.302 1.753 0.00 0.00 0 -ATOM 280 O 1 1 3.334 6.481 2.223 0.00 0.00 0 -ATOM 281 H 1 1 2.625 6.020 1.579 0.00 0.00 0 -ATOM 282 H 1 1 4.061 5.948 1.801 0.00 0.00 0 -ATOM 283 O 1 1 5.941 5.065 5.151 0.00 0.00 0 -ATOM 284 H 1 1 5.932 5.327 6.065 0.00 0.00 0 -ATOM 285 H 1 1 6.671 5.682 4.824 0.00 0.00 0 -ATOM 286 O 1 1 3.589 6.969 4.664 0.00 0.00 0 -ATOM 287 H 1 1 3.395 6.830 3.690 0.00 0.00 0 -ATOM 288 H 1 1 4.275 6.258 4.803 0.00 0.00 0 -END -TITLE Step: 190 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.017 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.498 -6.319 -4.972 0.00 0.00 0 -ATOM 2 H 1 1 -4.777 -5.747 -4.620 0.00 0.00 0 -ATOM 3 H 1 1 -6.419 -5.877 -4.763 0.00 0.00 0 -ATOM 4 O 1 1 -3.259 -4.875 -4.456 0.00 0.00 0 -ATOM 5 H 1 1 -3.031 -4.756 -3.464 0.00 0.00 0 -ATOM 6 H 1 1 -3.300 -3.937 -4.785 0.00 0.00 0 -ATOM 7 O 1 1 -5.376 -5.963 -1.555 0.00 0.00 0 -ATOM 8 H 1 1 -6.392 -5.661 -1.959 0.00 0.00 0 -ATOM 9 H 1 1 -5.669 -6.165 -0.596 0.00 0.00 0 -ATOM 10 O 1 1 -2.867 -5.211 -1.914 0.00 0.00 0 -ATOM 11 H 1 1 -3.737 -5.518 -1.495 0.00 0.00 0 -ATOM 12 H 1 1 -3.007 -4.252 -1.681 0.00 0.00 0 -ATOM 13 O 1 1 -3.327 -2.351 -5.176 0.00 0.00 0 -ATOM 14 H 1 1 -2.435 -1.976 -5.066 0.00 0.00 0 -ATOM 15 H 1 1 -3.343 -2.390 -6.216 0.00 0.00 0 -ATOM 16 O 1 1 -5.765 -1.790 -4.561 0.00 0.00 0 -ATOM 17 H 1 1 -4.756 -2.066 -4.705 0.00 0.00 0 -ATOM 18 H 1 1 -5.743 -1.482 -3.449 0.00 0.00 0 -ATOM 19 O 1 1 -3.193 -2.688 -1.321 0.00 0.00 0 -ATOM 20 H 1 1 -2.516 -2.039 -1.599 0.00 0.00 0 -ATOM 21 H 1 1 -3.167 -2.471 -0.340 0.00 0.00 0 -ATOM 22 O 1 1 -5.462 -1.432 -1.992 0.00 0.00 0 -ATOM 23 H 1 1 -4.706 -1.943 -1.694 0.00 0.00 0 -ATOM 24 H 1 1 -6.217 -2.054 -1.753 0.00 0.00 0 -ATOM 25 O 1 1 -1.378 -6.398 -5.238 0.00 0.00 0 -ATOM 26 H 1 1 -2.186 -5.857 -4.943 0.00 0.00 0 -ATOM 27 H 1 1 -1.517 -6.249 -6.268 0.00 0.00 0 -ATOM 28 O 1 1 1.067 -5.345 -4.728 0.00 0.00 0 -ATOM 29 H 1 1 0.116 -5.658 -4.877 0.00 0.00 0 -ATOM 30 H 1 1 0.885 -5.387 -3.757 0.00 0.00 0 -ATOM 31 O 1 1 -0.956 -6.618 -1.171 0.00 0.00 0 -ATOM 32 H 1 1 -1.750 -6.086 -1.393 0.00 0.00 0 -ATOM 33 H 1 1 -0.981 -6.652 -0.242 0.00 0.00 0 -ATOM 34 O 1 1 0.940 -5.241 -2.157 0.00 0.00 0 -ATOM 35 H 1 1 0.262 -5.842 -1.921 0.00 0.00 0 -ATOM 36 H 1 1 1.806 -5.599 -1.959 0.00 0.00 0 -ATOM 37 O 1 1 1.507 -2.467 -5.079 0.00 0.00 0 -ATOM 38 H 1 1 1.366 -3.355 -4.882 0.00 0.00 0 -ATOM 39 H 1 1 1.104 -2.522 -5.986 0.00 0.00 0 -ATOM 40 O 1 1 -0.997 -1.254 -4.699 0.00 0.00 0 -ATOM 41 H 1 1 -0.116 -1.653 -4.901 0.00 0.00 0 -ATOM 42 H 1 1 -0.919 -1.181 -3.723 0.00 0.00 0 -ATOM 43 O 1 1 1.068 -2.867 -1.266 0.00 0.00 0 -ATOM 44 H 1 1 0.934 -3.764 -1.627 0.00 0.00 0 -ATOM 45 H 1 1 1.746 -2.367 -1.776 0.00 0.00 0 -ATOM 46 O 1 1 -0.929 -1.167 -2.030 0.00 0.00 0 -ATOM 47 H 1 1 -0.094 -1.723 -1.681 0.00 0.00 0 -ATOM 48 H 1 1 -0.818 -0.211 -1.652 0.00 0.00 0 -ATOM 49 O 1 1 3.251 -6.659 -5.311 0.00 0.00 0 -ATOM 50 H 1 1 2.467 -6.015 -5.068 0.00 0.00 0 -ATOM 51 H 1 1 3.397 -6.344 -6.187 0.00 0.00 0 -ATOM 52 O 1 1 5.516 -5.399 -4.546 0.00 0.00 0 -ATOM 53 H 1 1 4.561 -5.860 -4.867 0.00 0.00 0 -ATOM 54 H 1 1 5.487 -4.462 -4.893 0.00 0.00 0 -ATOM 55 O 1 1 3.164 -6.301 -1.454 0.00 0.00 0 -ATOM 56 H 1 1 3.254 -7.337 -1.595 0.00 0.00 0 -ATOM 57 H 1 1 3.326 -6.258 -0.482 0.00 0.00 0 -ATOM 58 O 1 1 5.656 -5.355 -1.992 0.00 0.00 0 -ATOM 59 H 1 1 5.634 -5.510 -2.979 0.00 0.00 0 -ATOM 60 H 1 1 4.706 -5.706 -1.916 0.00 0.00 0 -ATOM 61 O 1 1 5.553 -2.906 -5.234 0.00 0.00 0 -ATOM 62 H 1 1 6.321 -2.444 -4.970 0.00 0.00 0 -ATOM 63 H 1 1 4.992 -2.092 -5.131 0.00 0.00 0 -ATOM 64 O 1 1 3.701 -1.273 -4.504 0.00 0.00 0 -ATOM 65 H 1 1 2.961 -1.808 -4.751 0.00 0.00 0 -ATOM 66 H 1 1 3.578 -1.350 -3.574 0.00 0.00 0 -ATOM 67 O 1 1 5.781 -2.728 -1.266 0.00 0.00 0 -ATOM 68 H 1 1 5.770 -3.680 -1.314 0.00 0.00 0 -ATOM 69 H 1 1 5.623 -2.635 -0.317 0.00 0.00 0 -ATOM 70 O 1 1 3.467 -1.465 -1.685 0.00 0.00 0 -ATOM 71 H 1 1 4.345 -1.836 -1.220 0.00 0.00 0 -ATOM 72 H 1 1 3.602 -0.518 -1.521 0.00 0.00 0 -ATOM 73 O 1 1 -5.911 1.406 -5.442 0.00 0.00 0 -ATOM 74 H 1 1 -6.111 0.441 -5.410 0.00 0.00 0 -ATOM 75 H 1 1 -5.842 1.393 -6.478 0.00 0.00 0 -ATOM 76 O 1 1 -3.723 2.702 -4.578 0.00 0.00 0 -ATOM 77 H 1 1 -4.608 2.255 -4.906 0.00 0.00 0 -ATOM 78 H 1 1 -3.046 2.109 -4.834 0.00 0.00 0 -ATOM 79 O 1 1 -5.612 1.393 -1.394 0.00 0.00 0 -ATOM 80 H 1 1 -5.621 0.506 -1.822 0.00 0.00 0 -ATOM 81 H 1 1 -6.497 1.719 -1.620 0.00 0.00 0 -ATOM 82 O 1 1 -3.302 2.567 -1.904 0.00 0.00 0 -ATOM 83 H 1 1 -3.416 2.352 -2.887 0.00 0.00 0 -ATOM 84 H 1 1 -4.220 2.205 -1.810 0.00 0.00 0 -ATOM 85 O 1 1 -3.397 5.366 -5.066 0.00 0.00 0 -ATOM 86 H 1 1 -3.440 4.333 -4.684 0.00 0.00 0 -ATOM 87 H 1 1 -4.218 5.874 -4.590 0.00 0.00 0 -ATOM 88 O 1 1 -5.687 6.838 -4.388 0.00 0.00 0 -ATOM 89 H 1 1 -5.721 7.901 -4.688 0.00 0.00 0 -ATOM 90 H 1 1 -5.612 6.893 -3.359 0.00 0.00 0 -ATOM 91 O 1 1 -3.368 5.111 -1.324 0.00 0.00 0 -ATOM 92 H 1 1 -3.201 4.170 -1.455 0.00 0.00 0 -ATOM 93 H 1 1 -2.495 5.581 -1.480 0.00 0.00 0 -ATOM 94 O 1 1 -5.391 6.843 -1.780 0.00 0.00 0 -ATOM 95 H 1 1 -5.113 7.867 -1.610 0.00 0.00 0 -ATOM 96 H 1 1 -4.608 6.339 -1.448 0.00 0.00 0 -ATOM 97 O 1 1 -1.639 1.259 -5.314 0.00 0.00 0 -ATOM 98 H 1 1 -1.547 0.341 -5.077 0.00 0.00 0 -ATOM 99 H 1 1 -1.515 1.303 -6.282 0.00 0.00 0 -ATOM 100 O 1 1 1.024 2.179 -4.855 0.00 0.00 0 -ATOM 101 H 1 1 0.078 1.904 -5.084 0.00 0.00 0 -ATOM 102 H 1 1 0.919 3.149 -5.073 0.00 0.00 0 -ATOM 103 O 1 1 -1.049 1.544 -1.060 0.00 0.00 0 -ATOM 104 H 1 1 -1.825 1.876 -1.554 0.00 0.00 0 -ATOM 105 H 1 1 -0.326 1.942 -1.605 0.00 0.00 0 -ATOM 106 O 1 1 1.299 2.671 -2.138 0.00 0.00 0 -ATOM 107 H 1 1 1.150 2.624 -3.075 0.00 0.00 0 -ATOM 108 H 1 1 1.229 3.602 -1.977 0.00 0.00 0 -ATOM 109 O 1 1 1.069 4.986 -4.947 0.00 0.00 0 -ATOM 110 H 1 1 0.362 5.622 -4.803 0.00 0.00 0 -ATOM 111 H 1 1 1.829 5.561 -4.663 0.00 0.00 0 -ATOM 112 O 1 1 -0.929 6.613 -4.695 0.00 0.00 0 -ATOM 113 H 1 1 -0.987 7.556 -4.910 0.00 0.00 0 -ATOM 114 H 1 1 -1.750 6.221 -5.053 0.00 0.00 0 -ATOM 115 O 1 1 1.108 5.221 -1.553 0.00 0.00 0 -ATOM 116 H 1 1 0.323 5.812 -1.568 0.00 0.00 0 -ATOM 117 H 1 1 1.119 5.104 -0.496 0.00 0.00 0 -ATOM 118 O 1 1 -1.124 6.480 -1.842 0.00 0.00 0 -ATOM 119 H 1 1 -1.182 7.588 -1.592 0.00 0.00 0 -ATOM 120 H 1 1 -0.838 6.621 -2.748 0.00 0.00 0 -ATOM 121 O 1 1 3.547 1.272 -5.055 0.00 0.00 0 -ATOM 122 H 1 1 3.518 0.300 -4.902 0.00 0.00 0 -ATOM 123 H 1 1 2.501 1.427 -4.729 0.00 0.00 0 -ATOM 124 O 1 1 5.782 2.854 -4.361 0.00 0.00 0 -ATOM 125 H 1 1 6.417 2.283 -4.901 0.00 0.00 0 -ATOM 126 H 1 1 4.983 2.497 -4.812 0.00 0.00 0 -ATOM 127 O 1 1 3.666 1.151 -1.119 0.00 0.00 0 -ATOM 128 H 1 1 2.725 1.464 -1.522 0.00 0.00 0 -ATOM 129 H 1 1 4.383 1.824 -1.420 0.00 0.00 0 -ATOM 130 O 1 1 5.609 2.830 -1.807 0.00 0.00 0 -ATOM 131 H 1 1 5.726 2.723 -2.810 0.00 0.00 0 -ATOM 132 H 1 1 5.730 3.739 -1.661 0.00 0.00 0 -ATOM 133 O 1 1 5.965 5.483 -5.295 0.00 0.00 0 -ATOM 134 H 1 1 6.798 6.080 -4.998 0.00 0.00 0 -ATOM 135 H 1 1 6.386 4.685 -4.990 0.00 0.00 0 -ATOM 136 O 1 1 3.407 6.424 -4.730 0.00 0.00 0 -ATOM 137 H 1 1 3.543 7.394 -4.925 0.00 0.00 0 -ATOM 138 H 1 1 4.330 6.237 -5.051 0.00 0.00 0 -ATOM 139 O 1 1 5.814 5.943 -0.969 0.00 0.00 0 -ATOM 140 H 1 1 6.665 6.292 -1.264 0.00 0.00 0 -ATOM 141 H 1 1 5.160 6.446 -1.407 0.00 0.00 0 -ATOM 142 O 1 1 3.540 6.907 -1.968 0.00 0.00 0 -ATOM 143 H 1 1 2.893 6.282 -1.551 0.00 0.00 0 -ATOM 144 H 1 1 3.535 6.656 -2.902 0.00 0.00 0 -ATOM 145 O 1 1 -5.892 -6.744 0.721 0.00 0.00 0 -ATOM 146 H 1 1 -6.618 -6.269 1.105 0.00 0.00 0 -ATOM 147 H 1 1 -5.796 -7.562 1.198 0.00 0.00 0 -ATOM 148 O 1 1 -3.725 -5.147 1.760 0.00 0.00 0 -ATOM 149 H 1 1 -4.413 -5.530 1.149 0.00 0.00 0 -ATOM 150 H 1 1 -3.002 -5.873 1.575 0.00 0.00 0 -ATOM 151 O 1 1 -5.754 -6.622 5.383 0.00 0.00 0 -ATOM 152 H 1 1 -5.670 -6.220 6.262 0.00 0.00 0 -ATOM 153 H 1 1 -6.298 -6.021 4.918 0.00 0.00 0 -ATOM 154 O 1 1 -3.689 -4.835 4.352 0.00 0.00 0 -ATOM 155 H 1 1 -3.674 -5.066 3.322 0.00 0.00 0 -ATOM 156 H 1 1 -4.340 -5.473 4.683 0.00 0.00 0 -ATOM 157 O 1 1 -3.428 -2.727 1.304 0.00 0.00 0 -ATOM 158 H 1 1 -3.353 -3.623 1.689 0.00 0.00 0 -ATOM 159 H 1 1 -2.717 -2.351 1.915 0.00 0.00 0 -ATOM 160 O 1 1 -5.620 -1.432 1.713 0.00 0.00 0 -ATOM 161 H 1 1 -4.762 -1.845 1.499 0.00 0.00 0 -ATOM 162 H 1 1 -5.498 -0.562 1.267 0.00 0.00 0 -ATOM 163 O 1 1 -3.516 -2.374 5.094 0.00 0.00 0 -ATOM 164 H 1 1 -3.693 -3.349 4.795 0.00 0.00 0 -ATOM 165 H 1 1 -2.577 -2.198 4.800 0.00 0.00 0 -ATOM 166 O 1 1 -5.781 -1.065 4.366 0.00 0.00 0 -ATOM 167 H 1 1 -5.767 -1.092 3.313 0.00 0.00 0 -ATOM 168 H 1 1 -4.901 -1.578 4.508 0.00 0.00 0 -ATOM 169 O 1 1 -1.685 -6.893 1.965 0.00 0.00 0 -ATOM 170 H 1 1 -0.741 -6.646 2.143 0.00 0.00 0 -ATOM 171 H 1 1 -1.706 -7.865 2.153 0.00 0.00 0 -ATOM 172 O 1 1 1.007 -5.490 2.030 0.00 0.00 0 -ATOM 173 H 1 1 1.155 -5.465 2.950 0.00 0.00 0 -ATOM 174 H 1 1 1.965 -5.787 1.801 0.00 0.00 0 -ATOM 175 O 1 1 -1.404 -6.270 5.143 0.00 0.00 0 -ATOM 176 H 1 1 -2.154 -5.858 4.755 0.00 0.00 0 -ATOM 177 H 1 1 -1.470 -7.174 4.892 0.00 0.00 0 -ATOM 178 O 1 1 1.031 -5.238 4.697 0.00 0.00 0 -ATOM 179 H 1 1 0.200 -5.545 5.064 0.00 0.00 0 -ATOM 180 H 1 1 0.988 -4.322 5.065 0.00 0.00 0 -ATOM 181 O 1 1 1.071 -2.898 1.308 0.00 0.00 0 -ATOM 182 H 1 1 1.107 -3.104 0.162 0.00 0.00 0 -ATOM 183 H 1 1 1.017 -3.931 1.554 0.00 0.00 0 -ATOM 184 O 1 1 -1.092 -1.655 2.149 0.00 0.00 0 -ATOM 185 H 1 1 -0.507 -2.406 1.803 0.00 0.00 0 -ATOM 186 H 1 1 -1.018 -0.836 1.699 0.00 0.00 0 -ATOM 187 O 1 1 0.979 -2.715 5.330 0.00 0.00 0 -ATOM 188 H 1 1 0.228 -2.192 5.008 0.00 0.00 0 -ATOM 189 H 1 1 1.860 -2.187 5.098 0.00 0.00 0 -ATOM 190 O 1 1 -0.864 -1.064 4.588 0.00 0.00 0 -ATOM 191 H 1 1 -0.849 -1.128 3.549 0.00 0.00 0 -ATOM 192 H 1 1 -0.868 0.063 4.748 0.00 0.00 0 -ATOM 193 O 1 1 3.381 -6.574 1.271 0.00 0.00 0 -ATOM 194 H 1 1 4.233 -6.254 1.684 0.00 0.00 0 -ATOM 195 H 1 1 3.418 -7.486 1.577 0.00 0.00 0 -ATOM 196 O 1 1 5.605 -5.529 1.918 0.00 0.00 0 -ATOM 197 H 1 1 5.573 -5.162 2.850 0.00 0.00 0 -ATOM 198 H 1 1 5.469 -4.585 1.469 0.00 0.00 0 -ATOM 199 O 1 1 3.415 -6.174 5.214 0.00 0.00 0 -ATOM 200 H 1 1 2.530 -5.852 5.188 0.00 0.00 0 -ATOM 201 H 1 1 3.404 -7.163 5.111 0.00 0.00 0 -ATOM 202 O 1 1 5.543 -5.046 4.412 0.00 0.00 0 -ATOM 203 H 1 1 4.799 -5.517 4.920 0.00 0.00 0 -ATOM 204 H 1 1 5.454 -4.119 4.804 0.00 0.00 0 -ATOM 205 O 1 1 5.664 -3.007 1.295 0.00 0.00 0 -ATOM 206 H 1 1 6.347 -2.414 1.676 0.00 0.00 0 -ATOM 207 H 1 1 4.973 -2.408 1.719 0.00 0.00 0 -ATOM 208 O 1 1 3.358 -1.726 1.957 0.00 0.00 0 -ATOM 209 H 1 1 2.602 -2.377 1.819 0.00 0.00 0 -ATOM 210 H 1 1 2.942 -1.555 2.802 0.00 0.00 0 -ATOM 211 O 1 1 5.466 -2.139 5.379 0.00 0.00 0 -ATOM 212 H 1 1 5.749 -2.488 6.295 0.00 0.00 0 -ATOM 213 H 1 1 6.285 -1.775 4.990 0.00 0.00 0 -ATOM 214 O 1 1 2.947 -1.116 4.666 0.00 0.00 0 -ATOM 215 H 1 1 3.929 -1.303 4.885 0.00 0.00 0 -ATOM 216 H 1 1 2.834 -0.172 4.820 0.00 0.00 0 -ATOM 217 O 1 1 -5.573 1.126 1.159 0.00 0.00 0 -ATOM 218 H 1 1 -5.600 1.313 0.185 0.00 0.00 0 -ATOM 219 H 1 1 -6.325 1.598 1.556 0.00 0.00 0 -ATOM 220 O 1 1 -3.346 2.371 2.001 0.00 0.00 0 -ATOM 221 H 1 1 -4.128 1.806 1.794 0.00 0.00 0 -ATOM 222 H 1 1 -2.752 1.730 1.543 0.00 0.00 0 -ATOM 223 O 1 1 -5.718 1.440 5.082 0.00 0.00 0 -ATOM 224 H 1 1 -5.853 0.516 4.732 0.00 0.00 0 -ATOM 225 H 1 1 -6.473 1.895 4.550 0.00 0.00 0 -ATOM 226 O 1 1 -3.354 2.643 4.566 0.00 0.00 0 -ATOM 227 H 1 1 -3.417 2.400 3.668 0.00 0.00 0 -ATOM 228 H 1 1 -4.249 2.369 4.863 0.00 0.00 0 -ATOM 229 O 1 1 -3.559 4.985 1.389 0.00 0.00 0 -ATOM 230 H 1 1 -3.542 4.941 0.418 0.00 0.00 0 -ATOM 231 H 1 1 -3.566 4.036 1.631 0.00 0.00 0 -ATOM 232 O 1 1 -5.709 6.548 1.809 0.00 0.00 0 -ATOM 233 H 1 1 -4.916 6.039 1.639 0.00 0.00 0 -ATOM 234 H 1 1 -5.464 6.601 2.792 0.00 0.00 0 -ATOM 235 O 1 1 -3.295 5.240 5.408 0.00 0.00 0 -ATOM 236 H 1 1 -3.200 5.149 6.421 0.00 0.00 0 -ATOM 237 H 1 1 -3.212 4.220 5.119 0.00 0.00 0 -ATOM 238 O 1 1 -5.455 6.602 4.362 0.00 0.00 0 -ATOM 239 H 1 1 -5.631 7.510 4.898 0.00 0.00 0 -ATOM 240 H 1 1 -4.624 6.279 4.945 0.00 0.00 0 -ATOM 241 O 1 1 -1.250 0.758 1.324 0.00 0.00 0 -ATOM 242 H 1 1 -1.226 1.084 0.421 0.00 0.00 0 -ATOM 243 H 1 1 -0.460 1.362 1.662 0.00 0.00 0 -ATOM 244 O 1 1 0.915 2.181 1.921 0.00 0.00 0 -ATOM 245 H 1 1 1.207 2.436 2.908 0.00 0.00 0 -ATOM 246 H 1 1 1.753 1.702 1.629 0.00 0.00 0 -ATOM 247 O 1 1 -0.769 1.387 5.197 0.00 0.00 0 -ATOM 248 H 1 1 -1.528 1.979 4.844 0.00 0.00 0 -ATOM 249 H 1 1 -0.070 2.094 5.016 0.00 0.00 0 -ATOM 250 O 1 1 1.550 2.872 4.236 0.00 0.00 0 -ATOM 251 H 1 1 1.801 3.784 4.544 0.00 0.00 0 -ATOM 252 H 1 1 2.381 2.464 4.721 0.00 0.00 0 -ATOM 253 O 1 1 1.248 4.938 1.018 0.00 0.00 0 -ATOM 254 H 1 1 1.217 4.051 1.433 0.00 0.00 0 -ATOM 255 H 1 1 0.329 5.212 1.525 0.00 0.00 0 -ATOM 256 O 1 1 -1.060 6.067 2.029 0.00 0.00 0 -ATOM 257 H 1 1 -1.943 5.596 2.009 0.00 0.00 0 -ATOM 258 H 1 1 -1.147 6.256 3.017 0.00 0.00 0 -ATOM 259 O 1 1 1.530 5.200 5.447 0.00 0.00 0 -ATOM 260 H 1 1 1.548 4.779 6.462 0.00 0.00 0 -ATOM 261 H 1 1 2.083 5.913 5.323 0.00 0.00 0 -ATOM 262 O 1 1 -1.070 6.457 4.561 0.00 0.00 0 -ATOM 263 H 1 1 -1.790 5.936 5.111 0.00 0.00 0 -ATOM 264 H 1 1 -0.218 6.129 4.823 0.00 0.00 0 -ATOM 265 O 1 1 3.287 0.932 1.370 0.00 0.00 0 -ATOM 266 H 1 1 3.440 1.083 0.400 0.00 0.00 0 -ATOM 267 H 1 1 3.382 -0.005 1.420 0.00 0.00 0 -ATOM 268 O 1 1 5.622 2.635 1.726 0.00 0.00 0 -ATOM 269 H 1 1 4.765 2.111 1.589 0.00 0.00 0 -ATOM 270 H 1 1 5.323 3.490 1.333 0.00 0.00 0 -ATOM 271 O 1 1 3.307 1.730 5.492 0.00 0.00 0 -ATOM 272 H 1 1 3.576 1.497 6.371 0.00 0.00 0 -ATOM 273 H 1 1 4.210 1.895 5.155 0.00 0.00 0 -ATOM 274 O 1 1 5.540 2.589 4.424 0.00 0.00 0 -ATOM 275 H 1 1 5.505 2.785 3.454 0.00 0.00 0 -ATOM 276 H 1 1 5.882 3.515 4.626 0.00 0.00 0 -ATOM 277 O 1 1 5.309 5.151 1.406 0.00 0.00 0 -ATOM 278 H 1 1 5.546 5.292 0.399 0.00 0.00 0 -ATOM 279 H 1 1 6.167 5.304 1.761 0.00 0.00 0 -ATOM 280 O 1 1 3.332 6.483 2.184 0.00 0.00 0 -ATOM 281 H 1 1 2.731 5.943 1.556 0.00 0.00 0 -ATOM 282 H 1 1 3.987 5.894 1.884 0.00 0.00 0 -ATOM 283 O 1 1 5.931 5.099 5.122 0.00 0.00 0 -ATOM 284 H 1 1 5.987 5.297 6.078 0.00 0.00 0 -ATOM 285 H 1 1 6.662 5.721 4.769 0.00 0.00 0 -ATOM 286 O 1 1 3.577 6.974 4.632 0.00 0.00 0 -ATOM 287 H 1 1 3.422 6.695 3.623 0.00 0.00 0 -ATOM 288 H 1 1 4.264 6.233 4.715 0.00 0.00 0 -END -TITLE Step: 200 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.957 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.506 -6.332 -4.963 0.00 0.00 0 -ATOM 2 H 1 1 -4.800 -5.691 -4.664 0.00 0.00 0 -ATOM 3 H 1 1 -6.392 -5.863 -4.712 0.00 0.00 0 -ATOM 4 O 1 1 -3.243 -4.865 -4.444 0.00 0.00 0 -ATOM 5 H 1 1 -3.077 -4.826 -3.509 0.00 0.00 0 -ATOM 6 H 1 1 -3.353 -3.957 -4.767 0.00 0.00 0 -ATOM 7 O 1 1 -5.379 -5.966 -1.556 0.00 0.00 0 -ATOM 8 H 1 1 -6.241 -5.714 -1.880 0.00 0.00 0 -ATOM 9 H 1 1 -5.673 -6.058 -0.646 0.00 0.00 0 -ATOM 10 O 1 1 -2.874 -5.214 -1.895 0.00 0.00 0 -ATOM 11 H 1 1 -3.722 -5.536 -1.504 0.00 0.00 0 -ATOM 12 H 1 1 -3.081 -4.286 -1.636 0.00 0.00 0 -ATOM 13 O 1 1 -3.335 -2.334 -5.139 0.00 0.00 0 -ATOM 14 H 1 1 -2.450 -1.952 -5.023 0.00 0.00 0 -ATOM 15 H 1 1 -3.349 -2.245 -6.132 0.00 0.00 0 -ATOM 16 O 1 1 -5.756 -1.774 -4.568 0.00 0.00 0 -ATOM 17 H 1 1 -4.836 -1.957 -4.674 0.00 0.00 0 -ATOM 18 H 1 1 -5.689 -1.455 -3.497 0.00 0.00 0 -ATOM 19 O 1 1 -3.208 -2.684 -1.308 0.00 0.00 0 -ATOM 20 H 1 1 -2.456 -2.088 -1.575 0.00 0.00 0 -ATOM 21 H 1 1 -3.149 -2.503 -0.343 0.00 0.00 0 -ATOM 22 O 1 1 -5.468 -1.420 -1.981 0.00 0.00 0 -ATOM 23 H 1 1 -4.748 -2.004 -1.658 0.00 0.00 0 -ATOM 24 H 1 1 -6.252 -2.050 -1.797 0.00 0.00 0 -ATOM 25 O 1 1 -1.372 -6.407 -5.215 0.00 0.00 0 -ATOM 26 H 1 1 -2.170 -5.931 -4.926 0.00 0.00 0 -ATOM 27 H 1 1 -1.466 -6.211 -6.207 0.00 0.00 0 -ATOM 28 O 1 1 1.058 -5.332 -4.708 0.00 0.00 0 -ATOM 29 H 1 1 0.102 -5.701 -4.883 0.00 0.00 0 -ATOM 30 H 1 1 0.880 -5.383 -3.759 0.00 0.00 0 -ATOM 31 O 1 1 -0.964 -6.614 -1.173 0.00 0.00 0 -ATOM 32 H 1 1 -1.774 -6.040 -1.412 0.00 0.00 0 -ATOM 33 H 1 1 -0.992 -6.621 -0.138 0.00 0.00 0 -ATOM 34 O 1 1 0.964 -5.247 -2.136 0.00 0.00 0 -ATOM 35 H 1 1 0.243 -5.891 -1.888 0.00 0.00 0 -ATOM 36 H 1 1 1.881 -5.578 -1.848 0.00 0.00 0 -ATOM 37 O 1 1 1.510 -2.462 -5.029 0.00 0.00 0 -ATOM 38 H 1 1 1.432 -3.440 -4.867 0.00 0.00 0 -ATOM 39 H 1 1 1.139 -2.515 -6.000 0.00 0.00 0 -ATOM 40 O 1 1 -1.012 -1.240 -4.690 0.00 0.00 0 -ATOM 41 H 1 1 -0.066 -1.637 -4.849 0.00 0.00 0 -ATOM 42 H 1 1 -0.941 -1.240 -3.675 0.00 0.00 0 -ATOM 43 O 1 1 1.074 -2.869 -1.262 0.00 0.00 0 -ATOM 44 H 1 1 0.996 -3.845 -1.725 0.00 0.00 0 -ATOM 45 H 1 1 1.742 -2.380 -1.741 0.00 0.00 0 -ATOM 46 O 1 1 -0.910 -1.183 -2.014 0.00 0.00 0 -ATOM 47 H 1 1 -0.217 -1.649 -1.725 0.00 0.00 0 -ATOM 48 H 1 1 -0.779 -0.237 -1.633 0.00 0.00 0 -ATOM 49 O 1 1 3.244 -6.635 -5.264 0.00 0.00 0 -ATOM 50 H 1 1 2.531 -5.978 -5.052 0.00 0.00 0 -ATOM 51 H 1 1 3.425 -6.337 -6.211 0.00 0.00 0 -ATOM 52 O 1 1 5.512 -5.396 -4.536 0.00 0.00 0 -ATOM 53 H 1 1 4.665 -5.752 -4.795 0.00 0.00 0 -ATOM 54 H 1 1 5.535 -4.386 -4.876 0.00 0.00 0 -ATOM 55 O 1 1 3.168 -6.304 -1.472 0.00 0.00 0 -ATOM 56 H 1 1 3.287 -7.314 -1.567 0.00 0.00 0 -ATOM 57 H 1 1 3.269 -6.184 -0.472 0.00 0.00 0 -ATOM 58 O 1 1 5.670 -5.357 -1.961 0.00 0.00 0 -ATOM 59 H 1 1 5.726 -5.538 -3.014 0.00 0.00 0 -ATOM 60 H 1 1 4.755 -5.687 -1.937 0.00 0.00 0 -ATOM 61 O 1 1 5.549 -2.927 -5.208 0.00 0.00 0 -ATOM 62 H 1 1 6.416 -2.364 -4.947 0.00 0.00 0 -ATOM 63 H 1 1 4.928 -2.198 -5.076 0.00 0.00 0 -ATOM 64 O 1 1 3.698 -1.262 -4.499 0.00 0.00 0 -ATOM 65 H 1 1 2.810 -1.910 -4.683 0.00 0.00 0 -ATOM 66 H 1 1 3.494 -1.337 -3.535 0.00 0.00 0 -ATOM 67 O 1 1 5.797 -2.742 -1.265 0.00 0.00 0 -ATOM 68 H 1 1 5.748 -3.685 -1.321 0.00 0.00 0 -ATOM 69 H 1 1 5.561 -2.648 -0.332 0.00 0.00 0 -ATOM 70 O 1 1 3.476 -1.471 -1.673 0.00 0.00 0 -ATOM 71 H 1 1 4.298 -1.789 -1.131 0.00 0.00 0 -ATOM 72 H 1 1 3.642 -0.498 -1.642 0.00 0.00 0 -ATOM 73 O 1 1 -5.915 1.413 -5.411 0.00 0.00 0 -ATOM 74 H 1 1 -6.155 0.506 -5.411 0.00 0.00 0 -ATOM 75 H 1 1 -5.857 1.386 -6.457 0.00 0.00 0 -ATOM 76 O 1 1 -3.727 2.707 -4.564 0.00 0.00 0 -ATOM 77 H 1 1 -4.603 2.278 -4.942 0.00 0.00 0 -ATOM 78 H 1 1 -2.998 2.066 -4.861 0.00 0.00 0 -ATOM 79 O 1 1 -5.619 1.409 -1.384 0.00 0.00 0 -ATOM 80 H 1 1 -5.623 0.512 -1.798 0.00 0.00 0 -ATOM 81 H 1 1 -6.465 1.754 -1.696 0.00 0.00 0 -ATOM 82 O 1 1 -3.297 2.560 -1.874 0.00 0.00 0 -ATOM 83 H 1 1 -3.370 2.397 -2.823 0.00 0.00 0 -ATOM 84 H 1 1 -4.200 2.174 -1.818 0.00 0.00 0 -ATOM 85 O 1 1 -3.379 5.363 -5.044 0.00 0.00 0 -ATOM 86 H 1 1 -3.579 4.504 -4.704 0.00 0.00 0 -ATOM 87 H 1 1 -4.186 5.754 -4.547 0.00 0.00 0 -ATOM 88 O 1 1 -5.675 6.823 -4.386 0.00 0.00 0 -ATOM 89 H 1 1 -5.658 7.823 -4.752 0.00 0.00 0 -ATOM 90 H 1 1 -5.576 6.929 -3.343 0.00 0.00 0 -ATOM 91 O 1 1 -3.375 5.125 -1.315 0.00 0.00 0 -ATOM 92 H 1 1 -3.159 4.143 -1.431 0.00 0.00 0 -ATOM 93 H 1 1 -2.445 5.604 -1.501 0.00 0.00 0 -ATOM 94 O 1 1 -5.382 6.835 -1.780 0.00 0.00 0 -ATOM 95 H 1 1 -5.123 7.793 -1.658 0.00 0.00 0 -ATOM 96 H 1 1 -4.605 6.407 -1.489 0.00 0.00 0 -ATOM 97 O 1 1 -1.652 1.276 -5.275 0.00 0.00 0 -ATOM 98 H 1 1 -1.631 0.288 -5.091 0.00 0.00 0 -ATOM 99 H 1 1 -1.532 1.308 -6.204 0.00 0.00 0 -ATOM 100 O 1 1 1.020 2.186 -4.844 0.00 0.00 0 -ATOM 101 H 1 1 0.149 2.003 -5.071 0.00 0.00 0 -ATOM 102 H 1 1 0.951 3.134 -5.067 0.00 0.00 0 -ATOM 103 O 1 1 -1.038 1.528 -1.065 0.00 0.00 0 -ATOM 104 H 1 1 -1.820 1.889 -1.531 0.00 0.00 0 -ATOM 105 H 1 1 -0.318 2.046 -1.505 0.00 0.00 0 -ATOM 106 O 1 1 1.320 2.665 -2.118 0.00 0.00 0 -ATOM 107 H 1 1 1.135 2.655 -3.059 0.00 0.00 0 -ATOM 108 H 1 1 1.249 3.630 -2.030 0.00 0.00 0 -ATOM 109 O 1 1 1.051 4.981 -4.896 0.00 0.00 0 -ATOM 110 H 1 1 0.346 5.748 -4.672 0.00 0.00 0 -ATOM 111 H 1 1 1.811 5.545 -4.615 0.00 0.00 0 -ATOM 112 O 1 1 -0.914 6.598 -4.664 0.00 0.00 0 -ATOM 113 H 1 1 -1.079 7.653 -4.862 0.00 0.00 0 -ATOM 114 H 1 1 -1.765 6.172 -5.041 0.00 0.00 0 -ATOM 115 O 1 1 1.124 5.190 -1.568 0.00 0.00 0 -ATOM 116 H 1 1 0.305 5.726 -1.611 0.00 0.00 0 -ATOM 117 H 1 1 1.104 5.129 -0.557 0.00 0.00 0 -ATOM 118 O 1 1 -1.111 6.489 -1.820 0.00 0.00 0 -ATOM 119 H 1 1 -1.166 7.554 -1.622 0.00 0.00 0 -ATOM 120 H 1 1 -0.818 6.542 -2.744 0.00 0.00 0 -ATOM 121 O 1 1 3.552 1.269 -5.026 0.00 0.00 0 -ATOM 122 H 1 1 3.465 0.247 -4.901 0.00 0.00 0 -ATOM 123 H 1 1 2.540 1.443 -4.795 0.00 0.00 0 -ATOM 124 O 1 1 5.781 2.846 -4.370 0.00 0.00 0 -ATOM 125 H 1 1 6.419 2.267 -4.896 0.00 0.00 0 -ATOM 126 H 1 1 4.937 2.510 -4.796 0.00 0.00 0 -ATOM 127 O 1 1 3.664 1.142 -1.130 0.00 0.00 0 -ATOM 128 H 1 1 2.792 1.473 -1.524 0.00 0.00 0 -ATOM 129 H 1 1 4.386 1.928 -1.413 0.00 0.00 0 -ATOM 130 O 1 1 5.588 2.819 -1.792 0.00 0.00 0 -ATOM 131 H 1 1 5.736 2.720 -2.760 0.00 0.00 0 -ATOM 132 H 1 1 5.700 3.794 -1.648 0.00 0.00 0 -ATOM 133 O 1 1 5.965 5.491 -5.271 0.00 0.00 0 -ATOM 134 H 1 1 6.775 6.147 -4.999 0.00 0.00 0 -ATOM 135 H 1 1 6.330 4.680 -4.937 0.00 0.00 0 -ATOM 136 O 1 1 3.408 6.423 -4.716 0.00 0.00 0 -ATOM 137 H 1 1 3.616 7.386 -4.951 0.00 0.00 0 -ATOM 138 H 1 1 4.266 6.231 -5.023 0.00 0.00 0 -ATOM 139 O 1 1 5.838 5.944 -0.977 0.00 0.00 0 -ATOM 140 H 1 1 6.688 6.343 -1.341 0.00 0.00 0 -ATOM 141 H 1 1 5.075 6.500 -1.426 0.00 0.00 0 -ATOM 142 O 1 1 3.534 6.883 -1.968 0.00 0.00 0 -ATOM 143 H 1 1 2.884 6.257 -1.511 0.00 0.00 0 -ATOM 144 H 1 1 3.510 6.572 -2.847 0.00 0.00 0 -ATOM 145 O 1 1 -5.891 -6.761 0.725 0.00 0.00 0 -ATOM 146 H 1 1 -6.648 -6.266 1.210 0.00 0.00 0 -ATOM 147 H 1 1 -5.823 -7.598 1.190 0.00 0.00 0 -ATOM 148 O 1 1 -3.730 -5.157 1.761 0.00 0.00 0 -ATOM 149 H 1 1 -4.430 -5.574 1.166 0.00 0.00 0 -ATOM 150 H 1 1 -2.935 -5.842 1.587 0.00 0.00 0 -ATOM 151 O 1 1 -5.760 -6.631 5.348 0.00 0.00 0 -ATOM 152 H 1 1 -5.646 -6.255 6.286 0.00 0.00 0 -ATOM 153 H 1 1 -6.294 -6.040 4.876 0.00 0.00 0 -ATOM 154 O 1 1 -3.677 -4.850 4.322 0.00 0.00 0 -ATOM 155 H 1 1 -3.665 -5.061 3.323 0.00 0.00 0 -ATOM 156 H 1 1 -4.340 -5.509 4.638 0.00 0.00 0 -ATOM 157 O 1 1 -3.432 -2.705 1.309 0.00 0.00 0 -ATOM 158 H 1 1 -3.348 -3.721 1.731 0.00 0.00 0 -ATOM 159 H 1 1 -2.715 -2.347 1.933 0.00 0.00 0 -ATOM 160 O 1 1 -5.621 -1.428 1.692 0.00 0.00 0 -ATOM 161 H 1 1 -4.731 -1.855 1.457 0.00 0.00 0 -ATOM 162 H 1 1 -5.504 -0.553 1.279 0.00 0.00 0 -ATOM 163 O 1 1 -3.520 -2.377 5.081 0.00 0.00 0 -ATOM 164 H 1 1 -3.618 -3.295 4.663 0.00 0.00 0 -ATOM 165 H 1 1 -2.607 -2.185 4.758 0.00 0.00 0 -ATOM 166 O 1 1 -5.783 -1.073 4.354 0.00 0.00 0 -ATOM 167 H 1 1 -5.789 -1.068 3.367 0.00 0.00 0 -ATOM 168 H 1 1 -4.867 -1.593 4.561 0.00 0.00 0 -ATOM 169 O 1 1 -1.664 -6.879 1.970 0.00 0.00 0 -ATOM 170 H 1 1 -0.744 -6.692 2.164 0.00 0.00 0 -ATOM 171 H 1 1 -1.664 -7.810 2.165 0.00 0.00 0 -ATOM 172 O 1 1 0.998 -5.493 1.980 0.00 0.00 0 -ATOM 173 H 1 1 1.140 -5.453 2.989 0.00 0.00 0 -ATOM 174 H 1 1 1.953 -5.782 1.828 0.00 0.00 0 -ATOM 175 O 1 1 -1.404 -6.250 5.138 0.00 0.00 0 -ATOM 176 H 1 1 -2.119 -5.747 4.694 0.00 0.00 0 -ATOM 177 H 1 1 -1.477 -7.215 4.930 0.00 0.00 0 -ATOM 178 O 1 1 1.039 -5.235 4.701 0.00 0.00 0 -ATOM 179 H 1 1 0.170 -5.592 4.970 0.00 0.00 0 -ATOM 180 H 1 1 1.100 -4.249 5.076 0.00 0.00 0 -ATOM 181 O 1 1 1.063 -2.920 1.298 0.00 0.00 0 -ATOM 182 H 1 1 1.123 -2.983 0.218 0.00 0.00 0 -ATOM 183 H 1 1 1.101 -3.906 1.591 0.00 0.00 0 -ATOM 184 O 1 1 -1.080 -1.666 2.134 0.00 0.00 0 -ATOM 185 H 1 1 -0.503 -2.299 1.797 0.00 0.00 0 -ATOM 186 H 1 1 -1.076 -0.782 1.646 0.00 0.00 0 -ATOM 187 O 1 1 0.995 -2.741 5.297 0.00 0.00 0 -ATOM 188 H 1 1 0.270 -2.187 4.967 0.00 0.00 0 -ATOM 189 H 1 1 1.724 -2.198 5.051 0.00 0.00 0 -ATOM 190 O 1 1 -0.883 -1.038 4.580 0.00 0.00 0 -ATOM 191 H 1 1 -0.898 -1.149 3.490 0.00 0.00 0 -ATOM 192 H 1 1 -0.896 -0.039 4.687 0.00 0.00 0 -ATOM 193 O 1 1 3.374 -6.567 1.284 0.00 0.00 0 -ATOM 194 H 1 1 4.237 -6.226 1.740 0.00 0.00 0 -ATOM 195 H 1 1 3.335 -7.453 1.609 0.00 0.00 0 -ATOM 196 O 1 1 5.612 -5.528 1.900 0.00 0.00 0 -ATOM 197 H 1 1 5.588 -5.222 2.858 0.00 0.00 0 -ATOM 198 H 1 1 5.581 -4.647 1.472 0.00 0.00 0 -ATOM 199 O 1 1 3.429 -6.185 5.185 0.00 0.00 0 -ATOM 200 H 1 1 2.444 -5.810 5.109 0.00 0.00 0 -ATOM 201 H 1 1 3.382 -7.145 5.011 0.00 0.00 0 -ATOM 202 O 1 1 5.534 -5.037 4.406 0.00 0.00 0 -ATOM 203 H 1 1 4.856 -5.555 4.876 0.00 0.00 0 -ATOM 204 H 1 1 5.390 -4.156 4.649 0.00 0.00 0 -ATOM 205 O 1 1 5.679 -3.015 1.308 0.00 0.00 0 -ATOM 206 H 1 1 6.332 -2.434 1.586 0.00 0.00 0 -ATOM 207 H 1 1 4.959 -2.416 1.653 0.00 0.00 0 -ATOM 208 O 1 1 3.338 -1.711 1.943 0.00 0.00 0 -ATOM 209 H 1 1 2.634 -2.428 1.827 0.00 0.00 0 -ATOM 210 H 1 1 2.948 -1.550 2.814 0.00 0.00 0 -ATOM 211 O 1 1 5.454 -2.146 5.327 0.00 0.00 0 -ATOM 212 H 1 1 5.675 -2.490 6.198 0.00 0.00 0 -ATOM 213 H 1 1 6.313 -1.756 4.960 0.00 0.00 0 -ATOM 214 O 1 1 2.948 -1.126 4.658 0.00 0.00 0 -ATOM 215 H 1 1 3.905 -1.367 4.990 0.00 0.00 0 -ATOM 216 H 1 1 2.885 -0.165 4.816 0.00 0.00 0 -ATOM 217 O 1 1 -5.570 1.134 1.164 0.00 0.00 0 -ATOM 218 H 1 1 -5.584 1.382 0.151 0.00 0.00 0 -ATOM 219 H 1 1 -6.333 1.621 1.475 0.00 0.00 0 -ATOM 220 O 1 1 -3.354 2.369 1.992 0.00 0.00 0 -ATOM 221 H 1 1 -4.150 1.780 1.729 0.00 0.00 0 -ATOM 222 H 1 1 -2.783 1.746 1.529 0.00 0.00 0 -ATOM 223 O 1 1 -5.720 1.444 5.047 0.00 0.00 0 -ATOM 224 H 1 1 -5.847 0.517 4.735 0.00 0.00 0 -ATOM 225 H 1 1 -6.450 1.807 4.649 0.00 0.00 0 -ATOM 226 O 1 1 -3.381 2.658 4.553 0.00 0.00 0 -ATOM 227 H 1 1 -3.394 2.400 3.568 0.00 0.00 0 -ATOM 228 H 1 1 -4.193 2.285 4.756 0.00 0.00 0 -ATOM 229 O 1 1 -3.563 4.986 1.409 0.00 0.00 0 -ATOM 230 H 1 1 -3.552 4.985 0.424 0.00 0.00 0 -ATOM 231 H 1 1 -3.561 3.987 1.671 0.00 0.00 0 -ATOM 232 O 1 1 -5.706 6.535 1.803 0.00 0.00 0 -ATOM 233 H 1 1 -4.850 6.051 1.575 0.00 0.00 0 -ATOM 234 H 1 1 -5.511 6.647 2.760 0.00 0.00 0 -ATOM 235 O 1 1 -3.287 5.236 5.412 0.00 0.00 0 -ATOM 236 H 1 1 -3.162 5.225 6.320 0.00 0.00 0 -ATOM 237 H 1 1 -3.225 4.162 5.056 0.00 0.00 0 -ATOM 238 O 1 1 -5.458 6.606 4.357 0.00 0.00 0 -ATOM 239 H 1 1 -5.617 7.408 4.933 0.00 0.00 0 -ATOM 240 H 1 1 -4.630 6.385 4.796 0.00 0.00 0 -ATOM 241 O 1 1 -1.244 0.770 1.324 0.00 0.00 0 -ATOM 242 H 1 1 -1.315 1.094 0.440 0.00 0.00 0 -ATOM 243 H 1 1 -0.448 1.215 1.578 0.00 0.00 0 -ATOM 244 O 1 1 0.913 2.187 1.904 0.00 0.00 0 -ATOM 245 H 1 1 1.133 2.416 2.862 0.00 0.00 0 -ATOM 246 H 1 1 1.673 1.766 1.642 0.00 0.00 0 -ATOM 247 O 1 1 -0.767 1.390 5.141 0.00 0.00 0 -ATOM 248 H 1 1 -1.572 1.936 4.816 0.00 0.00 0 -ATOM 249 H 1 1 -0.146 2.136 5.015 0.00 0.00 0 -ATOM 250 O 1 1 1.541 2.867 4.222 0.00 0.00 0 -ATOM 251 H 1 1 1.771 3.794 4.515 0.00 0.00 0 -ATOM 252 H 1 1 2.334 2.511 4.651 0.00 0.00 0 -ATOM 253 O 1 1 1.255 4.939 1.023 0.00 0.00 0 -ATOM 254 H 1 1 1.177 4.034 1.358 0.00 0.00 0 -ATOM 255 H 1 1 0.388 5.259 1.453 0.00 0.00 0 -ATOM 256 O 1 1 -1.066 6.053 2.009 0.00 0.00 0 -ATOM 257 H 1 1 -1.933 5.608 1.992 0.00 0.00 0 -ATOM 258 H 1 1 -1.245 6.275 3.047 0.00 0.00 0 -ATOM 259 O 1 1 1.526 5.197 5.414 0.00 0.00 0 -ATOM 260 H 1 1 1.515 4.840 6.401 0.00 0.00 0 -ATOM 261 H 1 1 2.131 5.935 5.319 0.00 0.00 0 -ATOM 262 O 1 1 -1.082 6.454 4.549 0.00 0.00 0 -ATOM 263 H 1 1 -1.744 5.909 5.124 0.00 0.00 0 -ATOM 264 H 1 1 -0.223 6.142 4.860 0.00 0.00 0 -ATOM 265 O 1 1 3.278 0.949 1.383 0.00 0.00 0 -ATOM 266 H 1 1 3.425 1.055 0.355 0.00 0.00 0 -ATOM 267 H 1 1 3.357 0.030 1.501 0.00 0.00 0 -ATOM 268 O 1 1 5.625 2.637 1.724 0.00 0.00 0 -ATOM 269 H 1 1 4.803 2.102 1.605 0.00 0.00 0 -ATOM 270 H 1 1 5.346 3.521 1.252 0.00 0.00 0 -ATOM 271 O 1 1 3.321 1.722 5.456 0.00 0.00 0 -ATOM 272 H 1 1 3.610 1.456 6.348 0.00 0.00 0 -ATOM 273 H 1 1 4.192 1.917 5.112 0.00 0.00 0 -ATOM 274 O 1 1 5.541 2.590 4.421 0.00 0.00 0 -ATOM 275 H 1 1 5.521 2.766 3.413 0.00 0.00 0 -ATOM 276 H 1 1 5.862 3.502 4.594 0.00 0.00 0 -ATOM 277 O 1 1 5.293 5.136 1.414 0.00 0.00 0 -ATOM 278 H 1 1 5.597 5.265 0.432 0.00 0.00 0 -ATOM 279 H 1 1 6.171 5.362 1.777 0.00 0.00 0 -ATOM 280 O 1 1 3.317 6.484 2.145 0.00 0.00 0 -ATOM 281 H 1 1 2.820 5.937 1.607 0.00 0.00 0 -ATOM 282 H 1 1 4.076 5.793 1.949 0.00 0.00 0 -ATOM 283 O 1 1 5.926 5.135 5.093 0.00 0.00 0 -ATOM 284 H 1 1 6.029 5.262 6.121 0.00 0.00 0 -ATOM 285 H 1 1 6.614 5.709 4.723 0.00 0.00 0 -ATOM 286 O 1 1 3.568 6.973 4.598 0.00 0.00 0 -ATOM 287 H 1 1 3.442 6.636 3.610 0.00 0.00 0 -ATOM 288 H 1 1 4.205 6.292 4.653 0.00 0.00 0 -END -TITLE Step: 210 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.898 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.520 -6.339 -4.955 0.00 0.00 0 -ATOM 2 H 1 1 -4.839 -5.674 -4.709 0.00 0.00 0 -ATOM 3 H 1 1 -6.298 -5.891 -4.676 0.00 0.00 0 -ATOM 4 O 1 1 -3.230 -4.860 -4.437 0.00 0.00 0 -ATOM 5 H 1 1 -3.120 -4.877 -3.485 0.00 0.00 0 -ATOM 6 H 1 1 -3.394 -3.935 -4.725 0.00 0.00 0 -ATOM 7 O 1 1 -5.374 -5.966 -1.562 0.00 0.00 0 -ATOM 8 H 1 1 -6.189 -5.736 -1.817 0.00 0.00 0 -ATOM 9 H 1 1 -5.702 -6.017 -0.629 0.00 0.00 0 -ATOM 10 O 1 1 -2.882 -5.214 -1.873 0.00 0.00 0 -ATOM 11 H 1 1 -3.728 -5.571 -1.570 0.00 0.00 0 -ATOM 12 H 1 1 -3.118 -4.284 -1.603 0.00 0.00 0 -ATOM 13 O 1 1 -3.342 -2.317 -5.106 0.00 0.00 0 -ATOM 14 H 1 1 -2.435 -1.899 -4.952 0.00 0.00 0 -ATOM 15 H 1 1 -3.369 -2.113 -6.029 0.00 0.00 0 -ATOM 16 O 1 1 -5.757 -1.754 -4.562 0.00 0.00 0 -ATOM 17 H 1 1 -4.818 -1.885 -4.670 0.00 0.00 0 -ATOM 18 H 1 1 -5.635 -1.491 -3.684 0.00 0.00 0 -ATOM 19 O 1 1 -3.222 -2.677 -1.296 0.00 0.00 0 -ATOM 20 H 1 1 -2.417 -2.165 -1.565 0.00 0.00 0 -ATOM 21 H 1 1 -3.153 -2.560 -0.332 0.00 0.00 0 -ATOM 22 O 1 1 -5.480 -1.411 -1.974 0.00 0.00 0 -ATOM 23 H 1 1 -4.780 -2.050 -1.627 0.00 0.00 0 -ATOM 24 H 1 1 -6.268 -1.987 -1.826 0.00 0.00 0 -ATOM 25 O 1 1 -1.363 -6.420 -5.195 0.00 0.00 0 -ATOM 26 H 1 1 -2.182 -5.961 -4.885 0.00 0.00 0 -ATOM 27 H 1 1 -1.407 -6.201 -6.108 0.00 0.00 0 -ATOM 28 O 1 1 1.040 -5.319 -4.694 0.00 0.00 0 -ATOM 29 H 1 1 0.182 -5.740 -4.907 0.00 0.00 0 -ATOM 30 H 1 1 0.911 -5.364 -3.702 0.00 0.00 0 -ATOM 31 O 1 1 -0.970 -6.616 -1.165 0.00 0.00 0 -ATOM 32 H 1 1 -1.774 -5.982 -1.455 0.00 0.00 0 -ATOM 33 H 1 1 -1.011 -6.587 -0.165 0.00 0.00 0 -ATOM 34 O 1 1 0.986 -5.248 -2.118 0.00 0.00 0 -ATOM 35 H 1 1 0.255 -5.949 -1.798 0.00 0.00 0 -ATOM 36 H 1 1 1.930 -5.617 -1.733 0.00 0.00 0 -ATOM 37 O 1 1 1.510 -2.460 -4.986 0.00 0.00 0 -ATOM 38 H 1 1 1.491 -3.491 -4.850 0.00 0.00 0 -ATOM 39 H 1 1 1.252 -2.495 -5.949 0.00 0.00 0 -ATOM 40 O 1 1 -1.016 -1.232 -4.676 0.00 0.00 0 -ATOM 41 H 1 1 -0.118 -1.569 -4.781 0.00 0.00 0 -ATOM 42 H 1 1 -0.978 -1.277 -3.676 0.00 0.00 0 -ATOM 43 O 1 1 1.076 -2.875 -1.260 0.00 0.00 0 -ATOM 44 H 1 1 1.087 -3.832 -1.784 0.00 0.00 0 -ATOM 45 H 1 1 1.792 -2.406 -1.707 0.00 0.00 0 -ATOM 46 O 1 1 -0.902 -1.186 -2.006 0.00 0.00 0 -ATOM 47 H 1 1 -0.152 -1.689 -1.673 0.00 0.00 0 -ATOM 48 H 1 1 -0.762 -0.353 -1.628 0.00 0.00 0 -ATOM 49 O 1 1 3.242 -6.607 -5.220 0.00 0.00 0 -ATOM 50 H 1 1 2.566 -5.978 -5.036 0.00 0.00 0 -ATOM 51 H 1 1 3.427 -6.372 -6.225 0.00 0.00 0 -ATOM 52 O 1 1 5.518 -5.389 -4.526 0.00 0.00 0 -ATOM 53 H 1 1 4.695 -5.668 -4.756 0.00 0.00 0 -ATOM 54 H 1 1 5.551 -4.377 -4.827 0.00 0.00 0 -ATOM 55 O 1 1 3.174 -6.302 -1.486 0.00 0.00 0 -ATOM 56 H 1 1 3.326 -7.258 -1.554 0.00 0.00 0 -ATOM 57 H 1 1 3.209 -6.154 -0.518 0.00 0.00 0 -ATOM 58 O 1 1 5.683 -5.363 -1.940 0.00 0.00 0 -ATOM 59 H 1 1 5.791 -5.511 -2.938 0.00 0.00 0 -ATOM 60 H 1 1 4.789 -5.669 -1.911 0.00 0.00 0 -ATOM 61 O 1 1 5.551 -2.946 -5.183 0.00 0.00 0 -ATOM 62 H 1 1 6.466 -2.346 -4.930 0.00 0.00 0 -ATOM 63 H 1 1 4.812 -2.279 -4.983 0.00 0.00 0 -ATOM 64 O 1 1 3.683 -1.258 -4.490 0.00 0.00 0 -ATOM 65 H 1 1 2.741 -1.906 -4.632 0.00 0.00 0 -ATOM 66 H 1 1 3.461 -1.312 -3.505 0.00 0.00 0 -ATOM 67 O 1 1 5.813 -2.747 -1.262 0.00 0.00 0 -ATOM 68 H 1 1 5.718 -3.762 -1.359 0.00 0.00 0 -ATOM 69 H 1 1 5.540 -2.707 -0.314 0.00 0.00 0 -ATOM 70 O 1 1 3.489 -1.475 -1.662 0.00 0.00 0 -ATOM 71 H 1 1 4.161 -1.719 -1.143 0.00 0.00 0 -ATOM 72 H 1 1 3.659 -0.498 -1.725 0.00 0.00 0 -ATOM 73 O 1 1 -5.919 1.420 -5.385 0.00 0.00 0 -ATOM 74 H 1 1 -6.189 0.517 -5.372 0.00 0.00 0 -ATOM 75 H 1 1 -5.851 1.436 -6.388 0.00 0.00 0 -ATOM 76 O 1 1 -3.734 2.706 -4.552 0.00 0.00 0 -ATOM 77 H 1 1 -4.516 2.327 -4.940 0.00 0.00 0 -ATOM 78 H 1 1 -2.961 2.054 -4.885 0.00 0.00 0 -ATOM 79 O 1 1 -5.627 1.423 -1.375 0.00 0.00 0 -ATOM 80 H 1 1 -5.626 0.528 -1.752 0.00 0.00 0 -ATOM 81 H 1 1 -6.458 1.800 -1.750 0.00 0.00 0 -ATOM 82 O 1 1 -3.293 2.551 -1.844 0.00 0.00 0 -ATOM 83 H 1 1 -3.295 2.495 -2.802 0.00 0.00 0 -ATOM 84 H 1 1 -4.189 2.151 -1.753 0.00 0.00 0 -ATOM 85 O 1 1 -3.363 5.368 -5.015 0.00 0.00 0 -ATOM 86 H 1 1 -3.699 4.562 -4.717 0.00 0.00 0 -ATOM 87 H 1 1 -4.097 5.649 -4.570 0.00 0.00 0 -ATOM 88 O 1 1 -5.664 6.815 -4.381 0.00 0.00 0 -ATOM 89 H 1 1 -5.568 7.685 -4.750 0.00 0.00 0 -ATOM 90 H 1 1 -5.546 6.955 -3.419 0.00 0.00 0 -ATOM 91 O 1 1 -3.375 5.139 -1.304 0.00 0.00 0 -ATOM 92 H 1 1 -3.134 4.160 -1.428 0.00 0.00 0 -ATOM 93 H 1 1 -2.494 5.569 -1.511 0.00 0.00 0 -ATOM 94 O 1 1 -5.379 6.837 -1.784 0.00 0.00 0 -ATOM 95 H 1 1 -5.158 7.692 -1.695 0.00 0.00 0 -ATOM 96 H 1 1 -4.532 6.381 -1.504 0.00 0.00 0 -ATOM 97 O 1 1 -1.669 1.290 -5.232 0.00 0.00 0 -ATOM 98 H 1 1 -1.681 0.274 -5.124 0.00 0.00 0 -ATOM 99 H 1 1 -1.512 1.289 -6.206 0.00 0.00 0 -ATOM 100 O 1 1 1.019 2.194 -4.829 0.00 0.00 0 -ATOM 101 H 1 1 0.111 2.045 -5.075 0.00 0.00 0 -ATOM 102 H 1 1 1.016 3.131 -5.045 0.00 0.00 0 -ATOM 103 O 1 1 -1.023 1.512 -1.077 0.00 0.00 0 -ATOM 104 H 1 1 -1.838 1.929 -1.488 0.00 0.00 0 -ATOM 105 H 1 1 -0.310 2.130 -1.373 0.00 0.00 0 -ATOM 106 O 1 1 1.341 2.658 -2.099 0.00 0.00 0 -ATOM 107 H 1 1 1.145 2.659 -3.077 0.00 0.00 0 -ATOM 108 H 1 1 1.285 3.700 -2.037 0.00 0.00 0 -ATOM 109 O 1 1 1.032 4.982 -4.843 0.00 0.00 0 -ATOM 110 H 1 1 0.349 5.783 -4.593 0.00 0.00 0 -ATOM 111 H 1 1 1.808 5.498 -4.585 0.00 0.00 0 -ATOM 112 O 1 1 -0.905 6.592 -4.635 0.00 0.00 0 -ATOM 113 H 1 1 -1.158 7.613 -4.794 0.00 0.00 0 -ATOM 114 H 1 1 -1.726 6.172 -4.967 0.00 0.00 0 -ATOM 115 O 1 1 1.140 5.160 -1.580 0.00 0.00 0 -ATOM 116 H 1 1 0.272 5.631 -1.653 0.00 0.00 0 -ATOM 117 H 1 1 1.116 5.138 -0.638 0.00 0.00 0 -ATOM 118 O 1 1 -1.099 6.504 -1.797 0.00 0.00 0 -ATOM 119 H 1 1 -1.130 7.418 -1.652 0.00 0.00 0 -ATOM 120 H 1 1 -0.818 6.462 -2.757 0.00 0.00 0 -ATOM 121 O 1 1 3.548 1.263 -4.992 0.00 0.00 0 -ATOM 122 H 1 1 3.473 0.257 -4.903 0.00 0.00 0 -ATOM 123 H 1 1 2.670 1.493 -4.910 0.00 0.00 0 -ATOM 124 O 1 1 5.780 2.835 -4.382 0.00 0.00 0 -ATOM 125 H 1 1 6.423 2.277 -4.860 0.00 0.00 0 -ATOM 126 H 1 1 4.927 2.532 -4.732 0.00 0.00 0 -ATOM 127 O 1 1 3.664 1.142 -1.144 0.00 0.00 0 -ATOM 128 H 1 1 2.923 1.503 -1.508 0.00 0.00 0 -ATOM 129 H 1 1 4.298 1.933 -1.370 0.00 0.00 0 -ATOM 130 O 1 1 5.566 2.809 -1.775 0.00 0.00 0 -ATOM 131 H 1 1 5.729 2.773 -2.751 0.00 0.00 0 -ATOM 132 H 1 1 5.667 3.800 -1.658 0.00 0.00 0 -ATOM 133 O 1 1 5.970 5.504 -5.250 0.00 0.00 0 -ATOM 134 H 1 1 6.692 6.145 -4.975 0.00 0.00 0 -ATOM 135 H 1 1 6.251 4.640 -4.850 0.00 0.00 0 -ATOM 136 O 1 1 3.408 6.431 -4.700 0.00 0.00 0 -ATOM 137 H 1 1 3.590 7.353 -4.956 0.00 0.00 0 -ATOM 138 H 1 1 4.277 6.132 -5.019 0.00 0.00 0 -ATOM 139 O 1 1 5.858 5.946 -0.989 0.00 0.00 0 -ATOM 140 H 1 1 6.690 6.393 -1.391 0.00 0.00 0 -ATOM 141 H 1 1 5.074 6.495 -1.398 0.00 0.00 0 -ATOM 142 O 1 1 3.525 6.857 -1.960 0.00 0.00 0 -ATOM 143 H 1 1 2.916 6.269 -1.535 0.00 0.00 0 -ATOM 144 H 1 1 3.455 6.471 -2.896 0.00 0.00 0 -ATOM 145 O 1 1 -5.888 -6.767 0.734 0.00 0.00 0 -ATOM 146 H 1 1 -6.663 -6.336 1.290 0.00 0.00 0 -ATOM 147 H 1 1 -5.873 -7.702 1.207 0.00 0.00 0 -ATOM 148 O 1 1 -3.728 -5.181 1.757 0.00 0.00 0 -ATOM 149 H 1 1 -4.415 -5.597 1.236 0.00 0.00 0 -ATOM 150 H 1 1 -2.946 -5.749 1.643 0.00 0.00 0 -ATOM 151 O 1 1 -5.757 -6.640 5.318 0.00 0.00 0 -ATOM 152 H 1 1 -5.659 -6.342 6.259 0.00 0.00 0 -ATOM 153 H 1 1 -6.392 -5.996 4.825 0.00 0.00 0 -ATOM 154 O 1 1 -3.664 -4.869 4.289 0.00 0.00 0 -ATOM 155 H 1 1 -3.677 -5.043 3.351 0.00 0.00 0 -ATOM 156 H 1 1 -4.309 -5.515 4.589 0.00 0.00 0 -ATOM 157 O 1 1 -3.429 -2.687 1.325 0.00 0.00 0 -ATOM 158 H 1 1 -3.423 -3.706 1.659 0.00 0.00 0 -ATOM 159 H 1 1 -2.742 -2.339 1.874 0.00 0.00 0 -ATOM 160 O 1 1 -5.624 -1.425 1.671 0.00 0.00 0 -ATOM 161 H 1 1 -4.746 -1.869 1.426 0.00 0.00 0 -ATOM 162 H 1 1 -5.518 -0.525 1.310 0.00 0.00 0 -ATOM 163 O 1 1 -3.523 -2.378 5.064 0.00 0.00 0 -ATOM 164 H 1 1 -3.538 -3.236 4.590 0.00 0.00 0 -ATOM 165 H 1 1 -2.664 -2.155 4.751 0.00 0.00 0 -ATOM 166 O 1 1 -5.779 -1.088 4.348 0.00 0.00 0 -ATOM 167 H 1 1 -5.804 -1.076 3.420 0.00 0.00 0 -ATOM 168 H 1 1 -4.943 -1.545 4.618 0.00 0.00 0 -ATOM 169 O 1 1 -1.646 -6.864 1.975 0.00 0.00 0 -ATOM 170 H 1 1 -0.723 -6.714 2.173 0.00 0.00 0 -ATOM 171 H 1 1 -1.598 -7.792 2.145 0.00 0.00 0 -ATOM 172 O 1 1 0.997 -5.493 1.939 0.00 0.00 0 -ATOM 173 H 1 1 1.078 -5.447 2.970 0.00 0.00 0 -ATOM 174 H 1 1 1.888 -5.785 1.811 0.00 0.00 0 -ATOM 175 O 1 1 -1.404 -6.231 5.136 0.00 0.00 0 -ATOM 176 H 1 1 -2.090 -5.672 4.635 0.00 0.00 0 -ATOM 177 H 1 1 -1.493 -7.221 4.945 0.00 0.00 0 -ATOM 178 O 1 1 1.052 -5.230 4.707 0.00 0.00 0 -ATOM 179 H 1 1 0.113 -5.610 4.887 0.00 0.00 0 -ATOM 180 H 1 1 1.159 -4.237 5.043 0.00 0.00 0 -ATOM 181 O 1 1 1.058 -2.946 1.281 0.00 0.00 0 -ATOM 182 H 1 1 1.108 -2.847 0.361 0.00 0.00 0 -ATOM 183 H 1 1 1.153 -3.829 1.574 0.00 0.00 0 -ATOM 184 O 1 1 -1.081 -1.672 2.126 0.00 0.00 0 -ATOM 185 H 1 1 -0.360 -2.214 1.697 0.00 0.00 0 -ATOM 186 H 1 1 -1.097 -0.748 1.587 0.00 0.00 0 -ATOM 187 O 1 1 1.006 -2.774 5.266 0.00 0.00 0 -ATOM 188 H 1 1 0.272 -2.131 4.915 0.00 0.00 0 -ATOM 189 H 1 1 1.667 -2.133 4.952 0.00 0.00 0 -ATOM 190 O 1 1 -0.905 -1.019 4.563 0.00 0.00 0 -ATOM 191 H 1 1 -0.951 -1.172 3.561 0.00 0.00 0 -ATOM 192 H 1 1 -0.891 -0.125 4.652 0.00 0.00 0 -ATOM 193 O 1 1 3.364 -6.556 1.296 0.00 0.00 0 -ATOM 194 H 1 1 4.214 -6.228 1.724 0.00 0.00 0 -ATOM 195 H 1 1 3.266 -7.498 1.666 0.00 0.00 0 -ATOM 196 O 1 1 5.622 -5.530 1.883 0.00 0.00 0 -ATOM 197 H 1 1 5.620 -5.312 2.858 0.00 0.00 0 -ATOM 198 H 1 1 5.706 -4.675 1.479 0.00 0.00 0 -ATOM 199 O 1 1 3.436 -6.187 5.160 0.00 0.00 0 -ATOM 200 H 1 1 2.432 -5.826 4.996 0.00 0.00 0 -ATOM 201 H 1 1 3.345 -7.172 4.863 0.00 0.00 0 -ATOM 202 O 1 1 5.534 -5.031 4.399 0.00 0.00 0 -ATOM 203 H 1 1 4.839 -5.584 4.827 0.00 0.00 0 -ATOM 204 H 1 1 5.296 -4.112 4.534 0.00 0.00 0 -ATOM 205 O 1 1 5.685 -3.022 1.318 0.00 0.00 0 -ATOM 206 H 1 1 6.461 -2.408 1.519 0.00 0.00 0 -ATOM 207 H 1 1 4.936 -2.469 1.563 0.00 0.00 0 -ATOM 208 O 1 1 3.316 -1.702 1.932 0.00 0.00 0 -ATOM 209 H 1 1 2.677 -2.403 1.778 0.00 0.00 0 -ATOM 210 H 1 1 2.980 -1.511 2.848 0.00 0.00 0 -ATOM 211 O 1 1 5.444 -2.150 5.270 0.00 0.00 0 -ATOM 212 H 1 1 5.602 -2.507 6.142 0.00 0.00 0 -ATOM 213 H 1 1 6.304 -1.762 4.974 0.00 0.00 0 -ATOM 214 O 1 1 2.956 -1.137 4.650 0.00 0.00 0 -ATOM 215 H 1 1 3.790 -1.414 5.057 0.00 0.00 0 -ATOM 216 H 1 1 2.954 -0.174 4.816 0.00 0.00 0 -ATOM 217 O 1 1 -5.562 1.141 1.167 0.00 0.00 0 -ATOM 218 H 1 1 -5.572 1.419 0.179 0.00 0.00 0 -ATOM 219 H 1 1 -6.387 1.671 1.391 0.00 0.00 0 -ATOM 220 O 1 1 -3.368 2.360 1.981 0.00 0.00 0 -ATOM 221 H 1 1 -4.159 1.820 1.695 0.00 0.00 0 -ATOM 222 H 1 1 -2.746 1.767 1.535 0.00 0.00 0 -ATOM 223 O 1 1 -5.715 1.444 5.016 0.00 0.00 0 -ATOM 224 H 1 1 -5.820 0.493 4.743 0.00 0.00 0 -ATOM 225 H 1 1 -6.567 1.792 4.684 0.00 0.00 0 -ATOM 226 O 1 1 -3.401 2.678 4.539 0.00 0.00 0 -ATOM 227 H 1 1 -3.355 2.450 3.491 0.00 0.00 0 -ATOM 228 H 1 1 -4.255 2.147 4.705 0.00 0.00 0 -ATOM 229 O 1 1 -3.566 4.985 1.428 0.00 0.00 0 -ATOM 230 H 1 1 -3.557 5.014 0.434 0.00 0.00 0 -ATOM 231 H 1 1 -3.543 4.012 1.688 0.00 0.00 0 -ATOM 232 O 1 1 -5.700 6.524 1.795 0.00 0.00 0 -ATOM 233 H 1 1 -4.828 6.071 1.533 0.00 0.00 0 -ATOM 234 H 1 1 -5.579 6.669 2.762 0.00 0.00 0 -ATOM 235 O 1 1 -3.276 5.221 5.399 0.00 0.00 0 -ATOM 236 H 1 1 -3.156 5.270 6.381 0.00 0.00 0 -ATOM 237 H 1 1 -3.265 4.272 5.070 0.00 0.00 0 -ATOM 238 O 1 1 -5.460 6.610 4.357 0.00 0.00 0 -ATOM 239 H 1 1 -5.617 7.325 4.931 0.00 0.00 0 -ATOM 240 H 1 1 -4.603 6.435 4.634 0.00 0.00 0 -ATOM 241 O 1 1 -1.245 0.774 1.331 0.00 0.00 0 -ATOM 242 H 1 1 -1.329 1.139 0.352 0.00 0.00 0 -ATOM 243 H 1 1 -0.366 1.133 1.504 0.00 0.00 0 -ATOM 244 O 1 1 0.902 2.198 1.888 0.00 0.00 0 -ATOM 245 H 1 1 1.065 2.399 2.827 0.00 0.00 0 -ATOM 246 H 1 1 1.736 1.759 1.632 0.00 0.00 0 -ATOM 247 O 1 1 -0.770 1.404 5.081 0.00 0.00 0 -ATOM 248 H 1 1 -1.564 1.826 4.812 0.00 0.00 0 -ATOM 249 H 1 1 -0.170 2.132 5.003 0.00 0.00 0 -ATOM 250 O 1 1 1.527 2.871 4.204 0.00 0.00 0 -ATOM 251 H 1 1 1.690 3.787 4.489 0.00 0.00 0 -ATOM 252 H 1 1 2.318 2.466 4.634 0.00 0.00 0 -ATOM 253 O 1 1 1.255 4.938 1.030 0.00 0.00 0 -ATOM 254 H 1 1 1.143 4.006 1.275 0.00 0.00 0 -ATOM 255 H 1 1 0.488 5.333 1.351 0.00 0.00 0 -ATOM 256 O 1 1 -1.077 6.041 1.999 0.00 0.00 0 -ATOM 257 H 1 1 -1.914 5.610 1.913 0.00 0.00 0 -ATOM 258 H 1 1 -1.256 6.263 2.991 0.00 0.00 0 -ATOM 259 O 1 1 1.518 5.191 5.385 0.00 0.00 0 -ATOM 260 H 1 1 1.490 4.992 6.268 0.00 0.00 0 -ATOM 261 H 1 1 2.205 5.993 5.343 0.00 0.00 0 -ATOM 262 O 1 1 -1.097 6.449 4.538 0.00 0.00 0 -ATOM 263 H 1 1 -1.666 5.940 5.070 0.00 0.00 0 -ATOM 264 H 1 1 -0.218 6.138 4.910 0.00 0.00 0 -ATOM 265 O 1 1 3.268 0.975 1.392 0.00 0.00 0 -ATOM 266 H 1 1 3.402 0.993 0.365 0.00 0.00 0 -ATOM 267 H 1 1 3.337 -0.040 1.581 0.00 0.00 0 -ATOM 268 O 1 1 5.628 2.636 1.720 0.00 0.00 0 -ATOM 269 H 1 1 4.861 2.097 1.619 0.00 0.00 0 -ATOM 270 H 1 1 5.401 3.488 1.257 0.00 0.00 0 -ATOM 271 O 1 1 3.337 1.708 5.419 0.00 0.00 0 -ATOM 272 H 1 1 3.604 1.444 6.379 0.00 0.00 0 -ATOM 273 H 1 1 4.232 1.978 5.034 0.00 0.00 0 -ATOM 274 O 1 1 5.543 2.594 4.410 0.00 0.00 0 -ATOM 275 H 1 1 5.538 2.700 3.431 0.00 0.00 0 -ATOM 276 H 1 1 5.803 3.508 4.605 0.00 0.00 0 -ATOM 277 O 1 1 5.281 5.118 1.417 0.00 0.00 0 -ATOM 278 H 1 1 5.616 5.286 0.504 0.00 0.00 0 -ATOM 279 H 1 1 6.176 5.455 1.789 0.00 0.00 0 -ATOM 280 O 1 1 3.307 6.482 2.108 0.00 0.00 0 -ATOM 281 H 1 1 2.760 5.892 1.585 0.00 0.00 0 -ATOM 282 H 1 1 4.189 5.769 2.005 0.00 0.00 0 -ATOM 283 O 1 1 5.921 5.168 5.067 0.00 0.00 0 -ATOM 284 H 1 1 6.044 5.235 6.089 0.00 0.00 0 -ATOM 285 H 1 1 6.599 5.705 4.686 0.00 0.00 0 -ATOM 286 O 1 1 3.555 6.967 4.560 0.00 0.00 0 -ATOM 287 H 1 1 3.448 6.670 3.631 0.00 0.00 0 -ATOM 288 H 1 1 4.218 6.325 4.649 0.00 0.00 0 -END -TITLE Step: 220 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.852 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.528 -6.342 -4.952 0.00 0.00 0 -ATOM 2 H 1 1 -4.868 -5.690 -4.757 0.00 0.00 0 -ATOM 3 H 1 1 -6.293 -5.897 -4.622 0.00 0.00 0 -ATOM 4 O 1 1 -3.221 -4.856 -4.442 0.00 0.00 0 -ATOM 5 H 1 1 -3.138 -4.900 -3.416 0.00 0.00 0 -ATOM 6 H 1 1 -3.409 -3.894 -4.659 0.00 0.00 0 -ATOM 7 O 1 1 -5.356 -5.965 -1.569 0.00 0.00 0 -ATOM 8 H 1 1 -6.361 -5.690 -1.832 0.00 0.00 0 -ATOM 9 H 1 1 -5.708 -6.041 -0.592 0.00 0.00 0 -ATOM 10 O 1 1 -2.892 -5.213 -1.850 0.00 0.00 0 -ATOM 11 H 1 1 -3.786 -5.640 -1.661 0.00 0.00 0 -ATOM 12 H 1 1 -3.130 -4.283 -1.574 0.00 0.00 0 -ATOM 13 O 1 1 -3.347 -2.299 -5.072 0.00 0.00 0 -ATOM 14 H 1 1 -2.440 -1.868 -4.883 0.00 0.00 0 -ATOM 15 H 1 1 -3.395 -2.010 -6.018 0.00 0.00 0 -ATOM 16 O 1 1 -5.768 -1.733 -4.566 0.00 0.00 0 -ATOM 17 H 1 1 -4.727 -1.858 -4.709 0.00 0.00 0 -ATOM 18 H 1 1 -5.576 -1.490 -3.711 0.00 0.00 0 -ATOM 19 O 1 1 -3.232 -2.670 -1.288 0.00 0.00 0 -ATOM 20 H 1 1 -2.404 -2.249 -1.571 0.00 0.00 0 -ATOM 21 H 1 1 -3.175 -2.620 -0.293 0.00 0.00 0 -ATOM 22 O 1 1 -5.491 -1.404 -1.971 0.00 0.00 0 -ATOM 23 H 1 1 -4.826 -2.049 -1.626 0.00 0.00 0 -ATOM 24 H 1 1 -6.301 -1.902 -1.839 0.00 0.00 0 -ATOM 25 O 1 1 -1.352 -6.439 -5.173 0.00 0.00 0 -ATOM 26 H 1 1 -2.191 -5.953 -4.852 0.00 0.00 0 -ATOM 27 H 1 1 -1.356 -6.179 -6.113 0.00 0.00 0 -ATOM 28 O 1 1 1.021 -5.304 -4.682 0.00 0.00 0 -ATOM 29 H 1 1 0.254 -5.776 -4.943 0.00 0.00 0 -ATOM 30 H 1 1 0.963 -5.331 -3.655 0.00 0.00 0 -ATOM 31 O 1 1 -0.979 -6.618 -1.155 0.00 0.00 0 -ATOM 32 H 1 1 -1.736 -5.955 -1.485 0.00 0.00 0 -ATOM 33 H 1 1 -1.050 -6.546 -0.265 0.00 0.00 0 -ATOM 34 O 1 1 1.007 -5.253 -2.099 0.00 0.00 0 -ATOM 35 H 1 1 0.333 -5.944 -1.696 0.00 0.00 0 -ATOM 36 H 1 1 1.891 -5.675 -1.691 0.00 0.00 0 -ATOM 37 O 1 1 1.511 -2.465 -4.949 0.00 0.00 0 -ATOM 38 H 1 1 1.519 -3.447 -4.849 0.00 0.00 0 -ATOM 39 H 1 1 1.371 -2.481 -5.892 0.00 0.00 0 -ATOM 40 O 1 1 -1.021 -1.226 -4.663 0.00 0.00 0 -ATOM 41 H 1 1 -0.146 -1.499 -4.735 0.00 0.00 0 -ATOM 42 H 1 1 -1.030 -1.289 -3.691 0.00 0.00 0 -ATOM 43 O 1 1 1.077 -2.883 -1.265 0.00 0.00 0 -ATOM 44 H 1 1 1.155 -3.739 -1.768 0.00 0.00 0 -ATOM 45 H 1 1 1.876 -2.447 -1.657 0.00 0.00 0 -ATOM 46 O 1 1 -0.897 -1.194 -2.005 0.00 0.00 0 -ATOM 47 H 1 1 -0.036 -1.773 -1.586 0.00 0.00 0 -ATOM 48 H 1 1 -0.736 -0.362 -1.581 0.00 0.00 0 -ATOM 49 O 1 1 3.251 -6.580 -5.191 0.00 0.00 0 -ATOM 50 H 1 1 2.500 -5.961 -5.007 0.00 0.00 0 -ATOM 51 H 1 1 3.390 -6.434 -6.170 0.00 0.00 0 -ATOM 52 O 1 1 5.540 -5.376 -4.518 0.00 0.00 0 -ATOM 53 H 1 1 4.556 -5.649 -4.778 0.00 0.00 0 -ATOM 54 H 1 1 5.548 -4.419 -4.771 0.00 0.00 0 -ATOM 55 O 1 1 3.182 -6.294 -1.498 0.00 0.00 0 -ATOM 56 H 1 1 3.370 -7.256 -1.570 0.00 0.00 0 -ATOM 57 H 1 1 3.177 -6.173 -0.554 0.00 0.00 0 -ATOM 58 O 1 1 5.700 -5.366 -1.924 0.00 0.00 0 -ATOM 59 H 1 1 5.826 -5.460 -2.835 0.00 0.00 0 -ATOM 60 H 1 1 4.753 -5.665 -1.862 0.00 0.00 0 -ATOM 61 O 1 1 5.560 -2.959 -5.163 0.00 0.00 0 -ATOM 62 H 1 1 6.405 -2.422 -4.942 0.00 0.00 0 -ATOM 63 H 1 1 4.735 -2.360 -4.880 0.00 0.00 0 -ATOM 64 O 1 1 3.654 -1.263 -4.479 0.00 0.00 0 -ATOM 65 H 1 1 2.772 -1.784 -4.618 0.00 0.00 0 -ATOM 66 H 1 1 3.495 -1.274 -3.530 0.00 0.00 0 -ATOM 67 O 1 1 5.829 -2.756 -1.262 0.00 0.00 0 -ATOM 68 H 1 1 5.711 -3.771 -1.427 0.00 0.00 0 -ATOM 69 H 1 1 5.573 -2.791 -0.314 0.00 0.00 0 -ATOM 70 O 1 1 3.489 -1.472 -1.667 0.00 0.00 0 -ATOM 71 H 1 1 4.187 -1.720 -1.072 0.00 0.00 0 -ATOM 72 H 1 1 3.657 -0.524 -1.762 0.00 0.00 0 -ATOM 73 O 1 1 -5.922 1.426 -5.368 0.00 0.00 0 -ATOM 74 H 1 1 -6.213 0.481 -5.303 0.00 0.00 0 -ATOM 75 H 1 1 -5.831 1.510 -6.327 0.00 0.00 0 -ATOM 76 O 1 1 -3.732 2.703 -4.540 0.00 0.00 0 -ATOM 77 H 1 1 -4.481 2.333 -4.962 0.00 0.00 0 -ATOM 78 H 1 1 -2.977 2.119 -4.886 0.00 0.00 0 -ATOM 79 O 1 1 -5.634 1.439 -1.372 0.00 0.00 0 -ATOM 80 H 1 1 -5.630 0.523 -1.699 0.00 0.00 0 -ATOM 81 H 1 1 -6.431 1.826 -1.779 0.00 0.00 0 -ATOM 82 O 1 1 -3.286 2.543 -1.815 0.00 0.00 0 -ATOM 83 H 1 1 -3.237 2.617 -2.827 0.00 0.00 0 -ATOM 84 H 1 1 -4.187 2.130 -1.660 0.00 0.00 0 -ATOM 85 O 1 1 -3.340 5.375 -4.990 0.00 0.00 0 -ATOM 86 H 1 1 -3.777 4.443 -4.724 0.00 0.00 0 -ATOM 87 H 1 1 -4.137 5.676 -4.556 0.00 0.00 0 -ATOM 88 O 1 1 -5.653 6.801 -4.379 0.00 0.00 0 -ATOM 89 H 1 1 -5.467 7.647 -4.753 0.00 0.00 0 -ATOM 90 H 1 1 -5.535 6.992 -3.475 0.00 0.00 0 -ATOM 91 O 1 1 -3.371 5.152 -1.295 0.00 0.00 0 -ATOM 92 H 1 1 -3.159 4.228 -1.438 0.00 0.00 0 -ATOM 93 H 1 1 -2.560 5.522 -1.511 0.00 0.00 0 -ATOM 94 O 1 1 -5.374 6.830 -1.790 0.00 0.00 0 -ATOM 95 H 1 1 -5.149 7.792 -1.680 0.00 0.00 0 -ATOM 96 H 1 1 -4.497 6.339 -1.516 0.00 0.00 0 -ATOM 97 O 1 1 -1.688 1.296 -5.197 0.00 0.00 0 -ATOM 98 H 1 1 -1.695 0.328 -5.146 0.00 0.00 0 -ATOM 99 H 1 1 -1.470 1.272 -6.196 0.00 0.00 0 -ATOM 100 O 1 1 1.020 2.202 -4.819 0.00 0.00 0 -ATOM 101 H 1 1 0.040 2.036 -5.073 0.00 0.00 0 -ATOM 102 H 1 1 1.098 3.169 -5.024 0.00 0.00 0 -ATOM 103 O 1 1 -1.007 1.496 -1.094 0.00 0.00 0 -ATOM 104 H 1 1 -1.850 1.969 -1.431 0.00 0.00 0 -ATOM 105 H 1 1 -0.306 2.168 -1.231 0.00 0.00 0 -ATOM 106 O 1 1 1.360 2.658 -2.087 0.00 0.00 0 -ATOM 107 H 1 1 1.174 2.621 -3.050 0.00 0.00 0 -ATOM 108 H 1 1 1.352 3.690 -1.994 0.00 0.00 0 -ATOM 109 O 1 1 1.011 4.989 -4.795 0.00 0.00 0 -ATOM 110 H 1 1 0.379 5.714 -4.575 0.00 0.00 0 -ATOM 111 H 1 1 1.841 5.449 -4.567 0.00 0.00 0 -ATOM 112 O 1 1 -0.899 6.596 -4.609 0.00 0.00 0 -ATOM 113 H 1 1 -1.198 7.482 -4.724 0.00 0.00 0 -ATOM 114 H 1 1 -1.692 6.177 -4.880 0.00 0.00 0 -ATOM 115 O 1 1 1.154 5.130 -1.600 0.00 0.00 0 -ATOM 116 H 1 1 0.254 5.532 -1.697 0.00 0.00 0 -ATOM 117 H 1 1 1.151 5.124 -0.615 0.00 0.00 0 -ATOM 118 O 1 1 -1.086 6.508 -1.782 0.00 0.00 0 -ATOM 119 H 1 1 -1.083 7.439 -1.659 0.00 0.00 0 -ATOM 120 H 1 1 -0.863 6.418 -2.740 0.00 0.00 0 -ATOM 121 O 1 1 3.553 1.253 -4.962 0.00 0.00 0 -ATOM 122 H 1 1 3.522 0.293 -4.889 0.00 0.00 0 -ATOM 123 H 1 1 2.636 1.588 -5.001 0.00 0.00 0 -ATOM 124 O 1 1 5.778 2.827 -4.396 0.00 0.00 0 -ATOM 125 H 1 1 6.459 2.268 -4.833 0.00 0.00 0 -ATOM 126 H 1 1 4.914 2.527 -4.663 0.00 0.00 0 -ATOM 127 O 1 1 3.672 1.140 -1.156 0.00 0.00 0 -ATOM 128 H 1 1 2.900 1.611 -1.551 0.00 0.00 0 -ATOM 129 H 1 1 4.207 1.872 -1.308 0.00 0.00 0 -ATOM 130 O 1 1 5.544 2.805 -1.758 0.00 0.00 0 -ATOM 131 H 1 1 5.694 2.844 -2.762 0.00 0.00 0 -ATOM 132 H 1 1 5.623 3.734 -1.657 0.00 0.00 0 -ATOM 133 O 1 1 5.970 5.515 -5.235 0.00 0.00 0 -ATOM 134 H 1 1 6.639 6.118 -4.915 0.00 0.00 0 -ATOM 135 H 1 1 6.138 4.647 -4.774 0.00 0.00 0 -ATOM 136 O 1 1 3.411 6.439 -4.689 0.00 0.00 0 -ATOM 137 H 1 1 3.510 7.362 -4.959 0.00 0.00 0 -ATOM 138 H 1 1 4.286 5.998 -5.014 0.00 0.00 0 -ATOM 139 O 1 1 5.876 5.949 -1.007 0.00 0.00 0 -ATOM 140 H 1 1 6.658 6.412 -1.395 0.00 0.00 0 -ATOM 141 H 1 1 5.151 6.442 -1.323 0.00 0.00 0 -ATOM 142 O 1 1 3.519 6.828 -1.959 0.00 0.00 0 -ATOM 143 H 1 1 2.902 6.254 -1.550 0.00 0.00 0 -ATOM 144 H 1 1 3.404 6.423 -2.903 0.00 0.00 0 -ATOM 145 O 1 1 -5.887 -6.775 0.754 0.00 0.00 0 -ATOM 146 H 1 1 -6.639 -6.464 1.301 0.00 0.00 0 -ATOM 147 H 1 1 -5.924 -7.751 1.162 0.00 0.00 0 -ATOM 148 O 1 1 -3.726 -5.201 1.758 0.00 0.00 0 -ATOM 149 H 1 1 -4.425 -5.668 1.289 0.00 0.00 0 -ATOM 150 H 1 1 -2.940 -5.705 1.694 0.00 0.00 0 -ATOM 151 O 1 1 -5.756 -6.642 5.288 0.00 0.00 0 -ATOM 152 H 1 1 -5.706 -6.454 6.223 0.00 0.00 0 -ATOM 153 H 1 1 -6.461 -6.018 4.875 0.00 0.00 0 -ATOM 154 O 1 1 -3.647 -4.887 4.264 0.00 0.00 0 -ATOM 155 H 1 1 -3.710 -5.035 3.305 0.00 0.00 0 -ATOM 156 H 1 1 -4.281 -5.530 4.563 0.00 0.00 0 -ATOM 157 O 1 1 -3.428 -2.677 1.342 0.00 0.00 0 -ATOM 158 H 1 1 -3.530 -3.606 1.525 0.00 0.00 0 -ATOM 159 H 1 1 -2.697 -2.310 1.836 0.00 0.00 0 -ATOM 160 O 1 1 -5.631 -1.428 1.651 0.00 0.00 0 -ATOM 161 H 1 1 -4.793 -1.878 1.404 0.00 0.00 0 -ATOM 162 H 1 1 -5.520 -0.472 1.345 0.00 0.00 0 -ATOM 163 O 1 1 -3.526 -2.377 5.050 0.00 0.00 0 -ATOM 164 H 1 1 -3.488 -3.213 4.570 0.00 0.00 0 -ATOM 165 H 1 1 -2.662 -2.092 4.765 0.00 0.00 0 -ATOM 166 O 1 1 -5.775 -1.103 4.355 0.00 0.00 0 -ATOM 167 H 1 1 -5.782 -1.125 3.367 0.00 0.00 0 -ATOM 168 H 1 1 -5.005 -1.509 4.656 0.00 0.00 0 -ATOM 169 O 1 1 -1.629 -6.849 1.980 0.00 0.00 0 -ATOM 170 H 1 1 -0.684 -6.702 2.171 0.00 0.00 0 -ATOM 171 H 1 1 -1.542 -7.833 2.093 0.00 0.00 0 -ATOM 172 O 1 1 0.994 -5.488 1.913 0.00 0.00 0 -ATOM 173 H 1 1 0.989 -5.428 2.859 0.00 0.00 0 -ATOM 174 H 1 1 1.888 -5.835 1.737 0.00 0.00 0 -ATOM 175 O 1 1 -1.405 -6.215 5.136 0.00 0.00 0 -ATOM 176 H 1 1 -2.036 -5.674 4.620 0.00 0.00 0 -ATOM 177 H 1 1 -1.519 -7.150 4.955 0.00 0.00 0 -ATOM 178 O 1 1 1.067 -5.232 4.715 0.00 0.00 0 -ATOM 179 H 1 1 0.115 -5.560 4.826 0.00 0.00 0 -ATOM 180 H 1 1 1.139 -4.263 4.993 0.00 0.00 0 -ATOM 181 O 1 1 1.054 -2.961 1.279 0.00 0.00 0 -ATOM 182 H 1 1 1.098 -2.765 0.336 0.00 0.00 0 -ATOM 183 H 1 1 1.181 -3.873 1.512 0.00 0.00 0 -ATOM 184 O 1 1 -1.084 -1.675 2.114 0.00 0.00 0 -ATOM 185 H 1 1 -0.209 -2.102 1.600 0.00 0.00 0 -ATOM 186 H 1 1 -1.119 -0.794 1.597 0.00 0.00 0 -ATOM 187 O 1 1 1.010 -2.798 5.236 0.00 0.00 0 -ATOM 188 H 1 1 0.291 -2.136 4.910 0.00 0.00 0 -ATOM 189 H 1 1 1.683 -2.052 4.854 0.00 0.00 0 -ATOM 190 O 1 1 -0.926 -1.021 4.549 0.00 0.00 0 -ATOM 191 H 1 1 -1.018 -1.192 3.646 0.00 0.00 0 -ATOM 192 H 1 1 -0.864 0.001 4.649 0.00 0.00 0 -ATOM 193 O 1 1 3.347 -6.547 1.313 0.00 0.00 0 -ATOM 194 H 1 1 4.187 -6.254 1.668 0.00 0.00 0 -ATOM 195 H 1 1 3.243 -7.506 1.693 0.00 0.00 0 -ATOM 196 O 1 1 5.635 -5.540 1.871 0.00 0.00 0 -ATOM 197 H 1 1 5.656 -5.386 2.864 0.00 0.00 0 -ATOM 198 H 1 1 5.820 -4.602 1.491 0.00 0.00 0 -ATOM 199 O 1 1 3.435 -6.188 5.141 0.00 0.00 0 -ATOM 200 H 1 1 2.508 -5.880 4.890 0.00 0.00 0 -ATOM 201 H 1 1 3.324 -7.166 4.738 0.00 0.00 0 -ATOM 202 O 1 1 5.541 -5.026 4.394 0.00 0.00 0 -ATOM 203 H 1 1 4.766 -5.591 4.790 0.00 0.00 0 -ATOM 204 H 1 1 5.178 -4.063 4.457 0.00 0.00 0 -ATOM 205 O 1 1 5.693 -3.026 1.328 0.00 0.00 0 -ATOM 206 H 1 1 6.574 -2.405 1.453 0.00 0.00 0 -ATOM 207 H 1 1 4.888 -2.502 1.507 0.00 0.00 0 -ATOM 208 O 1 1 3.295 -1.692 1.928 0.00 0.00 0 -ATOM 209 H 1 1 2.679 -2.370 1.693 0.00 0.00 0 -ATOM 210 H 1 1 3.043 -1.473 2.861 0.00 0.00 0 -ATOM 211 O 1 1 5.434 -2.151 5.213 0.00 0.00 0 -ATOM 212 H 1 1 5.544 -2.543 6.144 0.00 0.00 0 -ATOM 213 H 1 1 6.291 -1.776 5.015 0.00 0.00 0 -ATOM 214 O 1 1 2.959 -1.144 4.646 0.00 0.00 0 -ATOM 215 H 1 1 3.710 -1.470 5.121 0.00 0.00 0 -ATOM 216 H 1 1 3.032 -0.197 4.827 0.00 0.00 0 -ATOM 217 O 1 1 -5.556 1.155 1.170 0.00 0.00 0 -ATOM 218 H 1 1 -5.564 1.398 0.237 0.00 0.00 0 -ATOM 219 H 1 1 -6.407 1.695 1.314 0.00 0.00 0 -ATOM 220 O 1 1 -3.383 2.348 1.969 0.00 0.00 0 -ATOM 221 H 1 1 -4.181 1.888 1.679 0.00 0.00 0 -ATOM 222 H 1 1 -2.664 1.784 1.564 0.00 0.00 0 -ATOM 223 O 1 1 -5.711 1.442 4.990 0.00 0.00 0 -ATOM 224 H 1 1 -5.787 0.471 4.750 0.00 0.00 0 -ATOM 225 H 1 1 -6.704 1.805 4.703 0.00 0.00 0 -ATOM 226 O 1 1 -3.421 2.692 4.525 0.00 0.00 0 -ATOM 227 H 1 1 -3.318 2.556 3.520 0.00 0.00 0 -ATOM 228 H 1 1 -4.279 2.069 4.670 0.00 0.00 0 -ATOM 229 O 1 1 -3.569 4.985 1.448 0.00 0.00 0 -ATOM 230 H 1 1 -3.568 5.016 0.473 0.00 0.00 0 -ATOM 231 H 1 1 -3.526 4.060 1.674 0.00 0.00 0 -ATOM 232 O 1 1 -5.691 6.517 1.784 0.00 0.00 0 -ATOM 233 H 1 1 -4.851 6.086 1.552 0.00 0.00 0 -ATOM 234 H 1 1 -5.634 6.648 2.785 0.00 0.00 0 -ATOM 235 O 1 1 -3.261 5.209 5.385 0.00 0.00 0 -ATOM 236 H 1 1 -3.194 5.274 6.467 0.00 0.00 0 -ATOM 237 H 1 1 -3.317 4.358 5.136 0.00 0.00 0 -ATOM 238 O 1 1 -5.467 6.612 4.355 0.00 0.00 0 -ATOM 239 H 1 1 -5.637 7.366 4.979 0.00 0.00 0 -ATOM 240 H 1 1 -4.465 6.424 4.529 0.00 0.00 0 -ATOM 241 O 1 1 -1.253 0.776 1.334 0.00 0.00 0 -ATOM 242 H 1 1 -1.294 1.157 0.316 0.00 0.00 0 -ATOM 243 H 1 1 -0.252 1.116 1.450 0.00 0.00 0 -ATOM 244 O 1 1 0.888 2.208 1.868 0.00 0.00 0 -ATOM 245 H 1 1 1.029 2.404 2.848 0.00 0.00 0 -ATOM 246 H 1 1 1.829 1.734 1.653 0.00 0.00 0 -ATOM 247 O 1 1 -0.775 1.424 5.032 0.00 0.00 0 -ATOM 248 H 1 1 -1.623 1.757 4.783 0.00 0.00 0 -ATOM 249 H 1 1 -0.127 2.142 4.967 0.00 0.00 0 -ATOM 250 O 1 1 1.509 2.877 4.188 0.00 0.00 0 -ATOM 251 H 1 1 1.584 3.794 4.477 0.00 0.00 0 -ATOM 252 H 1 1 2.313 2.380 4.662 0.00 0.00 0 -ATOM 253 O 1 1 1.266 4.936 1.032 0.00 0.00 0 -ATOM 254 H 1 1 1.098 3.976 1.216 0.00 0.00 0 -ATOM 255 H 1 1 0.467 5.444 1.313 0.00 0.00 0 -ATOM 256 O 1 1 -1.088 6.032 1.997 0.00 0.00 0 -ATOM 257 H 1 1 -1.947 5.587 1.794 0.00 0.00 0 -ATOM 258 H 1 1 -1.203 6.205 2.909 0.00 0.00 0 -ATOM 259 O 1 1 1.517 5.193 5.349 0.00 0.00 0 -ATOM 260 H 1 1 1.447 5.128 6.306 0.00 0.00 0 -ATOM 261 H 1 1 2.182 5.945 5.372 0.00 0.00 0 -ATOM 262 O 1 1 -1.102 6.448 4.531 0.00 0.00 0 -ATOM 263 H 1 1 -1.684 5.916 5.049 0.00 0.00 0 -ATOM 264 H 1 1 -0.276 6.156 4.941 0.00 0.00 0 -ATOM 265 O 1 1 3.260 0.995 1.398 0.00 0.00 0 -ATOM 266 H 1 1 3.378 0.918 0.436 0.00 0.00 0 -ATOM 267 H 1 1 3.308 -0.020 1.640 0.00 0.00 0 -ATOM 268 O 1 1 5.636 2.633 1.718 0.00 0.00 0 -ATOM 269 H 1 1 4.852 2.071 1.617 0.00 0.00 0 -ATOM 270 H 1 1 5.452 3.451 1.313 0.00 0.00 0 -ATOM 271 O 1 1 3.357 1.691 5.387 0.00 0.00 0 -ATOM 272 H 1 1 3.568 1.470 6.372 0.00 0.00 0 -ATOM 273 H 1 1 4.260 2.047 4.968 0.00 0.00 0 -ATOM 274 O 1 1 5.546 2.598 4.402 0.00 0.00 0 -ATOM 275 H 1 1 5.557 2.625 3.455 0.00 0.00 0 -ATOM 276 H 1 1 5.722 3.560 4.640 0.00 0.00 0 -ATOM 277 O 1 1 5.282 5.106 1.424 0.00 0.00 0 -ATOM 278 H 1 1 5.608 5.340 0.532 0.00 0.00 0 -ATOM 279 H 1 1 6.111 5.526 1.779 0.00 0.00 0 -ATOM 280 O 1 1 3.305 6.474 2.072 0.00 0.00 0 -ATOM 281 H 1 1 2.632 5.841 1.543 0.00 0.00 0 -ATOM 282 H 1 1 4.191 5.854 2.013 0.00 0.00 0 -ATOM 283 O 1 1 5.909 5.197 5.048 0.00 0.00 0 -ATOM 284 H 1 1 6.043 5.234 5.994 0.00 0.00 0 -ATOM 285 H 1 1 6.659 5.738 4.662 0.00 0.00 0 -ATOM 286 O 1 1 3.537 6.961 4.529 0.00 0.00 0 -ATOM 287 H 1 1 3.413 6.747 3.591 0.00 0.00 0 -ATOM 288 H 1 1 4.316 6.315 4.712 0.00 0.00 0 -END -TITLE Step: 230 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.820 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.531 -6.346 -4.956 0.00 0.00 0 -ATOM 2 H 1 1 -4.831 -5.685 -4.797 0.00 0.00 0 -ATOM 3 H 1 1 -6.377 -5.883 -4.573 0.00 0.00 0 -ATOM 4 O 1 1 -3.216 -4.855 -4.453 0.00 0.00 0 -ATOM 5 H 1 1 -3.151 -4.908 -3.428 0.00 0.00 0 -ATOM 6 H 1 1 -3.388 -3.877 -4.571 0.00 0.00 0 -ATOM 7 O 1 1 -5.346 -5.959 -1.577 0.00 0.00 0 -ATOM 8 H 1 1 -6.432 -5.675 -1.816 0.00 0.00 0 -ATOM 9 H 1 1 -5.653 -6.112 -0.600 0.00 0.00 0 -ATOM 10 O 1 1 -2.907 -5.212 -1.829 0.00 0.00 0 -ATOM 11 H 1 1 -3.853 -5.688 -1.763 0.00 0.00 0 -ATOM 12 H 1 1 -3.134 -4.282 -1.562 0.00 0.00 0 -ATOM 13 O 1 1 -3.350 -2.276 -5.045 0.00 0.00 0 -ATOM 14 H 1 1 -2.471 -1.864 -4.829 0.00 0.00 0 -ATOM 15 H 1 1 -3.415 -1.968 -6.014 0.00 0.00 0 -ATOM 16 O 1 1 -5.774 -1.713 -4.583 0.00 0.00 0 -ATOM 17 H 1 1 -4.731 -1.866 -4.780 0.00 0.00 0 -ATOM 18 H 1 1 -5.524 -1.447 -3.559 0.00 0.00 0 -ATOM 19 O 1 1 -3.244 -2.668 -1.281 0.00 0.00 0 -ATOM 20 H 1 1 -2.381 -2.305 -1.580 0.00 0.00 0 -ATOM 21 H 1 1 -3.211 -2.668 -0.277 0.00 0.00 0 -ATOM 22 O 1 1 -5.502 -1.392 -1.974 0.00 0.00 0 -ATOM 23 H 1 1 -4.859 -2.016 -1.638 0.00 0.00 0 -ATOM 24 H 1 1 -6.379 -1.840 -1.828 0.00 0.00 0 -ATOM 25 O 1 1 -1.344 -6.458 -5.152 0.00 0.00 0 -ATOM 26 H 1 1 -2.153 -5.918 -4.851 0.00 0.00 0 -ATOM 27 H 1 1 -1.329 -6.162 -6.166 0.00 0.00 0 -ATOM 28 O 1 1 1.010 -5.285 -4.673 0.00 0.00 0 -ATOM 29 H 1 1 0.236 -5.835 -4.984 0.00 0.00 0 -ATOM 30 H 1 1 1.000 -5.296 -3.660 0.00 0.00 0 -ATOM 31 O 1 1 -0.985 -6.620 -1.157 0.00 0.00 0 -ATOM 32 H 1 1 -1.677 -5.968 -1.489 0.00 0.00 0 -ATOM 33 H 1 1 -1.119 -6.481 -0.203 0.00 0.00 0 -ATOM 34 O 1 1 1.024 -5.264 -2.077 0.00 0.00 0 -ATOM 35 H 1 1 0.428 -5.868 -1.624 0.00 0.00 0 -ATOM 36 H 1 1 1.806 -5.721 -1.734 0.00 0.00 0 -ATOM 37 O 1 1 1.510 -2.474 -4.914 0.00 0.00 0 -ATOM 38 H 1 1 1.507 -3.407 -4.842 0.00 0.00 0 -ATOM 39 H 1 1 1.442 -2.485 -5.904 0.00 0.00 0 -ATOM 40 O 1 1 -1.033 -1.219 -4.656 0.00 0.00 0 -ATOM 41 H 1 1 -0.069 -1.469 -4.726 0.00 0.00 0 -ATOM 42 H 1 1 -1.081 -1.290 -3.671 0.00 0.00 0 -ATOM 43 O 1 1 1.081 -2.879 -1.273 0.00 0.00 0 -ATOM 44 H 1 1 1.173 -3.695 -1.740 0.00 0.00 0 -ATOM 45 H 1 1 1.949 -2.495 -1.579 0.00 0.00 0 -ATOM 46 O 1 1 -0.878 -1.216 -2.002 0.00 0.00 0 -ATOM 47 H 1 1 -0.058 -1.797 -1.587 0.00 0.00 0 -ATOM 48 H 1 1 -0.727 -0.298 -1.525 0.00 0.00 0 -ATOM 49 O 1 1 3.265 -6.552 -5.167 0.00 0.00 0 -ATOM 50 H 1 1 2.420 -5.972 -4.988 0.00 0.00 0 -ATOM 51 H 1 1 3.327 -6.493 -6.130 0.00 0.00 0 -ATOM 52 O 1 1 5.557 -5.367 -4.515 0.00 0.00 0 -ATOM 53 H 1 1 4.537 -5.643 -4.794 0.00 0.00 0 -ATOM 54 H 1 1 5.523 -4.428 -4.754 0.00 0.00 0 -ATOM 55 O 1 1 3.191 -6.286 -1.511 0.00 0.00 0 -ATOM 56 H 1 1 3.412 -7.282 -1.604 0.00 0.00 0 -ATOM 57 H 1 1 3.189 -6.216 -0.524 0.00 0.00 0 -ATOM 58 O 1 1 5.715 -5.368 -1.900 0.00 0.00 0 -ATOM 59 H 1 1 5.827 -5.428 -2.889 0.00 0.00 0 -ATOM 60 H 1 1 4.739 -5.670 -1.822 0.00 0.00 0 -ATOM 61 O 1 1 5.565 -2.964 -5.147 0.00 0.00 0 -ATOM 62 H 1 1 6.329 -2.486 -4.944 0.00 0.00 0 -ATOM 63 H 1 1 4.769 -2.452 -4.791 0.00 0.00 0 -ATOM 64 O 1 1 3.623 -1.270 -4.470 0.00 0.00 0 -ATOM 65 H 1 1 2.797 -1.643 -4.641 0.00 0.00 0 -ATOM 66 H 1 1 3.555 -1.231 -3.530 0.00 0.00 0 -ATOM 67 O 1 1 5.842 -2.770 -1.263 0.00 0.00 0 -ATOM 68 H 1 1 5.728 -3.691 -1.514 0.00 0.00 0 -ATOM 69 H 1 1 5.662 -2.894 -0.315 0.00 0.00 0 -ATOM 70 O 1 1 3.480 -1.470 -1.677 0.00 0.00 0 -ATOM 71 H 1 1 4.260 -1.743 -1.003 0.00 0.00 0 -ATOM 72 H 1 1 3.667 -0.519 -1.749 0.00 0.00 0 -ATOM 73 O 1 1 -5.927 1.428 -5.351 0.00 0.00 0 -ATOM 74 H 1 1 -6.210 0.488 -5.242 0.00 0.00 0 -ATOM 75 H 1 1 -5.799 1.577 -6.340 0.00 0.00 0 -ATOM 76 O 1 1 -3.725 2.707 -4.528 0.00 0.00 0 -ATOM 77 H 1 1 -4.517 2.271 -5.009 0.00 0.00 0 -ATOM 78 H 1 1 -3.001 2.196 -4.878 0.00 0.00 0 -ATOM 79 O 1 1 -5.640 1.456 -1.372 0.00 0.00 0 -ATOM 80 H 1 1 -5.643 0.508 -1.650 0.00 0.00 0 -ATOM 81 H 1 1 -6.413 1.834 -1.780 0.00 0.00 0 -ATOM 82 O 1 1 -3.279 2.537 -1.789 0.00 0.00 0 -ATOM 83 H 1 1 -3.229 2.707 -2.796 0.00 0.00 0 -ATOM 84 H 1 1 -4.172 2.123 -1.585 0.00 0.00 0 -ATOM 85 O 1 1 -3.323 5.375 -4.967 0.00 0.00 0 -ATOM 86 H 1 1 -3.717 4.373 -4.778 0.00 0.00 0 -ATOM 87 H 1 1 -4.203 5.798 -4.545 0.00 0.00 0 -ATOM 88 O 1 1 -5.639 6.781 -4.385 0.00 0.00 0 -ATOM 89 H 1 1 -5.368 7.716 -4.776 0.00 0.00 0 -ATOM 90 H 1 1 -5.527 7.037 -3.421 0.00 0.00 0 -ATOM 91 O 1 1 -3.376 5.166 -1.283 0.00 0.00 0 -ATOM 92 H 1 1 -3.206 4.241 -1.472 0.00 0.00 0 -ATOM 93 H 1 1 -2.512 5.551 -1.533 0.00 0.00 0 -ATOM 94 O 1 1 -5.363 6.825 -1.797 0.00 0.00 0 -ATOM 95 H 1 1 -5.140 7.873 -1.645 0.00 0.00 0 -ATOM 96 H 1 1 -4.558 6.312 -1.547 0.00 0.00 0 -ATOM 97 O 1 1 -1.705 1.303 -5.179 0.00 0.00 0 -ATOM 98 H 1 1 -1.670 0.358 -5.127 0.00 0.00 0 -ATOM 99 H 1 1 -1.434 1.267 -6.103 0.00 0.00 0 -ATOM 100 O 1 1 1.017 2.212 -4.818 0.00 0.00 0 -ATOM 101 H 1 1 0.062 2.030 -5.031 0.00 0.00 0 -ATOM 102 H 1 1 1.155 3.184 -4.987 0.00 0.00 0 -ATOM 103 O 1 1 -0.993 1.482 -1.111 0.00 0.00 0 -ATOM 104 H 1 1 -1.832 1.975 -1.367 0.00 0.00 0 -ATOM 105 H 1 1 -0.306 2.157 -1.121 0.00 0.00 0 -ATOM 106 O 1 1 1.377 2.658 -2.079 0.00 0.00 0 -ATOM 107 H 1 1 1.211 2.551 -3.011 0.00 0.00 0 -ATOM 108 H 1 1 1.415 3.619 -1.946 0.00 0.00 0 -ATOM 109 O 1 1 0.997 4.991 -4.754 0.00 0.00 0 -ATOM 110 H 1 1 0.364 5.649 -4.574 0.00 0.00 0 -ATOM 111 H 1 1 1.872 5.413 -4.555 0.00 0.00 0 -ATOM 112 O 1 1 -0.893 6.598 -4.585 0.00 0.00 0 -ATOM 113 H 1 1 -1.234 7.458 -4.686 0.00 0.00 0 -ATOM 114 H 1 1 -1.740 6.145 -4.831 0.00 0.00 0 -ATOM 115 O 1 1 1.168 5.100 -1.621 0.00 0.00 0 -ATOM 116 H 1 1 0.257 5.444 -1.733 0.00 0.00 0 -ATOM 117 H 1 1 1.206 5.104 -0.577 0.00 0.00 0 -ATOM 118 O 1 1 -1.073 6.502 -1.773 0.00 0.00 0 -ATOM 119 H 1 1 -1.026 7.586 -1.647 0.00 0.00 0 -ATOM 120 H 1 1 -0.937 6.425 -2.716 0.00 0.00 0 -ATOM 121 O 1 1 3.561 1.249 -4.941 0.00 0.00 0 -ATOM 122 H 1 1 3.567 0.280 -4.850 0.00 0.00 0 -ATOM 123 H 1 1 2.549 1.647 -5.058 0.00 0.00 0 -ATOM 124 O 1 1 5.778 2.828 -4.406 0.00 0.00 0 -ATOM 125 H 1 1 6.501 2.244 -4.825 0.00 0.00 0 -ATOM 126 H 1 1 4.886 2.459 -4.640 0.00 0.00 0 -ATOM 127 O 1 1 3.669 1.134 -1.170 0.00 0.00 0 -ATOM 128 H 1 1 2.852 1.697 -1.583 0.00 0.00 0 -ATOM 129 H 1 1 4.264 1.894 -1.266 0.00 0.00 0 -ATOM 130 O 1 1 5.525 2.803 -1.749 0.00 0.00 0 -ATOM 131 H 1 1 5.635 2.891 -2.738 0.00 0.00 0 -ATOM 132 H 1 1 5.581 3.724 -1.604 0.00 0.00 0 -ATOM 133 O 1 1 5.961 5.516 -5.227 0.00 0.00 0 -ATOM 134 H 1 1 6.680 6.123 -4.813 0.00 0.00 0 -ATOM 135 H 1 1 6.025 4.711 -4.716 0.00 0.00 0 -ATOM 136 O 1 1 3.418 6.439 -4.685 0.00 0.00 0 -ATOM 137 H 1 1 3.438 7.417 -4.973 0.00 0.00 0 -ATOM 138 H 1 1 4.223 5.926 -4.987 0.00 0.00 0 -ATOM 139 O 1 1 5.897 5.945 -1.024 0.00 0.00 0 -ATOM 140 H 1 1 6.652 6.414 -1.394 0.00 0.00 0 -ATOM 141 H 1 1 5.155 6.445 -1.286 0.00 0.00 0 -ATOM 142 O 1 1 3.513 6.796 -1.965 0.00 0.00 0 -ATOM 143 H 1 1 2.832 6.206 -1.551 0.00 0.00 0 -ATOM 144 H 1 1 3.370 6.461 -2.841 0.00 0.00 0 -ATOM 145 O 1 1 -5.885 -6.789 0.778 0.00 0.00 0 -ATOM 146 H 1 1 -6.640 -6.571 1.296 0.00 0.00 0 -ATOM 147 H 1 1 -5.940 -7.731 1.059 0.00 0.00 0 -ATOM 148 O 1 1 -3.725 -5.215 1.761 0.00 0.00 0 -ATOM 149 H 1 1 -4.431 -5.785 1.332 0.00 0.00 0 -ATOM 150 H 1 1 -2.868 -5.767 1.728 0.00 0.00 0 -ATOM 151 O 1 1 -5.753 -6.641 5.255 0.00 0.00 0 -ATOM 152 H 1 1 -5.767 -6.541 6.239 0.00 0.00 0 -ATOM 153 H 1 1 -6.485 -6.092 5.026 0.00 0.00 0 -ATOM 154 O 1 1 -3.629 -4.904 4.247 0.00 0.00 0 -ATOM 155 H 1 1 -3.752 -5.033 3.222 0.00 0.00 0 -ATOM 156 H 1 1 -4.281 -5.563 4.561 0.00 0.00 0 -ATOM 157 O 1 1 -3.434 -2.661 1.355 0.00 0.00 0 -ATOM 158 H 1 1 -3.613 -3.587 1.424 0.00 0.00 0 -ATOM 159 H 1 1 -2.584 -2.308 1.835 0.00 0.00 0 -ATOM 160 O 1 1 -5.646 -1.431 1.633 0.00 0.00 0 -ATOM 161 H 1 1 -4.808 -1.878 1.385 0.00 0.00 0 -ATOM 162 H 1 1 -5.514 -0.446 1.393 0.00 0.00 0 -ATOM 163 O 1 1 -3.526 -2.373 5.041 0.00 0.00 0 -ATOM 164 H 1 1 -3.471 -3.254 4.589 0.00 0.00 0 -ATOM 165 H 1 1 -2.637 -2.007 4.802 0.00 0.00 0 -ATOM 166 O 1 1 -5.781 -1.112 4.365 0.00 0.00 0 -ATOM 167 H 1 1 -5.723 -1.222 3.329 0.00 0.00 0 -ATOM 168 H 1 1 -4.943 -1.559 4.694 0.00 0.00 0 -ATOM 169 O 1 1 -1.608 -6.838 1.987 0.00 0.00 0 -ATOM 170 H 1 1 -0.677 -6.648 2.151 0.00 0.00 0 -ATOM 171 H 1 1 -1.505 -7.822 2.019 0.00 0.00 0 -ATOM 172 O 1 1 0.991 -5.485 1.890 0.00 0.00 0 -ATOM 173 H 1 1 0.911 -5.395 2.817 0.00 0.00 0 -ATOM 174 H 1 1 1.917 -5.910 1.656 0.00 0.00 0 -ATOM 175 O 1 1 -1.403 -6.196 5.139 0.00 0.00 0 -ATOM 176 H 1 1 -2.019 -5.711 4.615 0.00 0.00 0 -ATOM 177 H 1 1 -1.576 -7.102 4.939 0.00 0.00 0 -ATOM 178 O 1 1 1.081 -5.240 4.722 0.00 0.00 0 -ATOM 179 H 1 1 0.159 -5.471 4.804 0.00 0.00 0 -ATOM 180 H 1 1 1.058 -4.275 4.961 0.00 0.00 0 -ATOM 181 O 1 1 1.050 -2.965 1.287 0.00 0.00 0 -ATOM 182 H 1 1 1.092 -2.772 0.217 0.00 0.00 0 -ATOM 183 H 1 1 1.179 -4.011 1.409 0.00 0.00 0 -ATOM 184 O 1 1 -1.082 -1.684 2.095 0.00 0.00 0 -ATOM 185 H 1 1 -0.177 -1.965 1.625 0.00 0.00 0 -ATOM 186 H 1 1 -1.163 -0.850 1.663 0.00 0.00 0 -ATOM 187 O 1 1 1.017 -2.804 5.205 0.00 0.00 0 -ATOM 188 H 1 1 0.316 -2.222 4.957 0.00 0.00 0 -ATOM 189 H 1 1 1.687 -2.077 4.826 0.00 0.00 0 -ATOM 190 O 1 1 -0.944 -1.027 4.549 0.00 0.00 0 -ATOM 191 H 1 1 -1.093 -1.220 3.571 0.00 0.00 0 -ATOM 192 H 1 1 -0.827 0.100 4.655 0.00 0.00 0 -ATOM 193 O 1 1 3.321 -6.544 1.333 0.00 0.00 0 -ATOM 194 H 1 1 4.235 -6.267 1.615 0.00 0.00 0 -ATOM 195 H 1 1 3.265 -7.457 1.685 0.00 0.00 0 -ATOM 196 O 1 1 5.653 -5.550 1.858 0.00 0.00 0 -ATOM 197 H 1 1 5.695 -5.416 2.853 0.00 0.00 0 -ATOM 198 H 1 1 5.900 -4.559 1.569 0.00 0.00 0 -ATOM 199 O 1 1 3.431 -6.193 5.124 0.00 0.00 0 -ATOM 200 H 1 1 2.582 -5.902 4.818 0.00 0.00 0 -ATOM 201 H 1 1 3.344 -7.090 4.686 0.00 0.00 0 -ATOM 202 O 1 1 5.545 -5.020 4.392 0.00 0.00 0 -ATOM 203 H 1 1 4.710 -5.551 4.737 0.00 0.00 0 -ATOM 204 H 1 1 5.115 -4.133 4.398 0.00 0.00 0 -ATOM 205 O 1 1 5.710 -3.025 1.337 0.00 0.00 0 -ATOM 206 H 1 1 6.555 -2.449 1.400 0.00 0.00 0 -ATOM 207 H 1 1 4.865 -2.504 1.500 0.00 0.00 0 -ATOM 208 O 1 1 3.279 -1.678 1.927 0.00 0.00 0 -ATOM 209 H 1 1 2.614 -2.350 1.623 0.00 0.00 0 -ATOM 210 H 1 1 3.118 -1.467 2.853 0.00 0.00 0 -ATOM 211 O 1 1 5.419 -2.153 5.169 0.00 0.00 0 -ATOM 212 H 1 1 5.504 -2.562 6.103 0.00 0.00 0 -ATOM 213 H 1 1 6.320 -1.782 5.042 0.00 0.00 0 -ATOM 214 O 1 1 2.955 -1.149 4.646 0.00 0.00 0 -ATOM 215 H 1 1 3.709 -1.545 5.186 0.00 0.00 0 -ATOM 216 H 1 1 3.111 -0.217 4.848 0.00 0.00 0 -ATOM 217 O 1 1 -5.555 1.172 1.177 0.00 0.00 0 -ATOM 218 H 1 1 -5.541 1.349 0.225 0.00 0.00 0 -ATOM 219 H 1 1 -6.373 1.677 1.274 0.00 0.00 0 -ATOM 220 O 1 1 -3.390 2.337 1.956 0.00 0.00 0 -ATOM 221 H 1 1 -4.234 1.926 1.658 0.00 0.00 0 -ATOM 222 H 1 1 -2.609 1.794 1.631 0.00 0.00 0 -ATOM 223 O 1 1 -5.715 1.439 4.965 0.00 0.00 0 -ATOM 224 H 1 1 -5.754 0.463 4.760 0.00 0.00 0 -ATOM 225 H 1 1 -6.705 1.773 4.751 0.00 0.00 0 -ATOM 226 O 1 1 -3.446 2.699 4.515 0.00 0.00 0 -ATOM 227 H 1 1 -3.305 2.690 3.591 0.00 0.00 0 -ATOM 228 H 1 1 -4.220 2.101 4.634 0.00 0.00 0 -ATOM 229 O 1 1 -3.570 4.991 1.467 0.00 0.00 0 -ATOM 230 H 1 1 -3.589 4.990 0.511 0.00 0.00 0 -ATOM 231 H 1 1 -3.509 4.049 1.660 0.00 0.00 0 -ATOM 232 O 1 1 -5.689 6.514 1.777 0.00 0.00 0 -ATOM 233 H 1 1 -4.856 6.073 1.614 0.00 0.00 0 -ATOM 234 H 1 1 -5.660 6.593 2.788 0.00 0.00 0 -ATOM 235 O 1 1 -3.246 5.213 5.384 0.00 0.00 0 -ATOM 236 H 1 1 -3.273 5.250 6.456 0.00 0.00 0 -ATOM 237 H 1 1 -3.388 4.215 5.180 0.00 0.00 0 -ATOM 238 O 1 1 -5.469 6.612 4.357 0.00 0.00 0 -ATOM 239 H 1 1 -5.629 7.444 4.999 0.00 0.00 0 -ATOM 240 H 1 1 -4.426 6.404 4.456 0.00 0.00 0 -ATOM 241 O 1 1 -1.253 0.783 1.330 0.00 0.00 0 -ATOM 242 H 1 1 -1.245 1.110 0.368 0.00 0.00 0 -ATOM 243 H 1 1 -0.265 1.123 1.431 0.00 0.00 0 -ATOM 244 O 1 1 0.886 2.212 1.841 0.00 0.00 0 -ATOM 245 H 1 1 1.012 2.424 2.866 0.00 0.00 0 -ATOM 246 H 1 1 1.813 1.767 1.717 0.00 0.00 0 -ATOM 247 O 1 1 -0.781 1.445 4.997 0.00 0.00 0 -ATOM 248 H 1 1 -1.712 1.760 4.723 0.00 0.00 0 -ATOM 249 H 1 1 -0.089 2.158 4.902 0.00 0.00 0 -ATOM 250 O 1 1 1.491 2.879 4.177 0.00 0.00 0 -ATOM 251 H 1 1 1.497 3.823 4.507 0.00 0.00 0 -ATOM 252 H 1 1 2.252 2.332 4.684 0.00 0.00 0 -ATOM 253 O 1 1 1.278 4.935 1.030 0.00 0.00 0 -ATOM 254 H 1 1 1.045 3.978 1.180 0.00 0.00 0 -ATOM 255 H 1 1 0.431 5.500 1.316 0.00 0.00 0 -ATOM 256 O 1 1 -1.100 6.026 1.989 0.00 0.00 0 -ATOM 257 H 1 1 -1.965 5.576 1.701 0.00 0.00 0 -ATOM 258 H 1 1 -1.151 6.134 2.959 0.00 0.00 0 -ATOM 259 O 1 1 1.516 5.205 5.322 0.00 0.00 0 -ATOM 260 H 1 1 1.373 5.232 6.397 0.00 0.00 0 -ATOM 261 H 1 1 2.126 5.860 5.367 0.00 0.00 0 -ATOM 262 O 1 1 -1.100 6.453 4.528 0.00 0.00 0 -ATOM 263 H 1 1 -1.782 5.845 5.046 0.00 0.00 0 -ATOM 264 H 1 1 -0.332 6.180 4.960 0.00 0.00 0 -ATOM 265 O 1 1 3.252 1.008 1.412 0.00 0.00 0 -ATOM 266 H 1 1 3.366 0.847 0.469 0.00 0.00 0 -ATOM 267 H 1 1 3.260 0.099 1.660 0.00 0.00 0 -ATOM 268 O 1 1 5.651 2.617 1.722 0.00 0.00 0 -ATOM 269 H 1 1 4.824 2.066 1.599 0.00 0.00 0 -ATOM 270 H 1 1 5.460 3.512 1.360 0.00 0.00 0 -ATOM 271 O 1 1 3.383 1.671 5.360 0.00 0.00 0 -ATOM 272 H 1 1 3.542 1.535 6.309 0.00 0.00 0 -ATOM 273 H 1 1 4.235 2.089 4.966 0.00 0.00 0 -ATOM 274 O 1 1 5.552 2.604 4.408 0.00 0.00 0 -ATOM 275 H 1 1 5.586 2.587 3.401 0.00 0.00 0 -ATOM 276 H 1 1 5.632 3.604 4.655 0.00 0.00 0 -ATOM 277 O 1 1 5.290 5.099 1.433 0.00 0.00 0 -ATOM 278 H 1 1 5.572 5.395 0.505 0.00 0.00 0 -ATOM 279 H 1 1 6.032 5.572 1.765 0.00 0.00 0 -ATOM 280 O 1 1 3.299 6.458 2.038 0.00 0.00 0 -ATOM 281 H 1 1 2.585 5.850 1.577 0.00 0.00 0 -ATOM 282 H 1 1 4.094 5.969 1.959 0.00 0.00 0 -ATOM 283 O 1 1 5.897 5.224 5.024 0.00 0.00 0 -ATOM 284 H 1 1 6.050 5.266 5.968 0.00 0.00 0 -ATOM 285 H 1 1 6.713 5.741 4.690 0.00 0.00 0 -ATOM 286 O 1 1 3.526 6.950 4.511 0.00 0.00 0 -ATOM 287 H 1 1 3.367 6.805 3.490 0.00 0.00 0 -ATOM 288 H 1 1 4.343 6.360 4.762 0.00 0.00 0 -END -TITLE Step: 240 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.784 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.537 -6.346 -4.956 0.00 0.00 0 -ATOM 2 H 1 1 -4.789 -5.677 -4.828 0.00 0.00 0 -ATOM 3 H 1 1 -6.413 -5.908 -4.583 0.00 0.00 0 -ATOM 4 O 1 1 -3.215 -4.854 -4.456 0.00 0.00 0 -ATOM 5 H 1 1 -3.148 -4.910 -3.507 0.00 0.00 0 -ATOM 6 H 1 1 -3.345 -3.879 -4.498 0.00 0.00 0 -ATOM 7 O 1 1 -5.350 -5.951 -1.586 0.00 0.00 0 -ATOM 8 H 1 1 -6.337 -5.687 -1.749 0.00 0.00 0 -ATOM 9 H 1 1 -5.548 -6.202 -0.650 0.00 0.00 0 -ATOM 10 O 1 1 -2.926 -5.212 -1.811 0.00 0.00 0 -ATOM 11 H 1 1 -3.865 -5.659 -1.853 0.00 0.00 0 -ATOM 12 H 1 1 -3.143 -4.280 -1.558 0.00 0.00 0 -ATOM 13 O 1 1 -3.357 -2.249 -5.020 0.00 0.00 0 -ATOM 14 H 1 1 -2.481 -1.869 -4.794 0.00 0.00 0 -ATOM 15 H 1 1 -3.420 -2.004 -5.952 0.00 0.00 0 -ATOM 16 O 1 1 -5.769 -1.689 -4.589 0.00 0.00 0 -ATOM 17 H 1 1 -4.836 -1.907 -4.852 0.00 0.00 0 -ATOM 18 H 1 1 -5.544 -1.441 -3.531 0.00 0.00 0 -ATOM 19 O 1 1 -3.254 -2.670 -1.274 0.00 0.00 0 -ATOM 20 H 1 1 -2.372 -2.330 -1.550 0.00 0.00 0 -ATOM 21 H 1 1 -3.249 -2.687 -0.293 0.00 0.00 0 -ATOM 22 O 1 1 -5.518 -1.377 -1.979 0.00 0.00 0 -ATOM 23 H 1 1 -4.849 -2.002 -1.639 0.00 0.00 0 -ATOM 24 H 1 1 -6.431 -1.795 -1.788 0.00 0.00 0 -ATOM 25 O 1 1 -1.335 -6.478 -5.133 0.00 0.00 0 -ATOM 26 H 1 1 -2.081 -5.876 -4.872 0.00 0.00 0 -ATOM 27 H 1 1 -1.327 -6.192 -6.138 0.00 0.00 0 -ATOM 28 O 1 1 1.004 -5.266 -4.666 0.00 0.00 0 -ATOM 29 H 1 1 0.209 -5.864 -4.974 0.00 0.00 0 -ATOM 30 H 1 1 0.989 -5.266 -3.691 0.00 0.00 0 -ATOM 31 O 1 1 -0.989 -6.626 -1.155 0.00 0.00 0 -ATOM 32 H 1 1 -1.654 -5.981 -1.496 0.00 0.00 0 -ATOM 33 H 1 1 -1.188 -6.416 -0.149 0.00 0.00 0 -ATOM 34 O 1 1 1.035 -5.272 -2.055 0.00 0.00 0 -ATOM 35 H 1 1 0.449 -5.802 -1.554 0.00 0.00 0 -ATOM 36 H 1 1 1.809 -5.786 -1.802 0.00 0.00 0 -ATOM 37 O 1 1 1.508 -2.477 -4.883 0.00 0.00 0 -ATOM 38 H 1 1 1.467 -3.457 -4.809 0.00 0.00 0 -ATOM 39 H 1 1 1.476 -2.500 -5.894 0.00 0.00 0 -ATOM 40 O 1 1 -1.042 -1.213 -4.650 0.00 0.00 0 -ATOM 41 H 1 1 -0.041 -1.447 -4.721 0.00 0.00 0 -ATOM 42 H 1 1 -1.123 -1.274 -3.639 0.00 0.00 0 -ATOM 43 O 1 1 1.087 -2.862 -1.277 0.00 0.00 0 -ATOM 44 H 1 1 1.160 -3.766 -1.749 0.00 0.00 0 -ATOM 45 H 1 1 1.997 -2.528 -1.488 0.00 0.00 0 -ATOM 46 O 1 1 -0.852 -1.235 -1.989 0.00 0.00 0 -ATOM 47 H 1 1 -0.173 -1.765 -1.658 0.00 0.00 0 -ATOM 48 H 1 1 -0.764 -0.314 -1.537 0.00 0.00 0 -ATOM 49 O 1 1 3.280 -6.521 -5.136 0.00 0.00 0 -ATOM 50 H 1 1 2.391 -6.045 -4.988 0.00 0.00 0 -ATOM 51 H 1 1 3.261 -6.531 -6.136 0.00 0.00 0 -ATOM 52 O 1 1 5.567 -5.364 -4.506 0.00 0.00 0 -ATOM 53 H 1 1 4.674 -5.654 -4.774 0.00 0.00 0 -ATOM 54 H 1 1 5.498 -4.378 -4.772 0.00 0.00 0 -ATOM 55 O 1 1 3.205 -6.281 -1.515 0.00 0.00 0 -ATOM 56 H 1 1 3.435 -7.264 -1.650 0.00 0.00 0 -ATOM 57 H 1 1 3.217 -6.285 -0.510 0.00 0.00 0 -ATOM 58 O 1 1 5.730 -5.374 -1.876 0.00 0.00 0 -ATOM 59 H 1 1 5.770 -5.397 -2.956 0.00 0.00 0 -ATOM 60 H 1 1 4.796 -5.666 -1.790 0.00 0.00 0 -ATOM 61 O 1 1 5.560 -2.972 -5.132 0.00 0.00 0 -ATOM 62 H 1 1 6.376 -2.443 -4.881 0.00 0.00 0 -ATOM 63 H 1 1 4.865 -2.514 -4.710 0.00 0.00 0 -ATOM 64 O 1 1 3.601 -1.273 -4.460 0.00 0.00 0 -ATOM 65 H 1 1 2.668 -1.600 -4.689 0.00 0.00 0 -ATOM 66 H 1 1 3.603 -1.212 -3.458 0.00 0.00 0 -ATOM 67 O 1 1 5.853 -2.779 -1.264 0.00 0.00 0 -ATOM 68 H 1 1 5.746 -3.648 -1.631 0.00 0.00 0 -ATOM 69 H 1 1 5.790 -3.005 -0.305 0.00 0.00 0 -ATOM 70 O 1 1 3.478 -1.471 -1.682 0.00 0.00 0 -ATOM 71 H 1 1 4.217 -1.725 -1.073 0.00 0.00 0 -ATOM 72 H 1 1 3.675 -0.487 -1.687 0.00 0.00 0 -ATOM 73 O 1 1 -5.930 1.430 -5.329 0.00 0.00 0 -ATOM 74 H 1 1 -6.170 0.530 -5.217 0.00 0.00 0 -ATOM 75 H 1 1 -5.773 1.583 -6.361 0.00 0.00 0 -ATOM 76 O 1 1 -3.725 2.716 -4.516 0.00 0.00 0 -ATOM 77 H 1 1 -4.505 2.218 -4.976 0.00 0.00 0 -ATOM 78 H 1 1 -2.955 2.210 -4.872 0.00 0.00 0 -ATOM 79 O 1 1 -5.644 1.468 -1.369 0.00 0.00 0 -ATOM 80 H 1 1 -5.670 0.510 -1.599 0.00 0.00 0 -ATOM 81 H 1 1 -6.448 1.841 -1.777 0.00 0.00 0 -ATOM 82 O 1 1 -3.268 2.537 -1.766 0.00 0.00 0 -ATOM 83 H 1 1 -3.283 2.735 -2.709 0.00 0.00 0 -ATOM 84 H 1 1 -4.140 2.126 -1.544 0.00 0.00 0 -ATOM 85 O 1 1 -3.321 5.369 -4.933 0.00 0.00 0 -ATOM 86 H 1 1 -3.559 4.408 -4.839 0.00 0.00 0 -ATOM 87 H 1 1 -4.147 5.897 -4.602 0.00 0.00 0 -ATOM 88 O 1 1 -5.618 6.768 -4.389 0.00 0.00 0 -ATOM 89 H 1 1 -5.322 7.731 -4.764 0.00 0.00 0 -ATOM 90 H 1 1 -5.542 7.043 -3.380 0.00 0.00 0 -ATOM 91 O 1 1 -3.383 5.182 -1.268 0.00 0.00 0 -ATOM 92 H 1 1 -3.270 4.204 -1.513 0.00 0.00 0 -ATOM 93 H 1 1 -2.456 5.611 -1.531 0.00 0.00 0 -ATOM 94 O 1 1 -5.349 6.836 -1.801 0.00 0.00 0 -ATOM 95 H 1 1 -5.148 7.784 -1.611 0.00 0.00 0 -ATOM 96 H 1 1 -4.626 6.266 -1.566 0.00 0.00 0 -ATOM 97 O 1 1 -1.724 1.313 -5.163 0.00 0.00 0 -ATOM 98 H 1 1 -1.612 0.316 -5.033 0.00 0.00 0 -ATOM 99 H 1 1 -1.386 1.286 -6.024 0.00 0.00 0 -ATOM 100 O 1 1 1.015 2.227 -4.816 0.00 0.00 0 -ATOM 101 H 1 1 0.117 2.051 -4.972 0.00 0.00 0 -ATOM 102 H 1 1 1.166 3.171 -4.942 0.00 0.00 0 -ATOM 103 O 1 1 -0.980 1.468 -1.125 0.00 0.00 0 -ATOM 104 H 1 1 -1.793 1.957 -1.316 0.00 0.00 0 -ATOM 105 H 1 1 -0.298 2.139 -1.058 0.00 0.00 0 -ATOM 106 O 1 1 1.400 2.651 -2.067 0.00 0.00 0 -ATOM 107 H 1 1 1.242 2.483 -3.010 0.00 0.00 0 -ATOM 108 H 1 1 1.474 3.609 -1.915 0.00 0.00 0 -ATOM 109 O 1 1 0.998 4.984 -4.716 0.00 0.00 0 -ATOM 110 H 1 1 0.253 5.679 -4.536 0.00 0.00 0 -ATOM 111 H 1 1 1.855 5.403 -4.529 0.00 0.00 0 -ATOM 112 O 1 1 -0.892 6.594 -4.558 0.00 0.00 0 -ATOM 113 H 1 1 -1.259 7.564 -4.685 0.00 0.00 0 -ATOM 114 H 1 1 -1.775 6.110 -4.782 0.00 0.00 0 -ATOM 115 O 1 1 1.185 5.073 -1.635 0.00 0.00 0 -ATOM 116 H 1 1 0.265 5.383 -1.745 0.00 0.00 0 -ATOM 117 H 1 1 1.264 5.089 -0.620 0.00 0.00 0 -ATOM 118 O 1 1 -1.060 6.499 -1.765 0.00 0.00 0 -ATOM 119 H 1 1 -0.976 7.617 -1.623 0.00 0.00 0 -ATOM 120 H 1 1 -1.019 6.470 -2.737 0.00 0.00 0 -ATOM 121 O 1 1 3.564 1.254 -4.925 0.00 0.00 0 -ATOM 122 H 1 1 3.582 0.236 -4.792 0.00 0.00 0 -ATOM 123 H 1 1 2.568 1.591 -5.056 0.00 0.00 0 -ATOM 124 O 1 1 5.774 2.835 -4.410 0.00 0.00 0 -ATOM 125 H 1 1 6.513 2.235 -4.795 0.00 0.00 0 -ATOM 126 H 1 1 4.909 2.345 -4.637 0.00 0.00 0 -ATOM 127 O 1 1 3.654 1.135 -1.187 0.00 0.00 0 -ATOM 128 H 1 1 2.903 1.693 -1.549 0.00 0.00 0 -ATOM 129 H 1 1 4.396 1.923 -1.235 0.00 0.00 0 -ATOM 130 O 1 1 5.509 2.803 -1.742 0.00 0.00 0 -ATOM 131 H 1 1 5.561 2.905 -2.703 0.00 0.00 0 -ATOM 132 H 1 1 5.549 3.781 -1.516 0.00 0.00 0 -ATOM 133 O 1 1 5.948 5.518 -5.215 0.00 0.00 0 -ATOM 134 H 1 1 6.733 6.098 -4.732 0.00 0.00 0 -ATOM 135 H 1 1 5.932 4.745 -4.650 0.00 0.00 0 -ATOM 136 O 1 1 3.420 6.438 -4.679 0.00 0.00 0 -ATOM 137 H 1 1 3.404 7.424 -4.969 0.00 0.00 0 -ATOM 138 H 1 1 4.150 5.943 -4.965 0.00 0.00 0 -ATOM 139 O 1 1 5.919 5.936 -1.037 0.00 0.00 0 -ATOM 140 H 1 1 6.704 6.425 -1.406 0.00 0.00 0 -ATOM 141 H 1 1 5.086 6.504 -1.308 0.00 0.00 0 -ATOM 142 O 1 1 3.504 6.762 -1.964 0.00 0.00 0 -ATOM 143 H 1 1 2.793 6.197 -1.580 0.00 0.00 0 -ATOM 144 H 1 1 3.332 6.521 -2.861 0.00 0.00 0 -ATOM 145 O 1 1 -5.879 -6.802 0.800 0.00 0.00 0 -ATOM 146 H 1 1 -6.720 -6.601 1.320 0.00 0.00 0 -ATOM 147 H 1 1 -5.919 -7.744 0.967 0.00 0.00 0 -ATOM 148 O 1 1 -3.725 -5.231 1.756 0.00 0.00 0 -ATOM 149 H 1 1 -4.395 -5.896 1.395 0.00 0.00 0 -ATOM 150 H 1 1 -2.846 -5.837 1.760 0.00 0.00 0 -ATOM 151 O 1 1 -5.747 -6.641 5.221 0.00 0.00 0 -ATOM 152 H 1 1 -5.823 -6.612 6.239 0.00 0.00 0 -ATOM 153 H 1 1 -6.555 -6.123 5.152 0.00 0.00 0 -ATOM 154 O 1 1 -3.612 -4.922 4.225 0.00 0.00 0 -ATOM 155 H 1 1 -3.786 -5.011 3.190 0.00 0.00 0 -ATOM 156 H 1 1 -4.279 -5.567 4.570 0.00 0.00 0 -ATOM 157 O 1 1 -3.439 -2.633 1.364 0.00 0.00 0 -ATOM 158 H 1 1 -3.649 -3.670 1.386 0.00 0.00 0 -ATOM 159 H 1 1 -2.510 -2.391 1.805 0.00 0.00 0 -ATOM 160 O 1 1 -5.667 -1.433 1.614 0.00 0.00 0 -ATOM 161 H 1 1 -4.790 -1.872 1.369 0.00 0.00 0 -ATOM 162 H 1 1 -5.510 -0.485 1.447 0.00 0.00 0 -ATOM 163 O 1 1 -3.523 -2.363 5.027 0.00 0.00 0 -ATOM 164 H 1 1 -3.472 -3.315 4.651 0.00 0.00 0 -ATOM 165 H 1 1 -2.640 -1.955 4.853 0.00 0.00 0 -ATOM 166 O 1 1 -5.785 -1.122 4.370 0.00 0.00 0 -ATOM 167 H 1 1 -5.671 -1.336 3.392 0.00 0.00 0 -ATOM 168 H 1 1 -4.896 -1.621 4.698 0.00 0.00 0 -ATOM 169 O 1 1 -1.588 -6.830 1.994 0.00 0.00 0 -ATOM 170 H 1 1 -0.675 -6.566 2.127 0.00 0.00 0 -ATOM 171 H 1 1 -1.488 -7.782 1.931 0.00 0.00 0 -ATOM 172 O 1 1 0.991 -5.482 1.860 0.00 0.00 0 -ATOM 173 H 1 1 0.888 -5.357 2.866 0.00 0.00 0 -ATOM 174 H 1 1 1.883 -5.957 1.628 0.00 0.00 0 -ATOM 175 O 1 1 -1.395 -6.179 5.140 0.00 0.00 0 -ATOM 176 H 1 1 -2.080 -5.725 4.586 0.00 0.00 0 -ATOM 177 H 1 1 -1.630 -7.114 4.885 0.00 0.00 0 -ATOM 178 O 1 1 1.098 -5.252 4.720 0.00 0.00 0 -ATOM 179 H 1 1 0.158 -5.403 4.826 0.00 0.00 0 -ATOM 180 H 1 1 0.975 -4.261 4.936 0.00 0.00 0 -ATOM 181 O 1 1 1.049 -2.969 1.286 0.00 0.00 0 -ATOM 182 H 1 1 1.071 -2.869 0.203 0.00 0.00 0 -ATOM 183 H 1 1 1.121 -4.042 1.296 0.00 0.00 0 -ATOM 184 O 1 1 -1.077 -1.697 2.070 0.00 0.00 0 -ATOM 185 H 1 1 -0.226 -1.856 1.746 0.00 0.00 0 -ATOM 186 H 1 1 -1.245 -0.803 1.700 0.00 0.00 0 -ATOM 187 O 1 1 1.030 -2.802 5.170 0.00 0.00 0 -ATOM 188 H 1 1 0.241 -2.280 5.001 0.00 0.00 0 -ATOM 189 H 1 1 1.674 -2.180 4.836 0.00 0.00 0 -ATOM 190 O 1 1 -0.961 -1.027 4.548 0.00 0.00 0 -ATOM 191 H 1 1 -1.143 -1.228 3.488 0.00 0.00 0 -ATOM 192 H 1 1 -0.809 0.041 4.648 0.00 0.00 0 -ATOM 193 O 1 1 3.295 -6.541 1.353 0.00 0.00 0 -ATOM 194 H 1 1 4.290 -6.264 1.554 0.00 0.00 0 -ATOM 195 H 1 1 3.311 -7.429 1.673 0.00 0.00 0 -ATOM 196 O 1 1 5.671 -5.554 1.845 0.00 0.00 0 -ATOM 197 H 1 1 5.731 -5.419 2.825 0.00 0.00 0 -ATOM 198 H 1 1 5.908 -4.606 1.681 0.00 0.00 0 -ATOM 199 O 1 1 3.431 -6.201 5.101 0.00 0.00 0 -ATOM 200 H 1 1 2.552 -5.864 4.769 0.00 0.00 0 -ATOM 201 H 1 1 3.390 -7.031 4.678 0.00 0.00 0 -ATOM 202 O 1 1 5.541 -5.017 4.394 0.00 0.00 0 -ATOM 203 H 1 1 4.698 -5.486 4.670 0.00 0.00 0 -ATOM 204 H 1 1 5.103 -4.220 4.363 0.00 0.00 0 -ATOM 205 O 1 1 5.726 -3.024 1.342 0.00 0.00 0 -ATOM 206 H 1 1 6.464 -2.476 1.396 0.00 0.00 0 -ATOM 207 H 1 1 4.905 -2.496 1.528 0.00 0.00 0 -ATOM 208 O 1 1 3.270 -1.664 1.923 0.00 0.00 0 -ATOM 209 H 1 1 2.520 -2.283 1.615 0.00 0.00 0 -ATOM 210 H 1 1 3.168 -1.491 2.875 0.00 0.00 0 -ATOM 211 O 1 1 5.404 -2.156 5.129 0.00 0.00 0 -ATOM 212 H 1 1 5.480 -2.549 5.987 0.00 0.00 0 -ATOM 213 H 1 1 6.343 -1.782 5.033 0.00 0.00 0 -ATOM 214 O 1 1 2.949 -1.156 4.647 0.00 0.00 0 -ATOM 215 H 1 1 3.699 -1.607 5.169 0.00 0.00 0 -ATOM 216 H 1 1 3.180 -0.220 4.865 0.00 0.00 0 -ATOM 217 O 1 1 -5.553 1.189 1.185 0.00 0.00 0 -ATOM 218 H 1 1 -5.504 1.292 0.164 0.00 0.00 0 -ATOM 219 H 1 1 -6.361 1.667 1.276 0.00 0.00 0 -ATOM 220 O 1 1 -3.394 2.331 1.941 0.00 0.00 0 -ATOM 221 H 1 1 -4.284 1.916 1.629 0.00 0.00 0 -ATOM 222 H 1 1 -2.621 1.783 1.712 0.00 0.00 0 -ATOM 223 O 1 1 -5.725 1.435 4.938 0.00 0.00 0 -ATOM 224 H 1 1 -5.742 0.460 4.743 0.00 0.00 0 -ATOM 225 H 1 1 -6.619 1.710 4.792 0.00 0.00 0 -ATOM 226 O 1 1 -3.465 2.704 4.511 0.00 0.00 0 -ATOM 227 H 1 1 -3.318 2.804 3.555 0.00 0.00 0 -ATOM 228 H 1 1 -4.190 2.141 4.581 0.00 0.00 0 -ATOM 229 O 1 1 -3.568 4.999 1.485 0.00 0.00 0 -ATOM 230 H 1 1 -3.621 4.955 0.497 0.00 0.00 0 -ATOM 231 H 1 1 -3.498 3.999 1.667 0.00 0.00 0 -ATOM 232 O 1 1 -5.693 6.514 1.770 0.00 0.00 0 -ATOM 233 H 1 1 -4.826 6.008 1.695 0.00 0.00 0 -ATOM 234 H 1 1 -5.676 6.526 2.753 0.00 0.00 0 -ATOM 235 O 1 1 -3.227 5.215 5.384 0.00 0.00 0 -ATOM 236 H 1 1 -3.360 5.221 6.356 0.00 0.00 0 -ATOM 237 H 1 1 -3.450 4.118 5.215 0.00 0.00 0 -ATOM 238 O 1 1 -5.461 6.615 4.360 0.00 0.00 0 -ATOM 239 H 1 1 -5.569 7.475 4.915 0.00 0.00 0 -ATOM 240 H 1 1 -4.535 6.396 4.413 0.00 0.00 0 -ATOM 241 O 1 1 -1.249 0.792 1.323 0.00 0.00 0 -ATOM 242 H 1 1 -1.212 1.022 0.426 0.00 0.00 0 -ATOM 243 H 1 1 -0.378 1.141 1.452 0.00 0.00 0 -ATOM 244 O 1 1 0.889 2.212 1.815 0.00 0.00 0 -ATOM 245 H 1 1 1.010 2.450 2.827 0.00 0.00 0 -ATOM 246 H 1 1 1.736 1.845 1.796 0.00 0.00 0 -ATOM 247 O 1 1 -0.795 1.467 4.963 0.00 0.00 0 -ATOM 248 H 1 1 -1.694 1.802 4.675 0.00 0.00 0 -ATOM 249 H 1 1 -0.098 2.149 4.801 0.00 0.00 0 -ATOM 250 O 1 1 1.471 2.877 4.167 0.00 0.00 0 -ATOM 251 H 1 1 1.451 3.832 4.564 0.00 0.00 0 -ATOM 252 H 1 1 2.148 2.356 4.689 0.00 0.00 0 -ATOM 253 O 1 1 1.284 4.938 1.027 0.00 0.00 0 -ATOM 254 H 1 1 0.994 4.023 1.181 0.00 0.00 0 -ATOM 255 H 1 1 0.458 5.451 1.328 0.00 0.00 0 -ATOM 256 O 1 1 -1.112 6.021 1.975 0.00 0.00 0 -ATOM 257 H 1 1 -1.943 5.603 1.670 0.00 0.00 0 -ATOM 258 H 1 1 -1.128 6.066 3.049 0.00 0.00 0 -ATOM 259 O 1 1 1.506 5.210 5.308 0.00 0.00 0 -ATOM 260 H 1 1 1.289 5.293 6.317 0.00 0.00 0 -ATOM 261 H 1 1 2.205 5.897 5.305 0.00 0.00 0 -ATOM 262 O 1 1 -1.103 6.455 4.526 0.00 0.00 0 -ATOM 263 H 1 1 -1.849 5.835 4.970 0.00 0.00 0 -ATOM 264 H 1 1 -0.301 6.181 5.010 0.00 0.00 0 -ATOM 265 O 1 1 3.241 1.025 1.425 0.00 0.00 0 -ATOM 266 H 1 1 3.368 0.808 0.448 0.00 0.00 0 -ATOM 267 H 1 1 3.217 0.135 1.701 0.00 0.00 0 -ATOM 268 O 1 1 5.663 2.591 1.726 0.00 0.00 0 -ATOM 269 H 1 1 4.826 2.120 1.569 0.00 0.00 0 -ATOM 270 H 1 1 5.439 3.591 1.431 0.00 0.00 0 -ATOM 271 O 1 1 3.405 1.651 5.327 0.00 0.00 0 -ATOM 272 H 1 1 3.558 1.607 6.267 0.00 0.00 0 -ATOM 273 H 1 1 4.199 2.095 4.997 0.00 0.00 0 -ATOM 274 O 1 1 5.559 2.610 4.415 0.00 0.00 0 -ATOM 275 H 1 1 5.636 2.583 3.374 0.00 0.00 0 -ATOM 276 H 1 1 5.555 3.596 4.618 0.00 0.00 0 -ATOM 277 O 1 1 5.304 5.094 1.434 0.00 0.00 0 -ATOM 278 H 1 1 5.505 5.418 0.478 0.00 0.00 0 -ATOM 279 H 1 1 6.023 5.618 1.796 0.00 0.00 0 -ATOM 280 O 1 1 3.278 6.448 2.004 0.00 0.00 0 -ATOM 281 H 1 1 2.613 5.889 1.661 0.00 0.00 0 -ATOM 282 H 1 1 4.071 5.961 1.845 0.00 0.00 0 -ATOM 283 O 1 1 5.884 5.247 4.989 0.00 0.00 0 -ATOM 284 H 1 1 6.063 5.319 6.013 0.00 0.00 0 -ATOM 285 H 1 1 6.725 5.709 4.746 0.00 0.00 0 -ATOM 286 O 1 1 3.521 6.933 4.494 0.00 0.00 0 -ATOM 287 H 1 1 3.343 6.835 3.453 0.00 0.00 0 -ATOM 288 H 1 1 4.278 6.445 4.751 0.00 0.00 0 -END -TITLE Step: 250 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.745 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.541 -6.344 -4.955 0.00 0.00 0 -ATOM 2 H 1 1 -4.797 -5.698 -4.864 0.00 0.00 0 -ATOM 3 H 1 1 -6.379 -5.969 -4.638 0.00 0.00 0 -ATOM 4 O 1 1 -3.214 -4.854 -4.457 0.00 0.00 0 -ATOM 5 H 1 1 -3.118 -4.923 -3.524 0.00 0.00 0 -ATOM 6 H 1 1 -3.290 -3.880 -4.471 0.00 0.00 0 -ATOM 7 O 1 1 -5.355 -5.948 -1.596 0.00 0.00 0 -ATOM 8 H 1 1 -6.208 -5.706 -1.679 0.00 0.00 0 -ATOM 9 H 1 1 -5.460 -6.300 -0.680 0.00 0.00 0 -ATOM 10 O 1 1 -2.946 -5.212 -1.796 0.00 0.00 0 -ATOM 11 H 1 1 -3.853 -5.572 -1.894 0.00 0.00 0 -ATOM 12 H 1 1 -3.167 -4.284 -1.546 0.00 0.00 0 -ATOM 13 O 1 1 -3.369 -2.224 -4.995 0.00 0.00 0 -ATOM 14 H 1 1 -2.470 -1.868 -4.787 0.00 0.00 0 -ATOM 15 H 1 1 -3.408 -2.076 -5.931 0.00 0.00 0 -ATOM 16 O 1 1 -5.764 -1.662 -4.581 0.00 0.00 0 -ATOM 17 H 1 1 -4.938 -1.962 -4.907 0.00 0.00 0 -ATOM 18 H 1 1 -5.604 -1.476 -3.653 0.00 0.00 0 -ATOM 19 O 1 1 -3.261 -2.676 -1.270 0.00 0.00 0 -ATOM 20 H 1 1 -2.385 -2.335 -1.480 0.00 0.00 0 -ATOM 21 H 1 1 -3.281 -2.671 -0.300 0.00 0.00 0 -ATOM 22 O 1 1 -5.538 -1.360 -1.989 0.00 0.00 0 -ATOM 23 H 1 1 -4.834 -1.987 -1.628 0.00 0.00 0 -ATOM 24 H 1 1 -6.413 -1.757 -1.721 0.00 0.00 0 -ATOM 25 O 1 1 -1.325 -6.499 -5.116 0.00 0.00 0 -ATOM 26 H 1 1 -2.013 -5.835 -4.891 0.00 0.00 0 -ATOM 27 H 1 1 -1.334 -6.271 -6.056 0.00 0.00 0 -ATOM 28 O 1 1 0.996 -5.251 -4.664 0.00 0.00 0 -ATOM 29 H 1 1 0.233 -5.816 -4.887 0.00 0.00 0 -ATOM 30 H 1 1 0.941 -5.243 -3.683 0.00 0.00 0 -ATOM 31 O 1 1 -0.993 -6.637 -1.140 0.00 0.00 0 -ATOM 32 H 1 1 -1.678 -5.982 -1.534 0.00 0.00 0 -ATOM 33 H 1 1 -1.232 -6.393 -0.238 0.00 0.00 0 -ATOM 34 O 1 1 1.044 -5.274 -2.038 0.00 0.00 0 -ATOM 35 H 1 1 0.373 -5.790 -1.470 0.00 0.00 0 -ATOM 36 H 1 1 1.915 -5.861 -1.879 0.00 0.00 0 -ATOM 37 O 1 1 1.503 -2.481 -4.859 0.00 0.00 0 -ATOM 38 H 1 1 1.417 -3.501 -4.766 0.00 0.00 0 -ATOM 39 H 1 1 1.491 -2.529 -5.828 0.00 0.00 0 -ATOM 40 O 1 1 -1.046 -1.208 -4.639 0.00 0.00 0 -ATOM 41 H 1 1 -0.117 -1.429 -4.704 0.00 0.00 0 -ATOM 42 H 1 1 -1.135 -1.243 -3.630 0.00 0.00 0 -ATOM 43 O 1 1 1.095 -2.842 -1.280 0.00 0.00 0 -ATOM 44 H 1 1 1.119 -3.820 -1.741 0.00 0.00 0 -ATOM 45 H 1 1 2.013 -2.544 -1.395 0.00 0.00 0 -ATOM 46 O 1 1 -0.835 -1.245 -1.978 0.00 0.00 0 -ATOM 47 H 1 1 -0.160 -1.804 -1.667 0.00 0.00 0 -ATOM 48 H 1 1 -0.805 -0.396 -1.597 0.00 0.00 0 -ATOM 49 O 1 1 3.291 -6.492 -5.105 0.00 0.00 0 -ATOM 50 H 1 1 2.410 -6.134 -4.988 0.00 0.00 0 -ATOM 51 H 1 1 3.210 -6.534 -6.121 0.00 0.00 0 -ATOM 52 O 1 1 5.585 -5.359 -4.490 0.00 0.00 0 -ATOM 53 H 1 1 4.783 -5.714 -4.766 0.00 0.00 0 -ATOM 54 H 1 1 5.487 -4.347 -4.805 0.00 0.00 0 -ATOM 55 O 1 1 3.225 -6.284 -1.514 0.00 0.00 0 -ATOM 56 H 1 1 3.429 -7.211 -1.710 0.00 0.00 0 -ATOM 57 H 1 1 3.242 -6.350 -0.550 0.00 0.00 0 -ATOM 58 O 1 1 5.746 -5.379 -1.863 0.00 0.00 0 -ATOM 59 H 1 1 5.680 -5.376 -2.913 0.00 0.00 0 -ATOM 60 H 1 1 4.847 -5.662 -1.750 0.00 0.00 0 -ATOM 61 O 1 1 5.559 -2.986 -5.120 0.00 0.00 0 -ATOM 62 H 1 1 6.430 -2.388 -4.824 0.00 0.00 0 -ATOM 63 H 1 1 4.903 -2.481 -4.601 0.00 0.00 0 -ATOM 64 O 1 1 3.585 -1.273 -4.445 0.00 0.00 0 -ATOM 65 H 1 1 2.542 -1.609 -4.688 0.00 0.00 0 -ATOM 66 H 1 1 3.624 -1.235 -3.435 0.00 0.00 0 -ATOM 67 O 1 1 5.867 -2.782 -1.262 0.00 0.00 0 -ATOM 68 H 1 1 5.765 -3.674 -1.752 0.00 0.00 0 -ATOM 69 H 1 1 5.917 -3.123 -0.306 0.00 0.00 0 -ATOM 70 O 1 1 3.478 -1.471 -1.685 0.00 0.00 0 -ATOM 71 H 1 1 4.161 -1.720 -1.184 0.00 0.00 0 -ATOM 72 H 1 1 3.646 -0.457 -1.588 0.00 0.00 0 -ATOM 73 O 1 1 -5.933 1.436 -5.309 0.00 0.00 0 -ATOM 74 H 1 1 -6.128 0.510 -5.223 0.00 0.00 0 -ATOM 75 H 1 1 -5.771 1.524 -6.310 0.00 0.00 0 -ATOM 76 O 1 1 -3.732 2.726 -4.503 0.00 0.00 0 -ATOM 77 H 1 1 -4.436 2.193 -4.872 0.00 0.00 0 -ATOM 78 H 1 1 -2.894 2.188 -4.839 0.00 0.00 0 -ATOM 79 O 1 1 -5.648 1.478 -1.364 0.00 0.00 0 -ATOM 80 H 1 1 -5.706 0.520 -1.568 0.00 0.00 0 -ATOM 81 H 1 1 -6.489 1.836 -1.749 0.00 0.00 0 -ATOM 82 O 1 1 -3.252 2.542 -1.739 0.00 0.00 0 -ATOM 83 H 1 1 -3.383 2.721 -2.664 0.00 0.00 0 -ATOM 84 H 1 1 -4.120 2.128 -1.541 0.00 0.00 0 -ATOM 85 O 1 1 -3.322 5.369 -4.895 0.00 0.00 0 -ATOM 86 H 1 1 -3.414 4.442 -4.856 0.00 0.00 0 -ATOM 87 H 1 1 -4.047 5.929 -4.682 0.00 0.00 0 -ATOM 88 O 1 1 -5.591 6.765 -4.389 0.00 0.00 0 -ATOM 89 H 1 1 -5.346 7.655 -4.709 0.00 0.00 0 -ATOM 90 H 1 1 -5.577 6.976 -3.420 0.00 0.00 0 -ATOM 91 O 1 1 -3.383 5.199 -1.254 0.00 0.00 0 -ATOM 92 H 1 1 -3.334 4.223 -1.525 0.00 0.00 0 -ATOM 93 H 1 1 -2.491 5.629 -1.484 0.00 0.00 0 -ATOM 94 O 1 1 -5.340 6.856 -1.809 0.00 0.00 0 -ATOM 95 H 1 1 -5.119 7.667 -1.546 0.00 0.00 0 -ATOM 96 H 1 1 -4.619 6.194 -1.543 0.00 0.00 0 -ATOM 97 O 1 1 -1.742 1.321 -5.145 0.00 0.00 0 -ATOM 98 H 1 1 -1.541 0.316 -4.910 0.00 0.00 0 -ATOM 99 H 1 1 -1.312 1.312 -6.048 0.00 0.00 0 -ATOM 100 O 1 1 1.021 2.242 -4.812 0.00 0.00 0 -ATOM 101 H 1 1 0.084 2.090 -4.915 0.00 0.00 0 -ATOM 102 H 1 1 1.128 3.208 -4.898 0.00 0.00 0 -ATOM 103 O 1 1 -0.964 1.451 -1.134 0.00 0.00 0 -ATOM 104 H 1 1 -1.784 1.961 -1.307 0.00 0.00 0 -ATOM 105 H 1 1 -0.270 2.125 -1.048 0.00 0.00 0 -ATOM 106 O 1 1 1.425 2.634 -2.053 0.00 0.00 0 -ATOM 107 H 1 1 1.269 2.447 -3.010 0.00 0.00 0 -ATOM 108 H 1 1 1.503 3.655 -1.929 0.00 0.00 0 -ATOM 109 O 1 1 1.000 4.972 -4.683 0.00 0.00 0 -ATOM 110 H 1 1 0.181 5.704 -4.511 0.00 0.00 0 -ATOM 111 H 1 1 1.812 5.423 -4.483 0.00 0.00 0 -ATOM 112 O 1 1 -0.900 6.592 -4.529 0.00 0.00 0 -ATOM 113 H 1 1 -1.213 7.608 -4.701 0.00 0.00 0 -ATOM 114 H 1 1 -1.749 6.111 -4.724 0.00 0.00 0 -ATOM 115 O 1 1 1.206 5.047 -1.643 0.00 0.00 0 -ATOM 116 H 1 1 0.279 5.360 -1.735 0.00 0.00 0 -ATOM 117 H 1 1 1.303 5.064 -0.704 0.00 0.00 0 -ATOM 118 O 1 1 -1.046 6.505 -1.759 0.00 0.00 0 -ATOM 119 H 1 1 -0.948 7.494 -1.589 0.00 0.00 0 -ATOM 120 H 1 1 -1.092 6.535 -2.766 0.00 0.00 0 -ATOM 121 O 1 1 3.565 1.263 -4.909 0.00 0.00 0 -ATOM 122 H 1 1 3.572 0.243 -4.733 0.00 0.00 0 -ATOM 123 H 1 1 2.667 1.465 -4.995 0.00 0.00 0 -ATOM 124 O 1 1 5.763 2.840 -4.409 0.00 0.00 0 -ATOM 125 H 1 1 6.499 2.262 -4.761 0.00 0.00 0 -ATOM 126 H 1 1 5.015 2.240 -4.627 0.00 0.00 0 -ATOM 127 O 1 1 3.639 1.141 -1.205 0.00 0.00 0 -ATOM 128 H 1 1 2.966 1.664 -1.494 0.00 0.00 0 -ATOM 129 H 1 1 4.470 1.848 -1.223 0.00 0.00 0 -ATOM 130 O 1 1 5.492 2.809 -1.731 0.00 0.00 0 -ATOM 131 H 1 1 5.497 2.901 -2.708 0.00 0.00 0 -ATOM 132 H 1 1 5.532 3.773 -1.439 0.00 0.00 0 -ATOM 133 O 1 1 5.937 5.528 -5.202 0.00 0.00 0 -ATOM 134 H 1 1 6.736 6.013 -4.728 0.00 0.00 0 -ATOM 135 H 1 1 5.862 4.737 -4.595 0.00 0.00 0 -ATOM 136 O 1 1 3.408 6.442 -4.670 0.00 0.00 0 -ATOM 137 H 1 1 3.428 7.358 -4.942 0.00 0.00 0 -ATOM 138 H 1 1 4.194 5.986 -5.002 0.00 0.00 0 -ATOM 139 O 1 1 5.934 5.928 -1.050 0.00 0.00 0 -ATOM 140 H 1 1 6.763 6.419 -1.416 0.00 0.00 0 -ATOM 141 H 1 1 5.110 6.498 -1.341 0.00 0.00 0 -ATOM 142 O 1 1 3.496 6.728 -1.955 0.00 0.00 0 -ATOM 143 H 1 1 2.772 6.217 -1.629 0.00 0.00 0 -ATOM 144 H 1 1 3.305 6.565 -2.968 0.00 0.00 0 -ATOM 145 O 1 1 -5.874 -6.811 0.820 0.00 0.00 0 -ATOM 146 H 1 1 -6.758 -6.581 1.316 0.00 0.00 0 -ATOM 147 H 1 1 -5.862 -7.827 0.923 0.00 0.00 0 -ATOM 148 O 1 1 -3.722 -5.255 1.746 0.00 0.00 0 -ATOM 149 H 1 1 -4.341 -5.960 1.478 0.00 0.00 0 -ATOM 150 H 1 1 -2.914 -5.866 1.800 0.00 0.00 0 -ATOM 151 O 1 1 -5.743 -6.638 5.195 0.00 0.00 0 -ATOM 152 H 1 1 -5.832 -6.669 6.176 0.00 0.00 0 -ATOM 153 H 1 1 -6.635 -6.125 5.221 0.00 0.00 0 -ATOM 154 O 1 1 -3.597 -4.943 4.200 0.00 0.00 0 -ATOM 155 H 1 1 -3.813 -4.982 3.230 0.00 0.00 0 -ATOM 156 H 1 1 -4.281 -5.531 4.569 0.00 0.00 0 -ATOM 157 O 1 1 -3.441 -2.607 1.373 0.00 0.00 0 -ATOM 158 H 1 1 -3.615 -3.673 1.395 0.00 0.00 0 -ATOM 159 H 1 1 -2.517 -2.525 1.741 0.00 0.00 0 -ATOM 160 O 1 1 -5.686 -1.434 1.597 0.00 0.00 0 -ATOM 161 H 1 1 -4.780 -1.851 1.385 0.00 0.00 0 -ATOM 162 H 1 1 -5.516 -0.500 1.498 0.00 0.00 0 -ATOM 163 O 1 1 -3.519 -2.355 5.011 0.00 0.00 0 -ATOM 164 H 1 1 -3.469 -3.334 4.750 0.00 0.00 0 -ATOM 165 H 1 1 -2.661 -1.945 4.901 0.00 0.00 0 -ATOM 166 O 1 1 -5.778 -1.135 4.374 0.00 0.00 0 -ATOM 167 H 1 1 -5.652 -1.435 3.492 0.00 0.00 0 -ATOM 168 H 1 1 -4.948 -1.636 4.671 0.00 0.00 0 -ATOM 169 O 1 1 -1.573 -6.820 1.998 0.00 0.00 0 -ATOM 170 H 1 1 -0.668 -6.485 2.111 0.00 0.00 0 -ATOM 171 H 1 1 -1.456 -7.782 1.850 0.00 0.00 0 -ATOM 172 O 1 1 0.989 -5.480 1.835 0.00 0.00 0 -ATOM 173 H 1 1 0.940 -5.333 2.838 0.00 0.00 0 -ATOM 174 H 1 1 1.810 -5.976 1.661 0.00 0.00 0 -ATOM 175 O 1 1 -1.391 -6.167 5.134 0.00 0.00 0 -ATOM 176 H 1 1 -2.141 -5.720 4.591 0.00 0.00 0 -ATOM 177 H 1 1 -1.653 -7.079 4.839 0.00 0.00 0 -ATOM 178 O 1 1 1.114 -5.259 4.713 0.00 0.00 0 -ATOM 179 H 1 1 0.125 -5.402 4.880 0.00 0.00 0 -ATOM 180 H 1 1 0.950 -4.255 4.902 0.00 0.00 0 -ATOM 181 O 1 1 1.051 -2.979 1.274 0.00 0.00 0 -ATOM 182 H 1 1 1.039 -2.975 0.295 0.00 0.00 0 -ATOM 183 H 1 1 1.019 -3.952 1.232 0.00 0.00 0 -ATOM 184 O 1 1 -1.081 -1.708 2.048 0.00 0.00 0 -ATOM 185 H 1 1 -0.153 -1.816 1.832 0.00 0.00 0 -ATOM 186 H 1 1 -1.315 -0.731 1.726 0.00 0.00 0 -ATOM 187 O 1 1 1.039 -2.803 5.136 0.00 0.00 0 -ATOM 188 H 1 1 0.130 -2.285 5.022 0.00 0.00 0 -ATOM 189 H 1 1 1.726 -2.219 4.822 0.00 0.00 0 -ATOM 190 O 1 1 -0.979 -1.028 4.541 0.00 0.00 0 -ATOM 191 H 1 1 -1.128 -1.203 3.531 0.00 0.00 0 -ATOM 192 H 1 1 -0.811 -0.117 4.635 0.00 0.00 0 -ATOM 193 O 1 1 3.278 -6.534 1.371 0.00 0.00 0 -ATOM 194 H 1 1 4.268 -6.261 1.474 0.00 0.00 0 -ATOM 195 H 1 1 3.357 -7.483 1.664 0.00 0.00 0 -ATOM 196 O 1 1 5.687 -5.559 1.838 0.00 0.00 0 -ATOM 197 H 1 1 5.769 -5.419 2.810 0.00 0.00 0 -ATOM 198 H 1 1 5.882 -4.639 1.741 0.00 0.00 0 -ATOM 199 O 1 1 3.434 -6.202 5.077 0.00 0.00 0 -ATOM 200 H 1 1 2.495 -5.804 4.757 0.00 0.00 0 -ATOM 201 H 1 1 3.442 -7.104 4.656 0.00 0.00 0 -ATOM 202 O 1 1 5.538 -5.021 4.394 0.00 0.00 0 -ATOM 203 H 1 1 4.700 -5.451 4.634 0.00 0.00 0 -ATOM 204 H 1 1 5.084 -4.167 4.339 0.00 0.00 0 -ATOM 205 O 1 1 5.732 -3.027 1.344 0.00 0.00 0 -ATOM 206 H 1 1 6.460 -2.372 1.440 0.00 0.00 0 -ATOM 207 H 1 1 4.980 -2.480 1.575 0.00 0.00 0 -ATOM 208 O 1 1 3.264 -1.649 1.916 0.00 0.00 0 -ATOM 209 H 1 1 2.434 -2.158 1.666 0.00 0.00 0 -ATOM 210 H 1 1 3.190 -1.541 2.916 0.00 0.00 0 -ATOM 211 O 1 1 5.393 -2.158 5.086 0.00 0.00 0 -ATOM 212 H 1 1 5.471 -2.565 5.928 0.00 0.00 0 -ATOM 213 H 1 1 6.299 -1.786 4.991 0.00 0.00 0 -ATOM 214 O 1 1 2.943 -1.162 4.650 0.00 0.00 0 -ATOM 215 H 1 1 3.677 -1.624 5.071 0.00 0.00 0 -ATOM 216 H 1 1 3.225 -0.244 4.857 0.00 0.00 0 -ATOM 217 O 1 1 -5.548 1.203 1.186 0.00 0.00 0 -ATOM 218 H 1 1 -5.484 1.237 0.162 0.00 0.00 0 -ATOM 219 H 1 1 -6.423 1.694 1.317 0.00 0.00 0 -ATOM 220 O 1 1 -3.398 2.331 1.926 0.00 0.00 0 -ATOM 221 H 1 1 -4.276 1.871 1.615 0.00 0.00 0 -ATOM 222 H 1 1 -2.650 1.721 1.774 0.00 0.00 0 -ATOM 223 O 1 1 -5.727 1.429 4.913 0.00 0.00 0 -ATOM 224 H 1 1 -5.756 0.450 4.701 0.00 0.00 0 -ATOM 225 H 1 1 -6.624 1.679 4.780 0.00 0.00 0 -ATOM 226 O 1 1 -3.474 2.720 4.512 0.00 0.00 0 -ATOM 227 H 1 1 -3.374 2.874 3.480 0.00 0.00 0 -ATOM 228 H 1 1 -4.282 2.116 4.513 0.00 0.00 0 -ATOM 229 O 1 1 -3.563 5.001 1.500 0.00 0.00 0 -ATOM 230 H 1 1 -3.660 4.937 0.504 0.00 0.00 0 -ATOM 231 H 1 1 -3.495 3.997 1.669 0.00 0.00 0 -ATOM 232 O 1 1 -5.695 6.511 1.762 0.00 0.00 0 -ATOM 233 H 1 1 -4.847 5.943 1.765 0.00 0.00 0 -ATOM 234 H 1 1 -5.696 6.476 2.728 0.00 0.00 0 -ATOM 235 O 1 1 -3.208 5.207 5.374 0.00 0.00 0 -ATOM 236 H 1 1 -3.435 5.218 6.286 0.00 0.00 0 -ATOM 237 H 1 1 -3.455 4.199 5.234 0.00 0.00 0 -ATOM 238 O 1 1 -5.456 6.617 4.360 0.00 0.00 0 -ATOM 239 H 1 1 -5.485 7.485 4.760 0.00 0.00 0 -ATOM 240 H 1 1 -4.593 6.367 4.407 0.00 0.00 0 -ATOM 241 O 1 1 -1.252 0.795 1.320 0.00 0.00 0 -ATOM 242 H 1 1 -1.194 0.950 0.346 0.00 0.00 0 -ATOM 243 H 1 1 -0.421 1.225 1.524 0.00 0.00 0 -ATOM 244 O 1 1 0.888 2.217 1.795 0.00 0.00 0 -ATOM 245 H 1 1 1.004 2.483 2.732 0.00 0.00 0 -ATOM 246 H 1 1 1.784 1.866 1.842 0.00 0.00 0 -ATOM 247 O 1 1 -0.813 1.491 4.930 0.00 0.00 0 -ATOM 248 H 1 1 -1.613 1.872 4.643 0.00 0.00 0 -ATOM 249 H 1 1 -0.132 2.125 4.676 0.00 0.00 0 -ATOM 250 O 1 1 1.442 2.877 4.160 0.00 0.00 0 -ATOM 251 H 1 1 1.445 3.796 4.616 0.00 0.00 0 -ATOM 252 H 1 1 2.069 2.410 4.701 0.00 0.00 0 -ATOM 253 O 1 1 1.283 4.946 1.018 0.00 0.00 0 -ATOM 254 H 1 1 0.958 4.056 1.212 0.00 0.00 0 -ATOM 255 H 1 1 0.524 5.369 1.343 0.00 0.00 0 -ATOM 256 O 1 1 -1.120 6.016 1.965 0.00 0.00 0 -ATOM 257 H 1 1 -1.933 5.629 1.691 0.00 0.00 0 -ATOM 258 H 1 1 -1.132 6.009 3.026 0.00 0.00 0 -ATOM 259 O 1 1 1.495 5.218 5.299 0.00 0.00 0 -ATOM 260 H 1 1 1.225 5.307 6.147 0.00 0.00 0 -ATOM 261 H 1 1 2.287 5.938 5.200 0.00 0.00 0 -ATOM 262 O 1 1 -1.106 6.451 4.526 0.00 0.00 0 -ATOM 263 H 1 1 -1.878 5.904 4.849 0.00 0.00 0 -ATOM 264 H 1 1 -0.288 6.177 5.040 0.00 0.00 0 -ATOM 265 O 1 1 3.230 1.045 1.433 0.00 0.00 0 -ATOM 266 H 1 1 3.369 0.820 0.465 0.00 0.00 0 -ATOM 267 H 1 1 3.183 0.071 1.771 0.00 0.00 0 -ATOM 268 O 1 1 5.672 2.568 1.729 0.00 0.00 0 -ATOM 269 H 1 1 4.810 2.193 1.554 0.00 0.00 0 -ATOM 270 H 1 1 5.439 3.596 1.562 0.00 0.00 0 -ATOM 271 O 1 1 3.419 1.630 5.292 0.00 0.00 0 -ATOM 272 H 1 1 3.610 1.668 6.268 0.00 0.00 0 -ATOM 273 H 1 1 4.230 2.106 5.007 0.00 0.00 0 -ATOM 274 O 1 1 5.566 2.618 4.415 0.00 0.00 0 -ATOM 275 H 1 1 5.691 2.600 3.430 0.00 0.00 0 -ATOM 276 H 1 1 5.503 3.563 4.543 0.00 0.00 0 -ATOM 277 O 1 1 5.322 5.091 1.427 0.00 0.00 0 -ATOM 278 H 1 1 5.438 5.401 0.490 0.00 0.00 0 -ATOM 279 H 1 1 6.058 5.653 1.837 0.00 0.00 0 -ATOM 280 O 1 1 3.255 6.450 1.975 0.00 0.00 0 -ATOM 281 H 1 1 2.574 5.853 1.699 0.00 0.00 0 -ATOM 282 H 1 1 4.125 5.852 1.712 0.00 0.00 0 -ATOM 283 O 1 1 5.874 5.268 4.957 0.00 0.00 0 -ATOM 284 H 1 1 6.023 5.373 6.005 0.00 0.00 0 -ATOM 285 H 1 1 6.720 5.673 4.785 0.00 0.00 0 -ATOM 286 O 1 1 3.509 6.919 4.470 0.00 0.00 0 -ATOM 287 H 1 1 3.360 6.830 3.509 0.00 0.00 0 -ATOM 288 H 1 1 4.289 6.459 4.714 0.00 0.00 0 -END -TITLE Step: 260 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.713 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.539 -6.345 -4.959 0.00 0.00 0 -ATOM 2 H 1 1 -4.848 -5.707 -4.886 0.00 0.00 0 -ATOM 3 H 1 1 -6.358 -5.975 -4.680 0.00 0.00 0 -ATOM 4 O 1 1 -3.213 -4.852 -4.464 0.00 0.00 0 -ATOM 5 H 1 1 -3.077 -4.955 -3.477 0.00 0.00 0 -ATOM 6 H 1 1 -3.237 -3.870 -4.480 0.00 0.00 0 -ATOM 7 O 1 1 -5.343 -5.950 -1.603 0.00 0.00 0 -ATOM 8 H 1 1 -6.297 -5.665 -1.638 0.00 0.00 0 -ATOM 9 H 1 1 -5.397 -6.368 -0.690 0.00 0.00 0 -ATOM 10 O 1 1 -2.962 -5.210 -1.785 0.00 0.00 0 -ATOM 11 H 1 1 -3.895 -5.490 -1.885 0.00 0.00 0 -ATOM 12 H 1 1 -3.193 -4.287 -1.525 0.00 0.00 0 -ATOM 13 O 1 1 -3.379 -2.204 -4.974 0.00 0.00 0 -ATOM 14 H 1 1 -2.461 -1.852 -4.806 0.00 0.00 0 -ATOM 15 H 1 1 -3.388 -2.158 -5.976 0.00 0.00 0 -ATOM 16 O 1 1 -5.776 -1.633 -4.579 0.00 0.00 0 -ATOM 17 H 1 1 -4.928 -2.031 -4.939 0.00 0.00 0 -ATOM 18 H 1 1 -5.621 -1.506 -3.699 0.00 0.00 0 -ATOM 19 O 1 1 -3.270 -2.684 -1.268 0.00 0.00 0 -ATOM 20 H 1 1 -2.387 -2.306 -1.397 0.00 0.00 0 -ATOM 21 H 1 1 -3.308 -2.624 -0.279 0.00 0.00 0 -ATOM 22 O 1 1 -5.558 -1.344 -1.998 0.00 0.00 0 -ATOM 23 H 1 1 -4.852 -1.937 -1.649 0.00 0.00 0 -ATOM 24 H 1 1 -6.361 -1.748 -1.647 0.00 0.00 0 -ATOM 25 O 1 1 -1.315 -6.522 -5.099 0.00 0.00 0 -ATOM 26 H 1 1 -1.977 -5.796 -4.897 0.00 0.00 0 -ATOM 27 H 1 1 -1.340 -6.354 -6.045 0.00 0.00 0 -ATOM 28 O 1 1 0.991 -5.235 -4.664 0.00 0.00 0 -ATOM 29 H 1 1 0.232 -5.763 -4.795 0.00 0.00 0 -ATOM 30 H 1 1 0.889 -5.216 -3.652 0.00 0.00 0 -ATOM 31 O 1 1 -0.998 -6.643 -1.128 0.00 0.00 0 -ATOM 32 H 1 1 -1.717 -6.015 -1.575 0.00 0.00 0 -ATOM 33 H 1 1 -1.276 -6.401 -0.313 0.00 0.00 0 -ATOM 34 O 1 1 1.051 -5.279 -2.022 0.00 0.00 0 -ATOM 35 H 1 1 0.324 -5.775 -1.450 0.00 0.00 0 -ATOM 36 H 1 1 1.992 -5.862 -1.960 0.00 0.00 0 -ATOM 37 O 1 1 1.494 -2.494 -4.841 0.00 0.00 0 -ATOM 38 H 1 1 1.367 -3.461 -4.715 0.00 0.00 0 -ATOM 39 H 1 1 1.492 -2.562 -5.784 0.00 0.00 0 -ATOM 40 O 1 1 -1.052 -1.203 -4.626 0.00 0.00 0 -ATOM 41 H 1 1 -0.157 -1.449 -4.688 0.00 0.00 0 -ATOM 42 H 1 1 -1.106 -1.202 -3.637 0.00 0.00 0 -ATOM 43 O 1 1 1.105 -2.827 -1.286 0.00 0.00 0 -ATOM 44 H 1 1 1.076 -3.777 -1.677 0.00 0.00 0 -ATOM 45 H 1 1 2.034 -2.541 -1.326 0.00 0.00 0 -ATOM 46 O 1 1 -0.833 -1.256 -1.973 0.00 0.00 0 -ATOM 47 H 1 1 -0.012 -1.897 -1.613 0.00 0.00 0 -ATOM 48 H 1 1 -0.810 -0.385 -1.607 0.00 0.00 0 -ATOM 49 O 1 1 3.302 -6.469 -5.084 0.00 0.00 0 -ATOM 50 H 1 1 2.399 -6.175 -4.966 0.00 0.00 0 -ATOM 51 H 1 1 3.199 -6.495 -6.062 0.00 0.00 0 -ATOM 52 O 1 1 5.613 -5.348 -4.472 0.00 0.00 0 -ATOM 53 H 1 1 4.749 -5.834 -4.810 0.00 0.00 0 -ATOM 54 H 1 1 5.491 -4.375 -4.838 0.00 0.00 0 -ATOM 55 O 1 1 3.249 -6.286 -1.510 0.00 0.00 0 -ATOM 56 H 1 1 3.419 -7.200 -1.786 0.00 0.00 0 -ATOM 57 H 1 1 3.264 -6.399 -0.560 0.00 0.00 0 -ATOM 58 O 1 1 5.763 -5.382 -1.861 0.00 0.00 0 -ATOM 59 H 1 1 5.611 -5.368 -2.801 0.00 0.00 0 -ATOM 60 H 1 1 4.829 -5.677 -1.689 0.00 0.00 0 -ATOM 61 O 1 1 5.569 -2.991 -5.109 0.00 0.00 0 -ATOM 62 H 1 1 6.390 -2.409 -4.826 0.00 0.00 0 -ATOM 63 H 1 1 4.905 -2.420 -4.521 0.00 0.00 0 -ATOM 64 O 1 1 3.565 -1.269 -4.431 0.00 0.00 0 -ATOM 65 H 1 1 2.544 -1.640 -4.611 0.00 0.00 0 -ATOM 66 H 1 1 3.605 -1.298 -3.473 0.00 0.00 0 -ATOM 67 O 1 1 5.883 -2.787 -1.262 0.00 0.00 0 -ATOM 68 H 1 1 5.801 -3.645 -1.790 0.00 0.00 0 -ATOM 69 H 1 1 6.026 -3.214 -0.363 0.00 0.00 0 -ATOM 70 O 1 1 3.472 -1.463 -1.694 0.00 0.00 0 -ATOM 71 H 1 1 4.268 -1.800 -1.195 0.00 0.00 0 -ATOM 72 H 1 1 3.576 -0.482 -1.485 0.00 0.00 0 -ATOM 73 O 1 1 -5.932 1.444 -5.291 0.00 0.00 0 -ATOM 74 H 1 1 -6.082 0.458 -5.240 0.00 0.00 0 -ATOM 75 H 1 1 -5.771 1.455 -6.240 0.00 0.00 0 -ATOM 76 O 1 1 -3.734 2.741 -4.494 0.00 0.00 0 -ATOM 77 H 1 1 -4.413 2.145 -4.769 0.00 0.00 0 -ATOM 78 H 1 1 -2.885 2.171 -4.778 0.00 0.00 0 -ATOM 79 O 1 1 -5.655 1.486 -1.359 0.00 0.00 0 -ATOM 80 H 1 1 -5.741 0.531 -1.564 0.00 0.00 0 -ATOM 81 H 1 1 -6.505 1.832 -1.679 0.00 0.00 0 -ATOM 82 O 1 1 -3.234 2.554 -1.709 0.00 0.00 0 -ATOM 83 H 1 1 -3.493 2.683 -2.688 0.00 0.00 0 -ATOM 84 H 1 1 -4.115 2.125 -1.545 0.00 0.00 0 -ATOM 85 O 1 1 -3.313 5.375 -4.863 0.00 0.00 0 -ATOM 86 H 1 1 -3.361 4.368 -4.797 0.00 0.00 0 -ATOM 87 H 1 1 -4.073 5.927 -4.723 0.00 0.00 0 -ATOM 88 O 1 1 -5.563 6.760 -4.392 0.00 0.00 0 -ATOM 89 H 1 1 -5.400 7.621 -4.654 0.00 0.00 0 -ATOM 90 H 1 1 -5.605 6.877 -3.456 0.00 0.00 0 -ATOM 91 O 1 1 -3.379 5.214 -1.239 0.00 0.00 0 -ATOM 92 H 1 1 -3.369 4.291 -1.530 0.00 0.00 0 -ATOM 93 H 1 1 -2.545 5.596 -1.421 0.00 0.00 0 -ATOM 94 O 1 1 -5.338 6.864 -1.822 0.00 0.00 0 -ATOM 95 H 1 1 -4.996 7.721 -1.420 0.00 0.00 0 -ATOM 96 H 1 1 -4.614 6.165 -1.520 0.00 0.00 0 -ATOM 97 O 1 1 -1.757 1.321 -5.136 0.00 0.00 0 -ATOM 98 H 1 1 -1.501 0.408 -4.826 0.00 0.00 0 -ATOM 99 H 1 1 -1.278 1.327 -6.053 0.00 0.00 0 -ATOM 100 O 1 1 1.031 2.255 -4.808 0.00 0.00 0 -ATOM 101 H 1 1 0.035 2.137 -4.854 0.00 0.00 0 -ATOM 102 H 1 1 1.061 3.264 -4.851 0.00 0.00 0 -ATOM 103 O 1 1 -0.948 1.430 -1.142 0.00 0.00 0 -ATOM 104 H 1 1 -1.793 1.974 -1.334 0.00 0.00 0 -ATOM 105 H 1 1 -0.236 2.089 -1.083 0.00 0.00 0 -ATOM 106 O 1 1 1.452 2.611 -2.040 0.00 0.00 0 -ATOM 107 H 1 1 1.296 2.441 -2.981 0.00 0.00 0 -ATOM 108 H 1 1 1.490 3.658 -1.976 0.00 0.00 0 -ATOM 109 O 1 1 0.998 4.961 -4.655 0.00 0.00 0 -ATOM 110 H 1 1 0.213 5.665 -4.522 0.00 0.00 0 -ATOM 111 H 1 1 1.787 5.483 -4.423 0.00 0.00 0 -ATOM 112 O 1 1 -0.915 6.594 -4.502 0.00 0.00 0 -ATOM 113 H 1 1 -1.108 7.554 -4.714 0.00 0.00 0 -ATOM 114 H 1 1 -1.720 6.125 -4.692 0.00 0.00 0 -ATOM 115 O 1 1 1.228 5.025 -1.654 0.00 0.00 0 -ATOM 116 H 1 1 0.311 5.365 -1.710 0.00 0.00 0 -ATOM 117 H 1 1 1.330 5.033 -0.696 0.00 0.00 0 -ATOM 118 O 1 1 -1.033 6.510 -1.760 0.00 0.00 0 -ATOM 119 H 1 1 -0.926 7.373 -1.517 0.00 0.00 0 -ATOM 120 H 1 1 -1.147 6.614 -2.738 0.00 0.00 0 -ATOM 121 O 1 1 3.579 1.270 -4.896 0.00 0.00 0 -ATOM 122 H 1 1 3.562 0.308 -4.692 0.00 0.00 0 -ATOM 123 H 1 1 2.634 1.364 -4.902 0.00 0.00 0 -ATOM 124 O 1 1 5.747 2.846 -4.405 0.00 0.00 0 -ATOM 125 H 1 1 6.503 2.314 -4.745 0.00 0.00 0 -ATOM 126 H 1 1 5.123 2.137 -4.616 0.00 0.00 0 -ATOM 127 O 1 1 3.635 1.141 -1.221 0.00 0.00 0 -ATOM 128 H 1 1 2.889 1.747 -1.500 0.00 0.00 0 -ATOM 129 H 1 1 4.434 1.698 -1.252 0.00 0.00 0 -ATOM 130 O 1 1 5.474 2.821 -1.718 0.00 0.00 0 -ATOM 131 H 1 1 5.443 2.901 -2.721 0.00 0.00 0 -ATOM 132 H 1 1 5.532 3.693 -1.399 0.00 0.00 0 -ATOM 133 O 1 1 5.926 5.535 -5.187 0.00 0.00 0 -ATOM 134 H 1 1 6.717 5.918 -4.779 0.00 0.00 0 -ATOM 135 H 1 1 5.817 4.751 -4.609 0.00 0.00 0 -ATOM 136 O 1 1 3.394 6.440 -4.656 0.00 0.00 0 -ATOM 137 H 1 1 3.492 7.337 -4.940 0.00 0.00 0 -ATOM 138 H 1 1 4.271 6.066 -5.055 0.00 0.00 0 -ATOM 139 O 1 1 5.942 5.925 -1.064 0.00 0.00 0 -ATOM 140 H 1 1 6.773 6.363 -1.407 0.00 0.00 0 -ATOM 141 H 1 1 5.215 6.417 -1.384 0.00 0.00 0 -ATOM 142 O 1 1 3.490 6.697 -1.958 0.00 0.00 0 -ATOM 143 H 1 1 2.705 6.212 -1.673 0.00 0.00 0 -ATOM 144 H 1 1 3.323 6.617 -2.988 0.00 0.00 0 -ATOM 145 O 1 1 -5.870 -6.820 0.837 0.00 0.00 0 -ATOM 146 H 1 1 -6.719 -6.535 1.262 0.00 0.00 0 -ATOM 147 H 1 1 -5.805 -7.867 0.939 0.00 0.00 0 -ATOM 148 O 1 1 -3.719 -5.283 1.733 0.00 0.00 0 -ATOM 149 H 1 1 -4.325 -6.002 1.544 0.00 0.00 0 -ATOM 150 H 1 1 -2.997 -5.883 1.840 0.00 0.00 0 -ATOM 151 O 1 1 -5.747 -6.629 5.177 0.00 0.00 0 -ATOM 152 H 1 1 -5.776 -6.726 6.117 0.00 0.00 0 -ATOM 153 H 1 1 -6.615 -6.159 5.218 0.00 0.00 0 -ATOM 154 O 1 1 -3.582 -4.965 4.181 0.00 0.00 0 -ATOM 155 H 1 1 -3.834 -4.962 3.264 0.00 0.00 0 -ATOM 156 H 1 1 -4.305 -5.485 4.558 0.00 0.00 0 -ATOM 157 O 1 1 -3.444 -2.592 1.380 0.00 0.00 0 -ATOM 158 H 1 1 -3.545 -3.558 1.443 0.00 0.00 0 -ATOM 159 H 1 1 -2.534 -2.634 1.685 0.00 0.00 0 -ATOM 160 O 1 1 -5.705 -1.441 1.582 0.00 0.00 0 -ATOM 161 H 1 1 -4.801 -1.821 1.425 0.00 0.00 0 -ATOM 162 H 1 1 -5.530 -0.466 1.533 0.00 0.00 0 -ATOM 163 O 1 1 -3.517 -2.348 4.998 0.00 0.00 0 -ATOM 164 H 1 1 -3.443 -3.305 4.843 0.00 0.00 0 -ATOM 165 H 1 1 -2.636 -1.950 4.926 0.00 0.00 0 -ATOM 166 O 1 1 -5.767 -1.151 4.385 0.00 0.00 0 -ATOM 167 H 1 1 -5.662 -1.523 3.515 0.00 0.00 0 -ATOM 168 H 1 1 -5.026 -1.629 4.661 0.00 0.00 0 -ATOM 169 O 1 1 -1.558 -6.809 2.002 0.00 0.00 0 -ATOM 170 H 1 1 -0.663 -6.420 2.090 0.00 0.00 0 -ATOM 171 H 1 1 -1.414 -7.773 1.796 0.00 0.00 0 -ATOM 172 O 1 1 0.980 -5.477 1.817 0.00 0.00 0 -ATOM 173 H 1 1 1.042 -5.327 2.729 0.00 0.00 0 -ATOM 174 H 1 1 1.790 -5.996 1.705 0.00 0.00 0 -ATOM 175 O 1 1 -1.394 -6.157 5.122 0.00 0.00 0 -ATOM 176 H 1 1 -2.149 -5.717 4.655 0.00 0.00 0 -ATOM 177 H 1 1 -1.635 -7.013 4.819 0.00 0.00 0 -ATOM 178 O 1 1 1.121 -5.264 4.707 0.00 0.00 0 -ATOM 179 H 1 1 0.160 -5.461 4.945 0.00 0.00 0 -ATOM 180 H 1 1 0.998 -4.266 4.865 0.00 0.00 0 -ATOM 181 O 1 1 1.056 -2.986 1.260 0.00 0.00 0 -ATOM 182 H 1 1 1.005 -3.031 0.341 0.00 0.00 0 -ATOM 183 H 1 1 0.905 -3.904 1.243 0.00 0.00 0 -ATOM 184 O 1 1 -1.091 -1.708 2.032 0.00 0.00 0 -ATOM 185 H 1 1 -0.040 -1.822 1.884 0.00 0.00 0 -ATOM 186 H 1 1 -1.335 -0.732 1.760 0.00 0.00 0 -ATOM 187 O 1 1 1.036 -2.805 5.108 0.00 0.00 0 -ATOM 188 H 1 1 0.145 -2.285 5.038 0.00 0.00 0 -ATOM 189 H 1 1 1.815 -2.174 4.781 0.00 0.00 0 -ATOM 190 O 1 1 -1.002 -1.044 4.534 0.00 0.00 0 -ATOM 191 H 1 1 -1.079 -1.163 3.639 0.00 0.00 0 -ATOM 192 H 1 1 -0.792 -0.141 4.636 0.00 0.00 0 -ATOM 193 O 1 1 3.266 -6.534 1.388 0.00 0.00 0 -ATOM 194 H 1 1 4.173 -6.239 1.401 0.00 0.00 0 -ATOM 195 H 1 1 3.385 -7.525 1.640 0.00 0.00 0 -ATOM 196 O 1 1 5.701 -5.571 1.837 0.00 0.00 0 -ATOM 197 H 1 1 5.800 -5.441 2.813 0.00 0.00 0 -ATOM 198 H 1 1 5.850 -4.583 1.731 0.00 0.00 0 -ATOM 199 O 1 1 3.435 -6.201 5.052 0.00 0.00 0 -ATOM 200 H 1 1 2.489 -5.783 4.798 0.00 0.00 0 -ATOM 201 H 1 1 3.469 -7.189 4.667 0.00 0.00 0 -ATOM 202 O 1 1 5.536 -5.022 4.392 0.00 0.00 0 -ATOM 203 H 1 1 4.667 -5.479 4.645 0.00 0.00 0 -ATOM 204 H 1 1 5.113 -4.098 4.325 0.00 0.00 0 -ATOM 205 O 1 1 5.740 -3.028 1.345 0.00 0.00 0 -ATOM 206 H 1 1 6.492 -2.253 1.495 0.00 0.00 0 -ATOM 207 H 1 1 5.028 -2.445 1.632 0.00 0.00 0 -ATOM 208 O 1 1 3.256 -1.633 1.913 0.00 0.00 0 -ATOM 209 H 1 1 2.375 -2.028 1.740 0.00 0.00 0 -ATOM 210 H 1 1 3.189 -1.605 2.905 0.00 0.00 0 -ATOM 211 O 1 1 5.380 -2.160 5.045 0.00 0.00 0 -ATOM 212 H 1 1 5.471 -2.610 5.968 0.00 0.00 0 -ATOM 213 H 1 1 6.243 -1.777 4.933 0.00 0.00 0 -ATOM 214 O 1 1 2.939 -1.164 4.654 0.00 0.00 0 -ATOM 215 H 1 1 3.712 -1.640 4.963 0.00 0.00 0 -ATOM 216 H 1 1 3.242 -0.266 4.842 0.00 0.00 0 -ATOM 217 O 1 1 -5.546 1.217 1.183 0.00 0.00 0 -ATOM 218 H 1 1 -5.494 1.209 0.212 0.00 0.00 0 -ATOM 219 H 1 1 -6.460 1.698 1.361 0.00 0.00 0 -ATOM 220 O 1 1 -3.402 2.336 1.912 0.00 0.00 0 -ATOM 221 H 1 1 -4.216 1.815 1.611 0.00 0.00 0 -ATOM 222 H 1 1 -2.696 1.616 1.805 0.00 0.00 0 -ATOM 223 O 1 1 -5.720 1.418 4.892 0.00 0.00 0 -ATOM 224 H 1 1 -5.784 0.450 4.651 0.00 0.00 0 -ATOM 225 H 1 1 -6.718 1.698 4.743 0.00 0.00 0 -ATOM 226 O 1 1 -3.482 2.737 4.512 0.00 0.00 0 -ATOM 227 H 1 1 -3.463 2.879 3.510 0.00 0.00 0 -ATOM 228 H 1 1 -4.354 2.122 4.463 0.00 0.00 0 -ATOM 229 O 1 1 -3.562 4.996 1.515 0.00 0.00 0 -ATOM 230 H 1 1 -3.680 4.944 0.551 0.00 0.00 0 -ATOM 231 H 1 1 -3.499 4.039 1.656 0.00 0.00 0 -ATOM 232 O 1 1 -5.696 6.504 1.755 0.00 0.00 0 -ATOM 233 H 1 1 -4.916 5.895 1.786 0.00 0.00 0 -ATOM 234 H 1 1 -5.728 6.462 2.756 0.00 0.00 0 -ATOM 235 O 1 1 -3.192 5.196 5.357 0.00 0.00 0 -ATOM 236 H 1 1 -3.487 5.239 6.306 0.00 0.00 0 -ATOM 237 H 1 1 -3.421 4.338 5.228 0.00 0.00 0 -ATOM 238 O 1 1 -5.461 6.614 4.358 0.00 0.00 0 -ATOM 239 H 1 1 -5.395 7.574 4.625 0.00 0.00 0 -ATOM 240 H 1 1 -4.497 6.290 4.460 0.00 0.00 0 -ATOM 241 O 1 1 -1.261 0.794 1.320 0.00 0.00 0 -ATOM 242 H 1 1 -1.172 0.876 0.248 0.00 0.00 0 -ATOM 243 H 1 1 -0.402 1.369 1.616 0.00 0.00 0 -ATOM 244 O 1 1 0.883 2.221 1.775 0.00 0.00 0 -ATOM 245 H 1 1 0.989 2.536 2.683 0.00 0.00 0 -ATOM 246 H 1 1 1.879 1.842 1.825 0.00 0.00 0 -ATOM 247 O 1 1 -0.830 1.514 4.904 0.00 0.00 0 -ATOM 248 H 1 1 -1.592 2.004 4.584 0.00 0.00 0 -ATOM 249 H 1 1 -0.152 2.104 4.531 0.00 0.00 0 -ATOM 250 O 1 1 1.409 2.885 4.155 0.00 0.00 0 -ATOM 251 H 1 1 1.462 3.734 4.640 0.00 0.00 0 -ATOM 252 H 1 1 2.068 2.413 4.741 0.00 0.00 0 -ATOM 253 O 1 1 1.283 4.950 1.010 0.00 0.00 0 -ATOM 254 H 1 1 0.957 4.059 1.250 0.00 0.00 0 -ATOM 255 H 1 1 0.504 5.364 1.396 0.00 0.00 0 -ATOM 256 O 1 1 -1.122 6.014 1.960 0.00 0.00 0 -ATOM 257 H 1 1 -1.993 5.630 1.725 0.00 0.00 0 -ATOM 258 H 1 1 -1.141 5.990 2.908 0.00 0.00 0 -ATOM 259 O 1 1 1.493 5.231 5.281 0.00 0.00 0 -ATOM 260 H 1 1 1.147 5.324 6.171 0.00 0.00 0 -ATOM 261 H 1 1 2.259 5.876 5.108 0.00 0.00 0 -ATOM 262 O 1 1 -1.104 6.446 4.530 0.00 0.00 0 -ATOM 263 H 1 1 -1.904 5.970 4.766 0.00 0.00 0 -ATOM 264 H 1 1 -0.351 6.163 5.029 0.00 0.00 0 -ATOM 265 O 1 1 3.218 1.058 1.441 0.00 0.00 0 -ATOM 266 H 1 1 3.360 0.859 0.514 0.00 0.00 0 -ATOM 267 H 1 1 3.170 0.089 1.804 0.00 0.00 0 -ATOM 268 O 1 1 5.684 2.551 1.736 0.00 0.00 0 -ATOM 269 H 1 1 4.768 2.236 1.553 0.00 0.00 0 -ATOM 270 H 1 1 5.476 3.527 1.712 0.00 0.00 0 -ATOM 271 O 1 1 3.427 1.609 5.263 0.00 0.00 0 -ATOM 272 H 1 1 3.655 1.708 6.240 0.00 0.00 0 -ATOM 273 H 1 1 4.297 2.100 4.980 0.00 0.00 0 -ATOM 274 O 1 1 5.574 2.624 4.413 0.00 0.00 0 -ATOM 275 H 1 1 5.739 2.617 3.494 0.00 0.00 0 -ATOM 276 H 1 1 5.482 3.595 4.477 0.00 0.00 0 -ATOM 277 O 1 1 5.341 5.094 1.422 0.00 0.00 0 -ATOM 278 H 1 1 5.415 5.369 0.492 0.00 0.00 0 -ATOM 279 H 1 1 6.060 5.640 1.820 0.00 0.00 0 -ATOM 280 O 1 1 3.243 6.456 1.948 0.00 0.00 0 -ATOM 281 H 1 1 2.482 5.764 1.689 0.00 0.00 0 -ATOM 282 H 1 1 4.083 5.778 1.622 0.00 0.00 0 -ATOM 283 O 1 1 5.863 5.290 4.936 0.00 0.00 0 -ATOM 284 H 1 1 5.933 5.402 5.925 0.00 0.00 0 -ATOM 285 H 1 1 6.757 5.664 4.780 0.00 0.00 0 -ATOM 286 O 1 1 3.491 6.909 4.452 0.00 0.00 0 -ATOM 287 H 1 1 3.395 6.773 3.518 0.00 0.00 0 -ATOM 288 H 1 1 4.368 6.407 4.659 0.00 0.00 0 -END -TITLE Step: 270 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.698 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.534 -6.354 -4.973 0.00 0.00 0 -ATOM 2 H 1 1 -4.870 -5.653 -4.880 0.00 0.00 0 -ATOM 3 H 1 1 -6.402 -5.909 -4.686 0.00 0.00 0 -ATOM 4 O 1 1 -3.210 -4.847 -4.474 0.00 0.00 0 -ATOM 5 H 1 1 -3.038 -4.990 -3.487 0.00 0.00 0 -ATOM 6 H 1 1 -3.203 -3.859 -4.523 0.00 0.00 0 -ATOM 7 O 1 1 -5.329 -5.953 -1.610 0.00 0.00 0 -ATOM 8 H 1 1 -6.425 -5.626 -1.623 0.00 0.00 0 -ATOM 9 H 1 1 -5.366 -6.380 -0.712 0.00 0.00 0 -ATOM 10 O 1 1 -2.974 -5.207 -1.782 0.00 0.00 0 -ATOM 11 H 1 1 -3.998 -5.450 -1.845 0.00 0.00 0 -ATOM 12 H 1 1 -3.215 -4.278 -1.499 0.00 0.00 0 -ATOM 13 O 1 1 -3.385 -2.189 -4.965 0.00 0.00 0 -ATOM 14 H 1 1 -2.447 -1.817 -4.850 0.00 0.00 0 -ATOM 15 H 1 1 -3.366 -2.229 -5.977 0.00 0.00 0 -ATOM 16 O 1 1 -5.798 -1.606 -4.598 0.00 0.00 0 -ATOM 17 H 1 1 -4.901 -2.052 -4.905 0.00 0.00 0 -ATOM 18 H 1 1 -5.562 -1.505 -3.563 0.00 0.00 0 -ATOM 19 O 1 1 -3.279 -2.689 -1.264 0.00 0.00 0 -ATOM 20 H 1 1 -2.396 -2.253 -1.335 0.00 0.00 0 -ATOM 21 H 1 1 -3.331 -2.556 -0.272 0.00 0.00 0 -ATOM 22 O 1 1 -5.574 -1.326 -2.011 0.00 0.00 0 -ATOM 23 H 1 1 -4.873 -1.877 -1.686 0.00 0.00 0 -ATOM 24 H 1 1 -6.335 -1.780 -1.574 0.00 0.00 0 -ATOM 25 O 1 1 -1.305 -6.544 -5.085 0.00 0.00 0 -ATOM 26 H 1 1 -1.956 -5.792 -4.900 0.00 0.00 0 -ATOM 27 H 1 1 -1.346 -6.434 -6.120 0.00 0.00 0 -ATOM 28 O 1 1 0.987 -5.217 -4.662 0.00 0.00 0 -ATOM 29 H 1 1 0.144 -5.764 -4.736 0.00 0.00 0 -ATOM 30 H 1 1 0.861 -5.178 -3.652 0.00 0.00 0 -ATOM 31 O 1 1 -1.002 -6.643 -1.126 0.00 0.00 0 -ATOM 32 H 1 1 -1.739 -6.099 -1.596 0.00 0.00 0 -ATOM 33 H 1 1 -1.371 -6.398 -0.228 0.00 0.00 0 -ATOM 34 O 1 1 1.056 -5.287 -2.010 0.00 0.00 0 -ATOM 35 H 1 1 0.360 -5.769 -1.505 0.00 0.00 0 -ATOM 36 H 1 1 1.968 -5.774 -2.003 0.00 0.00 0 -ATOM 37 O 1 1 1.481 -2.509 -4.831 0.00 0.00 0 -ATOM 38 H 1 1 1.315 -3.419 -4.657 0.00 0.00 0 -ATOM 39 H 1 1 1.480 -2.612 -5.819 0.00 0.00 0 -ATOM 40 O 1 1 -1.063 -1.198 -4.616 0.00 0.00 0 -ATOM 41 H 1 1 -0.115 -1.501 -4.686 0.00 0.00 0 -ATOM 42 H 1 1 -1.057 -1.158 -3.630 0.00 0.00 0 -ATOM 43 O 1 1 1.113 -2.812 -1.292 0.00 0.00 0 -ATOM 44 H 1 1 1.062 -3.706 -1.598 0.00 0.00 0 -ATOM 45 H 1 1 2.074 -2.522 -1.300 0.00 0.00 0 -ATOM 46 O 1 1 -0.829 -1.277 -1.969 0.00 0.00 0 -ATOM 47 H 1 1 0.075 -1.886 -1.606 0.00 0.00 0 -ATOM 48 H 1 1 -0.780 -0.311 -1.584 0.00 0.00 0 -ATOM 49 O 1 1 3.317 -6.451 -5.072 0.00 0.00 0 -ATOM 50 H 1 1 2.354 -6.168 -4.913 0.00 0.00 0 -ATOM 51 H 1 1 3.230 -6.423 -6.039 0.00 0.00 0 -ATOM 52 O 1 1 5.634 -5.342 -4.460 0.00 0.00 0 -ATOM 53 H 1 1 4.755 -5.900 -4.825 0.00 0.00 0 -ATOM 54 H 1 1 5.505 -4.434 -4.862 0.00 0.00 0 -ATOM 55 O 1 1 3.275 -6.288 -1.506 0.00 0.00 0 -ATOM 56 H 1 1 3.400 -7.233 -1.857 0.00 0.00 0 -ATOM 57 H 1 1 3.278 -6.450 -0.524 0.00 0.00 0 -ATOM 58 O 1 1 5.773 -5.384 -1.858 0.00 0.00 0 -ATOM 59 H 1 1 5.573 -5.370 -2.794 0.00 0.00 0 -ATOM 60 H 1 1 4.839 -5.685 -1.621 0.00 0.00 0 -ATOM 61 O 1 1 5.578 -2.982 -5.099 0.00 0.00 0 -ATOM 62 H 1 1 6.333 -2.482 -4.873 0.00 0.00 0 -ATOM 63 H 1 1 4.941 -2.417 -4.562 0.00 0.00 0 -ATOM 64 O 1 1 3.548 -1.264 -4.421 0.00 0.00 0 -ATOM 65 H 1 1 2.661 -1.697 -4.503 0.00 0.00 0 -ATOM 66 H 1 1 3.547 -1.376 -3.468 0.00 0.00 0 -ATOM 67 O 1 1 5.899 -2.796 -1.263 0.00 0.00 0 -ATOM 68 H 1 1 5.852 -3.580 -1.769 0.00 0.00 0 -ATOM 69 H 1 1 6.106 -3.265 -0.456 0.00 0.00 0 -ATOM 70 O 1 1 3.467 -1.455 -1.702 0.00 0.00 0 -ATOM 71 H 1 1 4.358 -1.871 -1.242 0.00 0.00 0 -ATOM 72 H 1 1 3.487 -0.527 -1.391 0.00 0.00 0 -ATOM 73 O 1 1 -5.933 1.442 -5.276 0.00 0.00 0 -ATOM 74 H 1 1 -6.012 0.462 -5.233 0.00 0.00 0 -ATOM 75 H 1 1 -5.755 1.410 -6.245 0.00 0.00 0 -ATOM 76 O 1 1 -3.726 2.759 -4.489 0.00 0.00 0 -ATOM 77 H 1 1 -4.456 2.079 -4.711 0.00 0.00 0 -ATOM 78 H 1 1 -2.931 2.171 -4.714 0.00 0.00 0 -ATOM 79 O 1 1 -5.664 1.491 -1.356 0.00 0.00 0 -ATOM 80 H 1 1 -5.773 0.542 -1.589 0.00 0.00 0 -ATOM 81 H 1 1 -6.525 1.841 -1.613 0.00 0.00 0 -ATOM 82 O 1 1 -3.220 2.568 -1.692 0.00 0.00 0 -ATOM 83 H 1 1 -3.543 2.637 -2.667 0.00 0.00 0 -ATOM 84 H 1 1 -4.104 2.116 -1.517 0.00 0.00 0 -ATOM 85 O 1 1 -3.290 5.377 -4.838 0.00 0.00 0 -ATOM 86 H 1 1 -3.402 4.319 -4.695 0.00 0.00 0 -ATOM 87 H 1 1 -4.205 5.889 -4.718 0.00 0.00 0 -ATOM 88 O 1 1 -5.537 6.742 -4.404 0.00 0.00 0 -ATOM 89 H 1 1 -5.453 7.743 -4.639 0.00 0.00 0 -ATOM 90 H 1 1 -5.609 6.790 -3.391 0.00 0.00 0 -ATOM 91 O 1 1 -3.384 5.228 -1.220 0.00 0.00 0 -ATOM 92 H 1 1 -3.359 4.336 -1.538 0.00 0.00 0 -ATOM 93 H 1 1 -2.497 5.570 -1.383 0.00 0.00 0 -ATOM 94 O 1 1 -5.329 6.870 -1.834 0.00 0.00 0 -ATOM 95 H 1 1 -4.892 7.716 -1.349 0.00 0.00 0 -ATOM 96 H 1 1 -4.663 6.199 -1.529 0.00 0.00 0 -ATOM 97 O 1 1 -1.766 1.318 -5.138 0.00 0.00 0 -ATOM 98 H 1 1 -1.478 0.516 -4.780 0.00 0.00 0 -ATOM 99 H 1 1 -1.315 1.322 -5.999 0.00 0.00 0 -ATOM 100 O 1 1 1.034 2.271 -4.809 0.00 0.00 0 -ATOM 101 H 1 1 0.072 2.185 -4.798 0.00 0.00 0 -ATOM 102 H 1 1 1.004 3.283 -4.808 0.00 0.00 0 -ATOM 103 O 1 1 -0.936 1.409 -1.150 0.00 0.00 0 -ATOM 104 H 1 1 -1.766 1.964 -1.375 0.00 0.00 0 -ATOM 105 H 1 1 -0.204 2.035 -1.163 0.00 0.00 0 -ATOM 106 O 1 1 1.484 2.585 -2.029 0.00 0.00 0 -ATOM 107 H 1 1 1.317 2.436 -2.954 0.00 0.00 0 -ATOM 108 H 1 1 1.437 3.594 -2.048 0.00 0.00 0 -ATOM 109 O 1 1 0.992 4.949 -4.634 0.00 0.00 0 -ATOM 110 H 1 1 0.304 5.588 -4.556 0.00 0.00 0 -ATOM 111 H 1 1 1.765 5.536 -4.383 0.00 0.00 0 -ATOM 112 O 1 1 -0.926 6.595 -4.480 0.00 0.00 0 -ATOM 113 H 1 1 -1.012 7.501 -4.744 0.00 0.00 0 -ATOM 114 H 1 1 -1.769 6.131 -4.701 0.00 0.00 0 -ATOM 115 O 1 1 1.246 5.005 -1.665 0.00 0.00 0 -ATOM 116 H 1 1 0.347 5.395 -1.676 0.00 0.00 0 -ATOM 117 H 1 1 1.350 4.995 -0.625 0.00 0.00 0 -ATOM 118 O 1 1 -1.022 6.500 -1.770 0.00 0.00 0 -ATOM 119 H 1 1 -0.897 7.432 -1.391 0.00 0.00 0 -ATOM 120 H 1 1 -1.178 6.695 -2.689 0.00 0.00 0 -ATOM 121 O 1 1 3.600 1.278 -4.892 0.00 0.00 0 -ATOM 122 H 1 1 3.587 0.355 -4.658 0.00 0.00 0 -ATOM 123 H 1 1 2.523 1.323 -4.812 0.00 0.00 0 -ATOM 124 O 1 1 5.728 2.852 -4.403 0.00 0.00 0 -ATOM 125 H 1 1 6.551 2.378 -4.747 0.00 0.00 0 -ATOM 126 H 1 1 5.175 2.058 -4.609 0.00 0.00 0 -ATOM 127 O 1 1 3.627 1.135 -1.235 0.00 0.00 0 -ATOM 128 H 1 1 2.815 1.831 -1.502 0.00 0.00 0 -ATOM 129 H 1 1 4.415 1.613 -1.318 0.00 0.00 0 -ATOM 130 O 1 1 5.457 2.827 -1.710 0.00 0.00 0 -ATOM 131 H 1 1 5.409 2.919 -2.698 0.00 0.00 0 -ATOM 132 H 1 1 5.545 3.696 -1.364 0.00 0.00 0 -ATOM 133 O 1 1 5.911 5.537 -5.179 0.00 0.00 0 -ATOM 134 H 1 1 6.750 5.856 -4.838 0.00 0.00 0 -ATOM 135 H 1 1 5.790 4.740 -4.664 0.00 0.00 0 -ATOM 136 O 1 1 3.384 6.433 -4.647 0.00 0.00 0 -ATOM 137 H 1 1 3.560 7.379 -4.964 0.00 0.00 0 -ATOM 138 H 1 1 4.265 6.175 -5.065 0.00 0.00 0 -ATOM 139 O 1 1 5.953 5.919 -1.074 0.00 0.00 0 -ATOM 140 H 1 1 6.762 6.311 -1.390 0.00 0.00 0 -ATOM 141 H 1 1 5.248 6.378 -1.479 0.00 0.00 0 -ATOM 142 O 1 1 3.482 6.673 -1.972 0.00 0.00 0 -ATOM 143 H 1 1 2.640 6.190 -1.729 0.00 0.00 0 -ATOM 144 H 1 1 3.371 6.652 -2.919 0.00 0.00 0 -ATOM 145 O 1 1 -5.863 -6.833 0.850 0.00 0.00 0 -ATOM 146 H 1 1 -6.681 -6.478 1.206 0.00 0.00 0 -ATOM 147 H 1 1 -5.798 -7.818 1.023 0.00 0.00 0 -ATOM 148 O 1 1 -3.719 -5.308 1.720 0.00 0.00 0 -ATOM 149 H 1 1 -4.370 -6.030 1.574 0.00 0.00 0 -ATOM 150 H 1 1 -2.971 -5.921 1.882 0.00 0.00 0 -ATOM 151 O 1 1 -5.754 -6.618 5.164 0.00 0.00 0 -ATOM 152 H 1 1 -5.670 -6.779 6.139 0.00 0.00 0 -ATOM 153 H 1 1 -6.570 -6.190 5.165 0.00 0.00 0 -ATOM 154 O 1 1 -3.565 -4.986 4.175 0.00 0.00 0 -ATOM 155 H 1 1 -3.852 -4.947 3.222 0.00 0.00 0 -ATOM 156 H 1 1 -4.346 -5.445 4.542 0.00 0.00 0 -ATOM 157 O 1 1 -3.449 -2.584 1.387 0.00 0.00 0 -ATOM 158 H 1 1 -3.507 -3.489 1.514 0.00 0.00 0 -ATOM 159 H 1 1 -2.502 -2.662 1.654 0.00 0.00 0 -ATOM 160 O 1 1 -5.729 -1.448 1.571 0.00 0.00 0 -ATOM 161 H 1 1 -4.817 -1.800 1.475 0.00 0.00 0 -ATOM 162 H 1 1 -5.551 -0.450 1.545 0.00 0.00 0 -ATOM 163 O 1 1 -3.513 -2.341 4.995 0.00 0.00 0 -ATOM 164 H 1 1 -3.392 -3.288 4.906 0.00 0.00 0 -ATOM 165 H 1 1 -2.586 -1.969 4.929 0.00 0.00 0 -ATOM 166 O 1 1 -5.761 -1.164 4.399 0.00 0.00 0 -ATOM 167 H 1 1 -5.701 -1.590 3.489 0.00 0.00 0 -ATOM 168 H 1 1 -4.986 -1.669 4.732 0.00 0.00 0 -ATOM 169 O 1 1 -1.544 -6.797 2.008 0.00 0.00 0 -ATOM 170 H 1 1 -0.670 -6.384 2.045 0.00 0.00 0 -ATOM 171 H 1 1 -1.363 -7.721 1.778 0.00 0.00 0 -ATOM 172 O 1 1 0.968 -5.475 1.799 0.00 0.00 0 -ATOM 173 H 1 1 1.164 -5.314 2.719 0.00 0.00 0 -ATOM 174 H 1 1 1.835 -6.016 1.721 0.00 0.00 0 -ATOM 175 O 1 1 -1.398 -6.145 5.115 0.00 0.00 0 -ATOM 176 H 1 1 -2.147 -5.685 4.744 0.00 0.00 0 -ATOM 177 H 1 1 -1.590 -7.011 4.783 0.00 0.00 0 -ATOM 178 O 1 1 1.122 -5.269 4.703 0.00 0.00 0 -ATOM 179 H 1 1 0.244 -5.543 5.007 0.00 0.00 0 -ATOM 180 H 1 1 1.087 -4.280 4.847 0.00 0.00 0 -ATOM 181 O 1 1 1.061 -2.985 1.255 0.00 0.00 0 -ATOM 182 H 1 1 0.983 -3.044 0.244 0.00 0.00 0 -ATOM 183 H 1 1 0.794 -3.981 1.329 0.00 0.00 0 -ATOM 184 O 1 1 -1.095 -1.703 2.017 0.00 0.00 0 -ATOM 185 H 1 1 -0.085 -1.847 1.920 0.00 0.00 0 -ATOM 186 H 1 1 -1.300 -0.790 1.781 0.00 0.00 0 -ATOM 187 O 1 1 1.030 -2.805 5.084 0.00 0.00 0 -ATOM 188 H 1 1 0.255 -2.283 5.033 0.00 0.00 0 -ATOM 189 H 1 1 1.825 -2.135 4.788 0.00 0.00 0 -ATOM 190 O 1 1 -1.027 -1.071 4.543 0.00 0.00 0 -ATOM 191 H 1 1 -1.044 -1.153 3.582 0.00 0.00 0 -ATOM 192 H 1 1 -0.778 -0.030 4.651 0.00 0.00 0 -ATOM 193 O 1 1 3.255 -6.542 1.405 0.00 0.00 0 -ATOM 194 H 1 1 4.134 -6.171 1.351 0.00 0.00 0 -ATOM 195 H 1 1 3.394 -7.501 1.604 0.00 0.00 0 -ATOM 196 O 1 1 5.715 -5.580 1.841 0.00 0.00 0 -ATOM 197 H 1 1 5.808 -5.487 2.820 0.00 0.00 0 -ATOM 198 H 1 1 5.791 -4.531 1.675 0.00 0.00 0 -ATOM 199 O 1 1 3.432 -6.202 5.031 0.00 0.00 0 -ATOM 200 H 1 1 2.515 -5.817 4.871 0.00 0.00 0 -ATOM 201 H 1 1 3.448 -7.190 4.733 0.00 0.00 0 -ATOM 202 O 1 1 5.530 -5.020 4.392 0.00 0.00 0 -ATOM 203 H 1 1 4.639 -5.523 4.673 0.00 0.00 0 -ATOM 204 H 1 1 5.218 -4.106 4.325 0.00 0.00 0 -ATOM 205 O 1 1 5.757 -3.020 1.349 0.00 0.00 0 -ATOM 206 H 1 1 6.477 -2.259 1.521 0.00 0.00 0 -ATOM 207 H 1 1 5.033 -2.422 1.672 0.00 0.00 0 -ATOM 208 O 1 1 3.248 -1.612 1.918 0.00 0.00 0 -ATOM 209 H 1 1 2.330 -1.935 1.796 0.00 0.00 0 -ATOM 210 H 1 1 3.191 -1.660 2.855 0.00 0.00 0 -ATOM 211 O 1 1 5.363 -2.166 5.016 0.00 0.00 0 -ATOM 212 H 1 1 5.468 -2.611 5.965 0.00 0.00 0 -ATOM 213 H 1 1 6.229 -1.746 4.868 0.00 0.00 0 -ATOM 214 O 1 1 2.933 -1.168 4.661 0.00 0.00 0 -ATOM 215 H 1 1 3.807 -1.651 4.877 0.00 0.00 0 -ATOM 216 H 1 1 3.251 -0.260 4.843 0.00 0.00 0 -ATOM 217 O 1 1 -5.548 1.231 1.185 0.00 0.00 0 -ATOM 218 H 1 1 -5.534 1.224 0.220 0.00 0.00 0 -ATOM 219 H 1 1 -6.408 1.671 1.391 0.00 0.00 0 -ATOM 220 O 1 1 -3.399 2.341 1.901 0.00 0.00 0 -ATOM 221 H 1 1 -4.155 1.770 1.624 0.00 0.00 0 -ATOM 222 H 1 1 -2.771 1.565 1.817 0.00 0.00 0 -ATOM 223 O 1 1 -5.719 1.405 4.874 0.00 0.00 0 -ATOM 224 H 1 1 -5.818 0.454 4.609 0.00 0.00 0 -ATOM 225 H 1 1 -6.719 1.719 4.722 0.00 0.00 0 -ATOM 226 O 1 1 -3.496 2.751 4.511 0.00 0.00 0 -ATOM 227 H 1 1 -3.538 2.846 3.589 0.00 0.00 0 -ATOM 228 H 1 1 -4.349 2.203 4.480 0.00 0.00 0 -ATOM 229 O 1 1 -3.564 4.990 1.533 0.00 0.00 0 -ATOM 230 H 1 1 -3.694 4.964 0.584 0.00 0.00 0 -ATOM 231 H 1 1 -3.492 4.037 1.651 0.00 0.00 0 -ATOM 232 O 1 1 -5.698 6.493 1.758 0.00 0.00 0 -ATOM 233 H 1 1 -4.977 5.860 1.762 0.00 0.00 0 -ATOM 234 H 1 1 -5.757 6.482 2.775 0.00 0.00 0 -ATOM 235 O 1 1 -3.178 5.199 5.345 0.00 0.00 0 -ATOM 236 H 1 1 -3.471 5.271 6.334 0.00 0.00 0 -ATOM 237 H 1 1 -3.409 4.266 5.169 0.00 0.00 0 -ATOM 238 O 1 1 -5.458 6.603 4.360 0.00 0.00 0 -ATOM 239 H 1 1 -5.330 7.661 4.513 0.00 0.00 0 -ATOM 240 H 1 1 -4.490 6.228 4.542 0.00 0.00 0 -ATOM 241 O 1 1 -1.266 0.793 1.323 0.00 0.00 0 -ATOM 242 H 1 1 -1.143 0.820 0.269 0.00 0.00 0 -ATOM 243 H 1 1 -0.447 1.468 1.641 0.00 0.00 0 -ATOM 244 O 1 1 0.884 2.221 1.758 0.00 0.00 0 -ATOM 245 H 1 1 0.982 2.610 2.709 0.00 0.00 0 -ATOM 246 H 1 1 1.869 1.836 1.749 0.00 0.00 0 -ATOM 247 O 1 1 -0.846 1.539 4.885 0.00 0.00 0 -ATOM 248 H 1 1 -1.607 2.129 4.561 0.00 0.00 0 -ATOM 249 H 1 1 -0.149 2.065 4.407 0.00 0.00 0 -ATOM 250 O 1 1 1.375 2.893 4.159 0.00 0.00 0 -ATOM 251 H 1 1 1.481 3.715 4.668 0.00 0.00 0 -ATOM 252 H 1 1 2.076 2.389 4.748 0.00 0.00 0 -ATOM 253 O 1 1 1.283 4.954 1.004 0.00 0.00 0 -ATOM 254 H 1 1 0.993 4.051 1.278 0.00 0.00 0 -ATOM 255 H 1 1 0.453 5.411 1.459 0.00 0.00 0 -ATOM 256 O 1 1 -1.127 6.013 1.951 0.00 0.00 0 -ATOM 257 H 1 1 -2.061 5.638 1.775 0.00 0.00 0 -ATOM 258 H 1 1 -1.148 6.005 2.881 0.00 0.00 0 -ATOM 259 O 1 1 1.492 5.243 5.269 0.00 0.00 0 -ATOM 260 H 1 1 1.121 5.350 6.254 0.00 0.00 0 -ATOM 261 H 1 1 2.183 5.803 5.055 0.00 0.00 0 -ATOM 262 O 1 1 -1.099 6.447 4.535 0.00 0.00 0 -ATOM 263 H 1 1 -1.960 5.973 4.764 0.00 0.00 0 -ATOM 264 H 1 1 -0.413 6.099 5.043 0.00 0.00 0 -ATOM 265 O 1 1 3.204 1.067 1.456 0.00 0.00 0 -ATOM 266 H 1 1 3.352 0.902 0.519 0.00 0.00 0 -ATOM 267 H 1 1 3.182 0.187 1.773 0.00 0.00 0 -ATOM 268 O 1 1 5.695 2.535 1.750 0.00 0.00 0 -ATOM 269 H 1 1 4.759 2.256 1.558 0.00 0.00 0 -ATOM 270 H 1 1 5.530 3.458 1.836 0.00 0.00 0 -ATOM 271 O 1 1 3.441 1.592 5.245 0.00 0.00 0 -ATOM 272 H 1 1 3.655 1.698 6.185 0.00 0.00 0 -ATOM 273 H 1 1 4.310 2.039 4.939 0.00 0.00 0 -ATOM 274 O 1 1 5.579 2.632 4.420 0.00 0.00 0 -ATOM 275 H 1 1 5.791 2.608 3.458 0.00 0.00 0 -ATOM 276 H 1 1 5.491 3.650 4.458 0.00 0.00 0 -ATOM 277 O 1 1 5.357 5.100 1.420 0.00 0.00 0 -ATOM 278 H 1 1 5.441 5.344 0.447 0.00 0.00 0 -ATOM 279 H 1 1 6.067 5.614 1.765 0.00 0.00 0 -ATOM 280 O 1 1 3.233 6.454 1.919 0.00 0.00 0 -ATOM 281 H 1 1 2.452 5.767 1.676 0.00 0.00 0 -ATOM 282 H 1 1 3.929 5.805 1.604 0.00 0.00 0 -ATOM 283 O 1 1 5.851 5.311 4.922 0.00 0.00 0 -ATOM 284 H 1 1 5.826 5.420 5.864 0.00 0.00 0 -ATOM 285 H 1 1 6.788 5.671 4.756 0.00 0.00 0 -ATOM 286 O 1 1 3.479 6.897 4.451 0.00 0.00 0 -ATOM 287 H 1 1 3.432 6.690 3.437 0.00 0.00 0 -ATOM 288 H 1 1 4.368 6.389 4.575 0.00 0.00 0 -END -TITLE Step: 280 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.684 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.532 -6.365 -4.986 0.00 0.00 0 -ATOM 2 H 1 1 -4.870 -5.600 -4.852 0.00 0.00 0 -ATOM 3 H 1 1 -6.415 -5.856 -4.691 0.00 0.00 0 -ATOM 4 O 1 1 -3.205 -4.839 -4.480 0.00 0.00 0 -ATOM 5 H 1 1 -3.011 -5.012 -3.550 0.00 0.00 0 -ATOM 6 H 1 1 -3.188 -3.860 -4.570 0.00 0.00 0 -ATOM 7 O 1 1 -5.325 -5.954 -1.613 0.00 0.00 0 -ATOM 8 H 1 1 -6.409 -5.654 -1.641 0.00 0.00 0 -ATOM 9 H 1 1 -5.373 -6.340 -0.734 0.00 0.00 0 -ATOM 10 O 1 1 -2.987 -5.204 -1.783 0.00 0.00 0 -ATOM 11 H 1 1 -4.058 -5.450 -1.777 0.00 0.00 0 -ATOM 12 H 1 1 -3.201 -4.266 -1.488 0.00 0.00 0 -ATOM 13 O 1 1 -3.387 -2.181 -4.962 0.00 0.00 0 -ATOM 14 H 1 1 -2.460 -1.751 -4.880 0.00 0.00 0 -ATOM 15 H 1 1 -3.353 -2.272 -5.910 0.00 0.00 0 -ATOM 16 O 1 1 -5.817 -1.581 -4.615 0.00 0.00 0 -ATOM 17 H 1 1 -4.911 -1.989 -4.807 0.00 0.00 0 -ATOM 18 H 1 1 -5.532 -1.494 -3.533 0.00 0.00 0 -ATOM 19 O 1 1 -3.286 -2.691 -1.254 0.00 0.00 0 -ATOM 20 H 1 1 -2.432 -2.198 -1.323 0.00 0.00 0 -ATOM 21 H 1 1 -3.356 -2.497 -0.292 0.00 0.00 0 -ATOM 22 O 1 1 -5.591 -1.304 -2.023 0.00 0.00 0 -ATOM 23 H 1 1 -4.827 -1.839 -1.704 0.00 0.00 0 -ATOM 24 H 1 1 -6.331 -1.819 -1.529 0.00 0.00 0 -ATOM 25 O 1 1 -1.296 -6.560 -5.076 0.00 0.00 0 -ATOM 26 H 1 1 -1.947 -5.846 -4.907 0.00 0.00 0 -ATOM 27 H 1 1 -1.346 -6.510 -6.136 0.00 0.00 0 -ATOM 28 O 1 1 0.978 -5.203 -4.654 0.00 0.00 0 -ATOM 29 H 1 1 0.085 -5.747 -4.713 0.00 0.00 0 -ATOM 30 H 1 1 0.876 -5.128 -3.684 0.00 0.00 0 -ATOM 31 O 1 1 -1.011 -6.639 -1.117 0.00 0.00 0 -ATOM 32 H 1 1 -1.749 -6.201 -1.601 0.00 0.00 0 -ATOM 33 H 1 1 -1.433 -6.420 -0.204 0.00 0.00 0 -ATOM 34 O 1 1 1.059 -5.292 -2.006 0.00 0.00 0 -ATOM 35 H 1 1 0.422 -5.820 -1.562 0.00 0.00 0 -ATOM 36 H 1 1 1.901 -5.680 -1.976 0.00 0.00 0 -ATOM 37 O 1 1 1.464 -2.519 -4.828 0.00 0.00 0 -ATOM 38 H 1 1 1.250 -3.452 -4.594 0.00 0.00 0 -ATOM 39 H 1 1 1.465 -2.669 -5.834 0.00 0.00 0 -ATOM 40 O 1 1 -1.069 -1.197 -4.607 0.00 0.00 0 -ATOM 41 H 1 1 -0.124 -1.548 -4.681 0.00 0.00 0 -ATOM 42 H 1 1 -1.028 -1.139 -3.604 0.00 0.00 0 -ATOM 43 O 1 1 1.121 -2.790 -1.298 0.00 0.00 0 -ATOM 44 H 1 1 1.085 -3.726 -1.565 0.00 0.00 0 -ATOM 45 H 1 1 2.082 -2.518 -1.319 0.00 0.00 0 -ATOM 46 O 1 1 -0.819 -1.299 -1.957 0.00 0.00 0 -ATOM 47 H 1 1 0.042 -1.773 -1.653 0.00 0.00 0 -ATOM 48 H 1 1 -0.731 -0.341 -1.597 0.00 0.00 0 -ATOM 49 O 1 1 3.329 -6.434 -5.060 0.00 0.00 0 -ATOM 50 H 1 1 2.370 -6.130 -4.856 0.00 0.00 0 -ATOM 51 H 1 1 3.273 -6.332 -6.057 0.00 0.00 0 -ATOM 52 O 1 1 5.648 -5.348 -4.452 0.00 0.00 0 -ATOM 53 H 1 1 4.847 -5.862 -4.772 0.00 0.00 0 -ATOM 54 H 1 1 5.521 -4.477 -4.894 0.00 0.00 0 -ATOM 55 O 1 1 3.304 -6.295 -1.499 0.00 0.00 0 -ATOM 56 H 1 1 3.370 -7.220 -1.880 0.00 0.00 0 -ATOM 57 H 1 1 3.289 -6.497 -0.526 0.00 0.00 0 -ATOM 58 O 1 1 5.778 -5.386 -1.852 0.00 0.00 0 -ATOM 59 H 1 1 5.552 -5.388 -2.880 0.00 0.00 0 -ATOM 60 H 1 1 4.892 -5.665 -1.556 0.00 0.00 0 -ATOM 61 O 1 1 5.579 -2.970 -5.090 0.00 0.00 0 -ATOM 62 H 1 1 6.393 -2.492 -4.889 0.00 0.00 0 -ATOM 63 H 1 1 4.973 -2.431 -4.669 0.00 0.00 0 -ATOM 64 O 1 1 3.539 -1.257 -4.410 0.00 0.00 0 -ATOM 65 H 1 1 2.747 -1.787 -4.437 0.00 0.00 0 -ATOM 66 H 1 1 3.489 -1.431 -3.411 0.00 0.00 0 -ATOM 67 O 1 1 5.914 -2.800 -1.265 0.00 0.00 0 -ATOM 68 H 1 1 5.892 -3.595 -1.786 0.00 0.00 0 -ATOM 69 H 1 1 6.156 -3.291 -0.484 0.00 0.00 0 -ATOM 70 O 1 1 3.471 -1.454 -1.706 0.00 0.00 0 -ATOM 71 H 1 1 4.318 -1.866 -1.372 0.00 0.00 0 -ATOM 72 H 1 1 3.397 -0.552 -1.315 0.00 0.00 0 -ATOM 73 O 1 1 -5.933 1.434 -5.260 0.00 0.00 0 -ATOM 74 H 1 1 -5.922 0.488 -5.186 0.00 0.00 0 -ATOM 75 H 1 1 -5.726 1.408 -6.278 0.00 0.00 0 -ATOM 76 O 1 1 -3.720 2.778 -4.482 0.00 0.00 0 -ATOM 77 H 1 1 -4.456 2.095 -4.666 0.00 0.00 0 -ATOM 78 H 1 1 -2.978 2.177 -4.675 0.00 0.00 0 -ATOM 79 O 1 1 -5.674 1.494 -1.354 0.00 0.00 0 -ATOM 80 H 1 1 -5.796 0.569 -1.633 0.00 0.00 0 -ATOM 81 H 1 1 -6.565 1.876 -1.554 0.00 0.00 0 -ATOM 82 O 1 1 -3.214 2.584 -1.685 0.00 0.00 0 -ATOM 83 H 1 1 -3.518 2.597 -2.586 0.00 0.00 0 -ATOM 84 H 1 1 -4.063 2.119 -1.447 0.00 0.00 0 -ATOM 85 O 1 1 -3.269 5.375 -4.812 0.00 0.00 0 -ATOM 86 H 1 1 -3.479 4.384 -4.585 0.00 0.00 0 -ATOM 87 H 1 1 -4.267 5.786 -4.686 0.00 0.00 0 -ATOM 88 O 1 1 -5.507 6.725 -4.415 0.00 0.00 0 -ATOM 89 H 1 1 -5.511 7.828 -4.590 0.00 0.00 0 -ATOM 90 H 1 1 -5.580 6.725 -3.350 0.00 0.00 0 -ATOM 91 O 1 1 -3.391 5.244 -1.197 0.00 0.00 0 -ATOM 92 H 1 1 -3.321 4.319 -1.545 0.00 0.00 0 -ATOM 93 H 1 1 -2.403 5.554 -1.355 0.00 0.00 0 -ATOM 94 O 1 1 -5.316 6.887 -1.838 0.00 0.00 0 -ATOM 95 H 1 1 -4.879 7.575 -1.385 0.00 0.00 0 -ATOM 96 H 1 1 -4.697 6.227 -1.549 0.00 0.00 0 -ATOM 97 O 1 1 -1.774 1.326 -5.142 0.00 0.00 0 -ATOM 98 H 1 1 -1.428 0.508 -4.733 0.00 0.00 0 -ATOM 99 H 1 1 -1.368 1.300 -5.978 0.00 0.00 0 -ATOM 100 O 1 1 1.033 2.292 -4.806 0.00 0.00 0 -ATOM 101 H 1 1 0.116 2.205 -4.757 0.00 0.00 0 -ATOM 102 H 1 1 0.988 3.270 -4.774 0.00 0.00 0 -ATOM 103 O 1 1 -0.928 1.384 -1.160 0.00 0.00 0 -ATOM 104 H 1 1 -1.703 1.930 -1.411 0.00 0.00 0 -ATOM 105 H 1 1 -0.160 1.984 -1.264 0.00 0.00 0 -ATOM 106 O 1 1 1.515 2.556 -2.016 0.00 0.00 0 -ATOM 107 H 1 1 1.341 2.420 -2.959 0.00 0.00 0 -ATOM 108 H 1 1 1.388 3.526 -2.091 0.00 0.00 0 -ATOM 109 O 1 1 0.995 4.933 -4.617 0.00 0.00 0 -ATOM 110 H 1 1 0.300 5.582 -4.567 0.00 0.00 0 -ATOM 111 H 1 1 1.727 5.541 -4.364 0.00 0.00 0 -ATOM 112 O 1 1 -0.936 6.592 -4.458 0.00 0.00 0 -ATOM 113 H 1 1 -0.966 7.528 -4.806 0.00 0.00 0 -ATOM 114 H 1 1 -1.849 6.167 -4.727 0.00 0.00 0 -ATOM 115 O 1 1 1.264 4.992 -1.667 0.00 0.00 0 -ATOM 116 H 1 1 0.374 5.448 -1.655 0.00 0.00 0 -ATOM 117 H 1 1 1.364 4.953 -0.623 0.00 0.00 0 -ATOM 118 O 1 1 -1.012 6.489 -1.775 0.00 0.00 0 -ATOM 119 H 1 1 -0.879 7.486 -1.302 0.00 0.00 0 -ATOM 120 H 1 1 -1.196 6.778 -2.697 0.00 0.00 0 -ATOM 121 O 1 1 3.609 1.289 -4.888 0.00 0.00 0 -ATOM 122 H 1 1 3.647 0.323 -4.629 0.00 0.00 0 -ATOM 123 H 1 1 2.561 1.342 -4.747 0.00 0.00 0 -ATOM 124 O 1 1 5.712 2.856 -4.400 0.00 0.00 0 -ATOM 125 H 1 1 6.597 2.455 -4.760 0.00 0.00 0 -ATOM 126 H 1 1 5.179 2.040 -4.602 0.00 0.00 0 -ATOM 127 O 1 1 3.604 1.126 -1.249 0.00 0.00 0 -ATOM 128 H 1 1 2.849 1.809 -1.474 0.00 0.00 0 -ATOM 129 H 1 1 4.484 1.645 -1.425 0.00 0.00 0 -ATOM 130 O 1 1 5.439 2.829 -1.705 0.00 0.00 0 -ATOM 131 H 1 1 5.389 2.958 -2.671 0.00 0.00 0 -ATOM 132 H 1 1 5.562 3.759 -1.355 0.00 0.00 0 -ATOM 133 O 1 1 5.889 5.540 -5.174 0.00 0.00 0 -ATOM 134 H 1 1 6.834 5.834 -4.885 0.00 0.00 0 -ATOM 135 H 1 1 5.777 4.671 -4.724 0.00 0.00 0 -ATOM 136 O 1 1 3.380 6.430 -4.640 0.00 0.00 0 -ATOM 137 H 1 1 3.569 7.378 -4.951 0.00 0.00 0 -ATOM 138 H 1 1 4.217 6.237 -5.017 0.00 0.00 0 -ATOM 139 O 1 1 5.962 5.906 -1.078 0.00 0.00 0 -ATOM 140 H 1 1 6.794 6.307 -1.396 0.00 0.00 0 -ATOM 141 H 1 1 5.224 6.385 -1.611 0.00 0.00 0 -ATOM 142 O 1 1 3.470 6.652 -1.983 0.00 0.00 0 -ATOM 143 H 1 1 2.634 6.172 -1.815 0.00 0.00 0 -ATOM 144 H 1 1 3.423 6.656 -2.922 0.00 0.00 0 -ATOM 145 O 1 1 -5.846 -6.849 0.854 0.00 0.00 0 -ATOM 146 H 1 1 -6.704 -6.417 1.193 0.00 0.00 0 -ATOM 147 H 1 1 -5.848 -7.772 1.172 0.00 0.00 0 -ATOM 148 O 1 1 -3.721 -5.333 1.706 0.00 0.00 0 -ATOM 149 H 1 1 -4.436 -6.020 1.563 0.00 0.00 0 -ATOM 150 H 1 1 -2.888 -5.940 1.916 0.00 0.00 0 -ATOM 151 O 1 1 -5.756 -6.609 5.153 0.00 0.00 0 -ATOM 152 H 1 1 -5.571 -6.792 6.169 0.00 0.00 0 -ATOM 153 H 1 1 -6.624 -6.153 5.095 0.00 0.00 0 -ATOM 154 O 1 1 -3.549 -5.005 4.172 0.00 0.00 0 -ATOM 155 H 1 1 -3.823 -4.953 3.177 0.00 0.00 0 -ATOM 156 H 1 1 -4.392 -5.394 4.522 0.00 0.00 0 -ATOM 157 O 1 1 -3.451 -2.573 1.392 0.00 0.00 0 -ATOM 158 H 1 1 -3.543 -3.564 1.606 0.00 0.00 0 -ATOM 159 H 1 1 -2.478 -2.601 1.643 0.00 0.00 0 -ATOM 160 O 1 1 -5.757 -1.451 1.565 0.00 0.00 0 -ATOM 161 H 1 1 -4.816 -1.803 1.506 0.00 0.00 0 -ATOM 162 H 1 1 -5.576 -0.491 1.546 0.00 0.00 0 -ATOM 163 O 1 1 -3.505 -2.333 4.997 0.00 0.00 0 -ATOM 164 H 1 1 -3.326 -3.299 4.924 0.00 0.00 0 -ATOM 165 H 1 1 -2.559 -1.992 4.910 0.00 0.00 0 -ATOM 166 O 1 1 -5.757 -1.179 4.409 0.00 0.00 0 -ATOM 167 H 1 1 -5.753 -1.592 3.513 0.00 0.00 0 -ATOM 168 H 1 1 -4.903 -1.695 4.825 0.00 0.00 0 -ATOM 169 O 1 1 -1.536 -6.787 2.010 0.00 0.00 0 -ATOM 170 H 1 1 -0.650 -6.367 2.001 0.00 0.00 0 -ATOM 171 H 1 1 -1.284 -7.680 1.783 0.00 0.00 0 -ATOM 172 O 1 1 0.956 -5.481 1.786 0.00 0.00 0 -ATOM 173 H 1 1 1.267 -5.294 2.763 0.00 0.00 0 -ATOM 174 H 1 1 1.857 -6.002 1.684 0.00 0.00 0 -ATOM 175 O 1 1 -1.400 -6.134 5.108 0.00 0.00 0 -ATOM 176 H 1 1 -2.193 -5.607 4.799 0.00 0.00 0 -ATOM 177 H 1 1 -1.525 -7.052 4.694 0.00 0.00 0 -ATOM 178 O 1 1 1.121 -5.278 4.696 0.00 0.00 0 -ATOM 179 H 1 1 0.305 -5.629 5.077 0.00 0.00 0 -ATOM 180 H 1 1 1.154 -4.275 4.849 0.00 0.00 0 -ATOM 181 O 1 1 1.062 -2.987 1.247 0.00 0.00 0 -ATOM 182 H 1 1 0.991 -3.016 0.194 0.00 0.00 0 -ATOM 183 H 1 1 0.748 -4.012 1.454 0.00 0.00 0 -ATOM 184 O 1 1 -1.093 -1.701 2.005 0.00 0.00 0 -ATOM 185 H 1 1 -0.210 -1.895 1.932 0.00 0.00 0 -ATOM 186 H 1 1 -1.236 -0.799 1.753 0.00 0.00 0 -ATOM 187 O 1 1 1.036 -2.805 5.060 0.00 0.00 0 -ATOM 188 H 1 1 0.300 -2.199 4.994 0.00 0.00 0 -ATOM 189 H 1 1 1.754 -2.123 4.847 0.00 0.00 0 -ATOM 190 O 1 1 -1.048 -1.093 4.558 0.00 0.00 0 -ATOM 191 H 1 1 -1.023 -1.169 3.479 0.00 0.00 0 -ATOM 192 H 1 1 -0.829 -0.031 4.669 0.00 0.00 0 -ATOM 193 O 1 1 3.243 -6.551 1.421 0.00 0.00 0 -ATOM 194 H 1 1 4.158 -6.097 1.344 0.00 0.00 0 -ATOM 195 H 1 1 3.405 -7.472 1.571 0.00 0.00 0 -ATOM 196 O 1 1 5.726 -5.583 1.846 0.00 0.00 0 -ATOM 197 H 1 1 5.796 -5.530 2.821 0.00 0.00 0 -ATOM 198 H 1 1 5.713 -4.561 1.618 0.00 0.00 0 -ATOM 199 O 1 1 3.432 -6.204 5.012 0.00 0.00 0 -ATOM 200 H 1 1 2.505 -5.875 4.919 0.00 0.00 0 -ATOM 201 H 1 1 3.387 -7.152 4.810 0.00 0.00 0 -ATOM 202 O 1 1 5.524 -5.016 4.393 0.00 0.00 0 -ATOM 203 H 1 1 4.658 -5.537 4.688 0.00 0.00 0 -ATOM 204 H 1 1 5.327 -4.111 4.338 0.00 0.00 0 -ATOM 205 O 1 1 5.778 -3.001 1.359 0.00 0.00 0 -ATOM 206 H 1 1 6.454 -2.360 1.500 0.00 0.00 0 -ATOM 207 H 1 1 5.031 -2.450 1.668 0.00 0.00 0 -ATOM 208 O 1 1 3.243 -1.588 1.924 0.00 0.00 0 -ATOM 209 H 1 1 2.311 -1.885 1.806 0.00 0.00 0 -ATOM 210 H 1 1 3.193 -1.698 2.867 0.00 0.00 0 -ATOM 211 O 1 1 5.343 -2.176 4.991 0.00 0.00 0 -ATOM 212 H 1 1 5.468 -2.547 5.880 0.00 0.00 0 -ATOM 213 H 1 1 6.226 -1.723 4.809 0.00 0.00 0 -ATOM 214 O 1 1 2.932 -1.177 4.666 0.00 0.00 0 -ATOM 215 H 1 1 3.883 -1.624 4.795 0.00 0.00 0 -ATOM 216 H 1 1 3.234 -0.244 4.848 0.00 0.00 0 -ATOM 217 O 1 1 -5.546 1.239 1.194 0.00 0.00 0 -ATOM 218 H 1 1 -5.592 1.275 0.186 0.00 0.00 0 -ATOM 219 H 1 1 -6.354 1.665 1.409 0.00 0.00 0 -ATOM 220 O 1 1 -3.390 2.342 1.892 0.00 0.00 0 -ATOM 221 H 1 1 -4.143 1.767 1.629 0.00 0.00 0 -ATOM 222 H 1 1 -2.813 1.582 1.820 0.00 0.00 0 -ATOM 223 O 1 1 -5.726 1.392 4.852 0.00 0.00 0 -ATOM 224 H 1 1 -5.843 0.445 4.574 0.00 0.00 0 -ATOM 225 H 1 1 -6.619 1.743 4.725 0.00 0.00 0 -ATOM 226 O 1 1 -3.515 2.765 4.513 0.00 0.00 0 -ATOM 227 H 1 1 -3.581 2.823 3.554 0.00 0.00 0 -ATOM 228 H 1 1 -4.320 2.294 4.575 0.00 0.00 0 -ATOM 229 O 1 1 -3.568 4.986 1.550 0.00 0.00 0 -ATOM 230 H 1 1 -3.694 4.994 0.573 0.00 0.00 0 -ATOM 231 H 1 1 -3.478 3.978 1.663 0.00 0.00 0 -ATOM 232 O 1 1 -5.704 6.479 1.768 0.00 0.00 0 -ATOM 233 H 1 1 -4.985 5.806 1.710 0.00 0.00 0 -ATOM 234 H 1 1 -5.771 6.524 2.748 0.00 0.00 0 -ATOM 235 O 1 1 -3.167 5.208 5.333 0.00 0.00 0 -ATOM 236 H 1 1 -3.378 5.286 6.306 0.00 0.00 0 -ATOM 237 H 1 1 -3.392 4.130 5.089 0.00 0.00 0 -ATOM 238 O 1 1 -5.447 6.596 4.361 0.00 0.00 0 -ATOM 239 H 1 1 -5.327 7.626 4.422 0.00 0.00 0 -ATOM 240 H 1 1 -4.612 6.209 4.629 0.00 0.00 0 -ATOM 241 O 1 1 -1.263 0.795 1.326 0.00 0.00 0 -ATOM 242 H 1 1 -1.108 0.809 0.400 0.00 0.00 0 -ATOM 243 H 1 1 -0.565 1.471 1.578 0.00 0.00 0 -ATOM 244 O 1 1 0.888 2.222 1.745 0.00 0.00 0 -ATOM 245 H 1 1 0.992 2.649 2.710 0.00 0.00 0 -ATOM 246 H 1 1 1.775 1.845 1.646 0.00 0.00 0 -ATOM 247 O 1 1 -0.864 1.569 4.861 0.00 0.00 0 -ATOM 248 H 1 1 -1.590 2.174 4.599 0.00 0.00 0 -ATOM 249 H 1 1 -0.138 1.992 4.345 0.00 0.00 0 -ATOM 250 O 1 1 1.345 2.892 4.170 0.00 0.00 0 -ATOM 251 H 1 1 1.479 3.749 4.688 0.00 0.00 0 -ATOM 252 H 1 1 2.041 2.371 4.680 0.00 0.00 0 -ATOM 253 O 1 1 1.275 4.959 1.005 0.00 0.00 0 -ATOM 254 H 1 1 1.058 4.040 1.282 0.00 0.00 0 -ATOM 255 H 1 1 0.465 5.425 1.459 0.00 0.00 0 -ATOM 256 O 1 1 -1.137 6.008 1.933 0.00 0.00 0 -ATOM 257 H 1 1 -2.070 5.666 1.839 0.00 0.00 0 -ATOM 258 H 1 1 -1.149 6.048 2.968 0.00 0.00 0 -ATOM 259 O 1 1 1.478 5.247 5.263 0.00 0.00 0 -ATOM 260 H 1 1 1.210 5.367 6.211 0.00 0.00 0 -ATOM 261 H 1 1 2.202 5.849 5.030 0.00 0.00 0 -ATOM 262 O 1 1 -1.099 6.453 4.535 0.00 0.00 0 -ATOM 263 H 1 1 -1.980 5.952 4.813 0.00 0.00 0 -ATOM 264 H 1 1 -0.421 5.994 5.092 0.00 0.00 0 -ATOM 265 O 1 1 3.189 1.085 1.472 0.00 0.00 0 -ATOM 266 H 1 1 3.340 0.950 0.493 0.00 0.00 0 -ATOM 267 H 1 1 3.205 0.183 1.749 0.00 0.00 0 -ATOM 268 O 1 1 5.703 2.513 1.767 0.00 0.00 0 -ATOM 269 H 1 1 4.801 2.261 1.567 0.00 0.00 0 -ATOM 270 H 1 1 5.571 3.480 1.902 0.00 0.00 0 -ATOM 271 O 1 1 3.455 1.577 5.224 0.00 0.00 0 -ATOM 272 H 1 1 3.632 1.657 6.173 0.00 0.00 0 -ATOM 273 H 1 1 4.290 1.944 4.895 0.00 0.00 0 -ATOM 274 O 1 1 5.588 2.649 4.425 0.00 0.00 0 -ATOM 275 H 1 1 5.819 2.577 3.425 0.00 0.00 0 -ATOM 276 H 1 1 5.529 3.645 4.474 0.00 0.00 0 -ATOM 277 O 1 1 5.369 5.103 1.413 0.00 0.00 0 -ATOM 278 H 1 1 5.505 5.323 0.418 0.00 0.00 0 -ATOM 279 H 1 1 6.137 5.618 1.698 0.00 0.00 0 -ATOM 280 O 1 1 3.219 6.449 1.892 0.00 0.00 0 -ATOM 281 H 1 1 2.479 5.875 1.654 0.00 0.00 0 -ATOM 282 H 1 1 3.805 5.847 1.592 0.00 0.00 0 -ATOM 283 O 1 1 5.841 5.334 4.905 0.00 0.00 0 -ATOM 284 H 1 1 5.728 5.445 5.891 0.00 0.00 0 -ATOM 285 H 1 1 6.769 5.680 4.742 0.00 0.00 0 -ATOM 286 O 1 1 3.476 6.881 4.450 0.00 0.00 0 -ATOM 287 H 1 1 3.435 6.642 3.414 0.00 0.00 0 -ATOM 288 H 1 1 4.283 6.412 4.497 0.00 0.00 0 -END -TITLE Step: 290 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.663 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.534 -6.370 -4.993 0.00 0.00 0 -ATOM 2 H 1 1 -4.890 -5.637 -4.807 0.00 0.00 0 -ATOM 3 H 1 1 -6.352 -5.867 -4.712 0.00 0.00 0 -ATOM 4 O 1 1 -3.200 -4.832 -4.486 0.00 0.00 0 -ATOM 5 H 1 1 -2.999 -5.015 -3.572 0.00 0.00 0 -ATOM 6 H 1 1 -3.176 -3.856 -4.584 0.00 0.00 0 -ATOM 7 O 1 1 -5.331 -5.948 -1.615 0.00 0.00 0 -ATOM 8 H 1 1 -6.270 -5.734 -1.683 0.00 0.00 0 -ATOM 9 H 1 1 -5.407 -6.295 -0.705 0.00 0.00 0 -ATOM 10 O 1 1 -3.005 -5.201 -1.787 0.00 0.00 0 -ATOM 11 H 1 1 -4.031 -5.483 -1.698 0.00 0.00 0 -ATOM 12 H 1 1 -3.148 -4.258 -1.502 0.00 0.00 0 -ATOM 13 O 1 1 -3.387 -2.178 -4.955 0.00 0.00 0 -ATOM 14 H 1 1 -2.504 -1.685 -4.879 0.00 0.00 0 -ATOM 15 H 1 1 -3.346 -2.296 -5.885 0.00 0.00 0 -ATOM 16 O 1 1 -5.832 -1.557 -4.616 0.00 0.00 0 -ATOM 17 H 1 1 -4.931 -1.881 -4.716 0.00 0.00 0 -ATOM 18 H 1 1 -5.592 -1.476 -3.651 0.00 0.00 0 -ATOM 19 O 1 1 -3.291 -2.685 -1.241 0.00 0.00 0 -ATOM 20 H 1 1 -2.489 -2.161 -1.370 0.00 0.00 0 -ATOM 21 H 1 1 -3.391 -2.460 -0.298 0.00 0.00 0 -ATOM 22 O 1 1 -5.608 -1.285 -2.030 0.00 0.00 0 -ATOM 23 H 1 1 -4.778 -1.785 -1.723 0.00 0.00 0 -ATOM 24 H 1 1 -6.310 -1.812 -1.546 0.00 0.00 0 -ATOM 25 O 1 1 -1.288 -6.575 -5.071 0.00 0.00 0 -ATOM 26 H 1 1 -1.977 -5.918 -4.909 0.00 0.00 0 -ATOM 27 H 1 1 -1.350 -6.555 -6.071 0.00 0.00 0 -ATOM 28 O 1 1 0.962 -5.194 -4.640 0.00 0.00 0 -ATOM 29 H 1 1 0.116 -5.689 -4.720 0.00 0.00 0 -ATOM 30 H 1 1 0.924 -5.073 -3.691 0.00 0.00 0 -ATOM 31 O 1 1 -1.020 -6.638 -1.098 0.00 0.00 0 -ATOM 32 H 1 1 -1.782 -6.263 -1.603 0.00 0.00 0 -ATOM 33 H 1 1 -1.435 -6.460 -0.292 0.00 0.00 0 -ATOM 34 O 1 1 1.055 -5.282 -2.009 0.00 0.00 0 -ATOM 35 H 1 1 0.438 -5.951 -1.570 0.00 0.00 0 -ATOM 36 H 1 1 1.949 -5.668 -1.882 0.00 0.00 0 -ATOM 37 O 1 1 1.445 -2.532 -4.828 0.00 0.00 0 -ATOM 38 H 1 1 1.200 -3.467 -4.549 0.00 0.00 0 -ATOM 39 H 1 1 1.436 -2.706 -5.778 0.00 0.00 0 -ATOM 40 O 1 1 -1.065 -1.198 -4.588 0.00 0.00 0 -ATOM 41 H 1 1 -0.197 -1.576 -4.685 0.00 0.00 0 -ATOM 42 H 1 1 -1.014 -1.150 -3.595 0.00 0.00 0 -ATOM 43 O 1 1 1.127 -2.767 -1.302 0.00 0.00 0 -ATOM 44 H 1 1 1.125 -3.774 -1.568 0.00 0.00 0 -ATOM 45 H 1 1 2.058 -2.521 -1.373 0.00 0.00 0 -ATOM 46 O 1 1 -0.812 -1.312 -1.943 0.00 0.00 0 -ATOM 47 H 1 1 -0.011 -1.655 -1.719 0.00 0.00 0 -ATOM 48 H 1 1 -0.678 -0.446 -1.628 0.00 0.00 0 -ATOM 49 O 1 1 3.335 -6.420 -5.047 0.00 0.00 0 -ATOM 50 H 1 1 2.463 -6.081 -4.815 0.00 0.00 0 -ATOM 51 H 1 1 3.327 -6.234 -6.042 0.00 0.00 0 -ATOM 52 O 1 1 5.665 -5.362 -4.437 0.00 0.00 0 -ATOM 53 H 1 1 4.921 -5.803 -4.703 0.00 0.00 0 -ATOM 54 H 1 1 5.544 -4.476 -4.922 0.00 0.00 0 -ATOM 55 O 1 1 3.335 -6.306 -1.487 0.00 0.00 0 -ATOM 56 H 1 1 3.340 -7.177 -1.850 0.00 0.00 0 -ATOM 57 H 1 1 3.281 -6.532 -0.577 0.00 0.00 0 -ATOM 58 O 1 1 5.781 -5.387 -1.851 0.00 0.00 0 -ATOM 59 H 1 1 5.568 -5.414 -2.898 0.00 0.00 0 -ATOM 60 H 1 1 4.921 -5.650 -1.503 0.00 0.00 0 -ATOM 61 O 1 1 5.580 -2.967 -5.083 0.00 0.00 0 -ATOM 62 H 1 1 6.498 -2.448 -4.882 0.00 0.00 0 -ATOM 63 H 1 1 4.910 -2.344 -4.733 0.00 0.00 0 -ATOM 64 O 1 1 3.538 -1.251 -4.388 0.00 0.00 0 -ATOM 65 H 1 1 2.740 -1.899 -4.456 0.00 0.00 0 -ATOM 66 H 1 1 3.464 -1.428 -3.383 0.00 0.00 0 -ATOM 67 O 1 1 5.927 -2.802 -1.267 0.00 0.00 0 -ATOM 68 H 1 1 5.911 -3.658 -1.826 0.00 0.00 0 -ATOM 69 H 1 1 6.184 -3.286 -0.440 0.00 0.00 0 -ATOM 70 O 1 1 3.473 -1.458 -1.709 0.00 0.00 0 -ATOM 71 H 1 1 4.274 -1.811 -1.503 0.00 0.00 0 -ATOM 72 H 1 1 3.355 -0.559 -1.257 0.00 0.00 0 -ATOM 73 O 1 1 -5.927 1.422 -5.249 0.00 0.00 0 -ATOM 74 H 1 1 -5.843 0.463 -5.098 0.00 0.00 0 -ATOM 75 H 1 1 -5.715 1.432 -6.252 0.00 0.00 0 -ATOM 76 O 1 1 -3.721 2.794 -4.466 0.00 0.00 0 -ATOM 77 H 1 1 -4.423 2.186 -4.625 0.00 0.00 0 -ATOM 78 H 1 1 -2.964 2.162 -4.674 0.00 0.00 0 -ATOM 79 O 1 1 -5.687 1.496 -1.347 0.00 0.00 0 -ATOM 80 H 1 1 -5.806 0.589 -1.703 0.00 0.00 0 -ATOM 81 H 1 1 -6.574 1.915 -1.498 0.00 0.00 0 -ATOM 82 O 1 1 -3.212 2.597 -1.675 0.00 0.00 0 -ATOM 83 H 1 1 -3.475 2.583 -2.568 0.00 0.00 0 -ATOM 84 H 1 1 -4.005 2.137 -1.347 0.00 0.00 0 -ATOM 85 O 1 1 -3.261 5.371 -4.781 0.00 0.00 0 -ATOM 86 H 1 1 -3.514 4.495 -4.497 0.00 0.00 0 -ATOM 87 H 1 1 -4.204 5.674 -4.653 0.00 0.00 0 -ATOM 88 O 1 1 -5.477 6.714 -4.417 0.00 0.00 0 -ATOM 89 H 1 1 -5.549 7.770 -4.523 0.00 0.00 0 -ATOM 90 H 1 1 -5.523 6.698 -3.404 0.00 0.00 0 -ATOM 91 O 1 1 -3.389 5.258 -1.174 0.00 0.00 0 -ATOM 92 H 1 1 -3.287 4.314 -1.517 0.00 0.00 0 -ATOM 93 H 1 1 -2.403 5.531 -1.313 0.00 0.00 0 -ATOM 94 O 1 1 -5.307 6.899 -1.844 0.00 0.00 0 -ATOM 95 H 1 1 -4.844 7.525 -1.399 0.00 0.00 0 -ATOM 96 H 1 1 -4.665 6.192 -1.555 0.00 0.00 0 -ATOM 97 O 1 1 -1.782 1.337 -5.133 0.00 0.00 0 -ATOM 98 H 1 1 -1.388 0.471 -4.734 0.00 0.00 0 -ATOM 99 H 1 1 -1.399 1.271 -6.051 0.00 0.00 0 -ATOM 100 O 1 1 1.033 2.314 -4.797 0.00 0.00 0 -ATOM 101 H 1 1 0.076 2.190 -4.736 0.00 0.00 0 -ATOM 102 H 1 1 1.026 3.296 -4.759 0.00 0.00 0 -ATOM 103 O 1 1 -0.914 1.360 -1.170 0.00 0.00 0 -ATOM 104 H 1 1 -1.649 1.912 -1.439 0.00 0.00 0 -ATOM 105 H 1 1 -0.126 1.931 -1.373 0.00 0.00 0 -ATOM 106 O 1 1 1.545 2.523 -2.005 0.00 0.00 0 -ATOM 107 H 1 1 1.383 2.385 -2.963 0.00 0.00 0 -ATOM 108 H 1 1 1.359 3.509 -2.090 0.00 0.00 0 -ATOM 109 O 1 1 1.003 4.915 -4.600 0.00 0.00 0 -ATOM 110 H 1 1 0.219 5.623 -4.538 0.00 0.00 0 -ATOM 111 H 1 1 1.697 5.500 -4.352 0.00 0.00 0 -ATOM 112 O 1 1 -0.952 6.586 -4.437 0.00 0.00 0 -ATOM 113 H 1 1 -0.979 7.546 -4.842 0.00 0.00 0 -ATOM 114 H 1 1 -1.880 6.237 -4.723 0.00 0.00 0 -ATOM 115 O 1 1 1.277 4.984 -1.658 0.00 0.00 0 -ATOM 116 H 1 1 0.428 5.493 -1.666 0.00 0.00 0 -ATOM 117 H 1 1 1.368 4.919 -0.706 0.00 0.00 0 -ATOM 118 O 1 1 -1.002 6.484 -1.770 0.00 0.00 0 -ATOM 119 H 1 1 -0.893 7.407 -1.317 0.00 0.00 0 -ATOM 120 H 1 1 -1.191 6.834 -2.705 0.00 0.00 0 -ATOM 121 O 1 1 3.607 1.295 -4.879 0.00 0.00 0 -ATOM 122 H 1 1 3.719 0.290 -4.624 0.00 0.00 0 -ATOM 123 H 1 1 2.724 1.411 -4.719 0.00 0.00 0 -ATOM 124 O 1 1 5.702 2.857 -4.393 0.00 0.00 0 -ATOM 125 H 1 1 6.590 2.537 -4.757 0.00 0.00 0 -ATOM 126 H 1 1 5.145 2.077 -4.596 0.00 0.00 0 -ATOM 127 O 1 1 3.578 1.119 -1.261 0.00 0.00 0 -ATOM 128 H 1 1 2.932 1.740 -1.466 0.00 0.00 0 -ATOM 129 H 1 1 4.479 1.694 -1.530 0.00 0.00 0 -ATOM 130 O 1 1 5.428 2.834 -1.695 0.00 0.00 0 -ATOM 131 H 1 1 5.380 3.022 -2.672 0.00 0.00 0 -ATOM 132 H 1 1 5.560 3.759 -1.395 0.00 0.00 0 -ATOM 133 O 1 1 5.867 5.541 -5.163 0.00 0.00 0 -ATOM 134 H 1 1 6.854 5.823 -4.945 0.00 0.00 0 -ATOM 135 H 1 1 5.775 4.588 -4.799 0.00 0.00 0 -ATOM 136 O 1 1 3.374 6.438 -4.633 0.00 0.00 0 -ATOM 137 H 1 1 3.511 7.335 -4.888 0.00 0.00 0 -ATOM 138 H 1 1 4.242 6.202 -4.964 0.00 0.00 0 -ATOM 139 O 1 1 5.964 5.890 -1.082 0.00 0.00 0 -ATOM 140 H 1 1 6.847 6.331 -1.398 0.00 0.00 0 -ATOM 141 H 1 1 5.253 6.335 -1.675 0.00 0.00 0 -ATOM 142 O 1 1 3.455 6.635 -1.990 0.00 0.00 0 -ATOM 143 H 1 1 2.641 6.133 -1.904 0.00 0.00 0 -ATOM 144 H 1 1 3.472 6.618 -3.016 0.00 0.00 0 -ATOM 145 O 1 1 -5.828 -6.858 0.855 0.00 0.00 0 -ATOM 146 H 1 1 -6.708 -6.384 1.188 0.00 0.00 0 -ATOM 147 H 1 1 -5.923 -7.776 1.331 0.00 0.00 0 -ATOM 148 O 1 1 -3.722 -5.360 1.691 0.00 0.00 0 -ATOM 149 H 1 1 -4.476 -5.976 1.515 0.00 0.00 0 -ATOM 150 H 1 1 -2.864 -5.919 1.904 0.00 0.00 0 -ATOM 151 O 1 1 -5.753 -6.600 5.135 0.00 0.00 0 -ATOM 152 H 1 1 -5.528 -6.743 6.116 0.00 0.00 0 -ATOM 153 H 1 1 -6.664 -6.123 5.040 0.00 0.00 0 -ATOM 154 O 1 1 -3.540 -5.022 4.166 0.00 0.00 0 -ATOM 155 H 1 1 -3.738 -4.985 3.189 0.00 0.00 0 -ATOM 156 H 1 1 -4.406 -5.342 4.482 0.00 0.00 0 -ATOM 157 O 1 1 -3.451 -2.572 1.398 0.00 0.00 0 -ATOM 158 H 1 1 -3.595 -3.592 1.658 0.00 0.00 0 -ATOM 159 H 1 1 -2.483 -2.461 1.634 0.00 0.00 0 -ATOM 160 O 1 1 -5.781 -1.454 1.559 0.00 0.00 0 -ATOM 161 H 1 1 -4.819 -1.818 1.520 0.00 0.00 0 -ATOM 162 H 1 1 -5.597 -0.531 1.539 0.00 0.00 0 -ATOM 163 O 1 1 -3.492 -2.326 4.998 0.00 0.00 0 -ATOM 164 H 1 1 -3.286 -3.295 4.891 0.00 0.00 0 -ATOM 165 H 1 1 -2.579 -2.000 4.866 0.00 0.00 0 -ATOM 166 O 1 1 -5.751 -1.198 4.419 0.00 0.00 0 -ATOM 167 H 1 1 -5.789 -1.557 3.558 0.00 0.00 0 -ATOM 168 H 1 1 -4.882 -1.656 4.847 0.00 0.00 0 -ATOM 169 O 1 1 -1.527 -6.773 2.006 0.00 0.00 0 -ATOM 170 H 1 1 -0.634 -6.345 1.963 0.00 0.00 0 -ATOM 171 H 1 1 -1.204 -7.677 1.807 0.00 0.00 0 -ATOM 172 O 1 1 0.951 -5.490 1.785 0.00 0.00 0 -ATOM 173 H 1 1 1.284 -5.294 2.720 0.00 0.00 0 -ATOM 174 H 1 1 1.828 -5.961 1.600 0.00 0.00 0 -ATOM 175 O 1 1 -1.401 -6.129 5.098 0.00 0.00 0 -ATOM 176 H 1 1 -2.229 -5.559 4.816 0.00 0.00 0 -ATOM 177 H 1 1 -1.460 -7.011 4.607 0.00 0.00 0 -ATOM 178 O 1 1 1.121 -5.289 4.680 0.00 0.00 0 -ATOM 179 H 1 1 0.324 -5.674 5.134 0.00 0.00 0 -ATOM 180 H 1 1 1.163 -4.273 4.876 0.00 0.00 0 -ATOM 181 O 1 1 1.059 -2.993 1.236 0.00 0.00 0 -ATOM 182 H 1 1 1.018 -2.973 0.242 0.00 0.00 0 -ATOM 183 H 1 1 0.788 -3.927 1.549 0.00 0.00 0 -ATOM 184 O 1 1 -1.103 -1.700 1.996 0.00 0.00 0 -ATOM 185 H 1 1 -0.188 -1.983 1.879 0.00 0.00 0 -ATOM 186 H 1 1 -1.151 -0.722 1.658 0.00 0.00 0 -ATOM 187 O 1 1 1.043 -2.807 5.036 0.00 0.00 0 -ATOM 188 H 1 1 0.282 -2.093 4.947 0.00 0.00 0 -ATOM 189 H 1 1 1.694 -2.115 4.911 0.00 0.00 0 -ATOM 190 O 1 1 -1.066 -1.107 4.562 0.00 0.00 0 -ATOM 191 H 1 1 -1.027 -1.206 3.529 0.00 0.00 0 -ATOM 192 H 1 1 -0.941 -0.161 4.680 0.00 0.00 0 -ATOM 193 O 1 1 3.230 -6.551 1.433 0.00 0.00 0 -ATOM 194 H 1 1 4.138 -6.087 1.392 0.00 0.00 0 -ATOM 195 H 1 1 3.441 -7.509 1.564 0.00 0.00 0 -ATOM 196 O 1 1 5.736 -5.578 1.847 0.00 0.00 0 -ATOM 197 H 1 1 5.768 -5.547 2.839 0.00 0.00 0 -ATOM 198 H 1 1 5.648 -4.650 1.583 0.00 0.00 0 -ATOM 199 O 1 1 3.436 -6.207 4.995 0.00 0.00 0 -ATOM 200 H 1 1 2.462 -5.931 4.920 0.00 0.00 0 -ATOM 201 H 1 1 3.305 -7.168 4.851 0.00 0.00 0 -ATOM 202 O 1 1 5.521 -5.017 4.391 0.00 0.00 0 -ATOM 203 H 1 1 4.689 -5.498 4.680 0.00 0.00 0 -ATOM 204 H 1 1 5.390 -4.039 4.378 0.00 0.00 0 -ATOM 205 O 1 1 5.791 -2.987 1.373 0.00 0.00 0 -ATOM 206 H 1 1 6.539 -2.393 1.470 0.00 0.00 0 -ATOM 207 H 1 1 5.020 -2.491 1.630 0.00 0.00 0 -ATOM 208 O 1 1 3.238 -1.563 1.928 0.00 0.00 0 -ATOM 209 H 1 1 2.319 -1.870 1.777 0.00 0.00 0 -ATOM 210 H 1 1 3.200 -1.721 2.923 0.00 0.00 0 -ATOM 211 O 1 1 5.323 -2.184 4.958 0.00 0.00 0 -ATOM 212 H 1 1 5.475 -2.467 5.838 0.00 0.00 0 -ATOM 213 H 1 1 6.194 -1.731 4.772 0.00 0.00 0 -ATOM 214 O 1 1 2.941 -1.185 4.666 0.00 0.00 0 -ATOM 215 H 1 1 3.882 -1.556 4.720 0.00 0.00 0 -ATOM 216 H 1 1 3.168 -0.240 4.859 0.00 0.00 0 -ATOM 217 O 1 1 -5.538 1.241 1.201 0.00 0.00 0 -ATOM 218 H 1 1 -5.652 1.348 0.177 0.00 0.00 0 -ATOM 219 H 1 1 -6.392 1.707 1.450 0.00 0.00 0 -ATOM 220 O 1 1 -3.383 2.344 1.883 0.00 0.00 0 -ATOM 221 H 1 1 -4.195 1.801 1.635 0.00 0.00 0 -ATOM 222 H 1 1 -2.769 1.606 1.815 0.00 0.00 0 -ATOM 223 O 1 1 -5.730 1.378 4.829 0.00 0.00 0 -ATOM 224 H 1 1 -5.856 0.427 4.546 0.00 0.00 0 -ATOM 225 H 1 1 -6.560 1.795 4.719 0.00 0.00 0 -ATOM 226 O 1 1 -3.529 2.786 4.512 0.00 0.00 0 -ATOM 227 H 1 1 -3.602 2.784 3.479 0.00 0.00 0 -ATOM 228 H 1 1 -4.384 2.312 4.711 0.00 0.00 0 -ATOM 229 O 1 1 -3.571 4.978 1.567 0.00 0.00 0 -ATOM 230 H 1 1 -3.659 5.034 0.560 0.00 0.00 0 -ATOM 231 H 1 1 -3.470 3.953 1.670 0.00 0.00 0 -ATOM 232 O 1 1 -5.713 6.463 1.779 0.00 0.00 0 -ATOM 233 H 1 1 -4.972 5.769 1.672 0.00 0.00 0 -ATOM 234 H 1 1 -5.756 6.554 2.740 0.00 0.00 0 -ATOM 235 O 1 1 -3.158 5.208 5.310 0.00 0.00 0 -ATOM 236 H 1 1 -3.247 5.276 6.275 0.00 0.00 0 -ATOM 237 H 1 1 -3.329 4.136 5.042 0.00 0.00 0 -ATOM 238 O 1 1 -5.437 6.592 4.354 0.00 0.00 0 -ATOM 239 H 1 1 -5.343 7.512 4.375 0.00 0.00 0 -ATOM 240 H 1 1 -4.692 6.195 4.745 0.00 0.00 0 -ATOM 241 O 1 1 -1.260 0.793 1.341 0.00 0.00 0 -ATOM 242 H 1 1 -1.053 0.836 0.425 0.00 0.00 0 -ATOM 243 H 1 1 -0.655 1.458 1.490 0.00 0.00 0 -ATOM 244 O 1 1 0.887 2.230 1.735 0.00 0.00 0 -ATOM 245 H 1 1 1.041 2.615 2.655 0.00 0.00 0 -ATOM 246 H 1 1 1.732 1.825 1.552 0.00 0.00 0 -ATOM 247 O 1 1 -0.882 1.600 4.829 0.00 0.00 0 -ATOM 248 H 1 1 -1.579 2.194 4.669 0.00 0.00 0 -ATOM 249 H 1 1 -0.124 1.921 4.330 0.00 0.00 0 -ATOM 250 O 1 1 1.318 2.890 4.179 0.00 0.00 0 -ATOM 251 H 1 1 1.450 3.777 4.671 0.00 0.00 0 -ATOM 252 H 1 1 1.998 2.355 4.583 0.00 0.00 0 -ATOM 253 O 1 1 1.262 4.964 1.008 0.00 0.00 0 -ATOM 254 H 1 1 1.141 4.040 1.268 0.00 0.00 0 -ATOM 255 H 1 1 0.524 5.385 1.403 0.00 0.00 0 -ATOM 256 O 1 1 -1.149 6.004 1.920 0.00 0.00 0 -ATOM 257 H 1 1 -2.056 5.697 1.887 0.00 0.00 0 -ATOM 258 H 1 1 -1.125 6.128 2.984 0.00 0.00 0 -ATOM 259 O 1 1 1.460 5.247 5.257 0.00 0.00 0 -ATOM 260 H 1 1 1.361 5.382 6.141 0.00 0.00 0 -ATOM 261 H 1 1 2.237 5.933 5.029 0.00 0.00 0 -ATOM 262 O 1 1 -1.102 6.456 4.534 0.00 0.00 0 -ATOM 263 H 1 1 -1.945 5.947 4.863 0.00 0.00 0 -ATOM 264 H 1 1 -0.463 5.915 5.082 0.00 0.00 0 -ATOM 265 O 1 1 3.177 1.108 1.483 0.00 0.00 0 -ATOM 266 H 1 1 3.325 1.011 0.505 0.00 0.00 0 -ATOM 267 H 1 1 3.250 0.102 1.739 0.00 0.00 0 -ATOM 268 O 1 1 5.712 2.493 1.788 0.00 0.00 0 -ATOM 269 H 1 1 4.820 2.238 1.566 0.00 0.00 0 -ATOM 270 H 1 1 5.595 3.516 1.892 0.00 0.00 0 -ATOM 271 O 1 1 3.464 1.559 5.197 0.00 0.00 0 -ATOM 272 H 1 1 3.600 1.609 6.195 0.00 0.00 0 -ATOM 273 H 1 1 4.317 1.863 4.844 0.00 0.00 0 -ATOM 274 O 1 1 5.601 2.668 4.420 0.00 0.00 0 -ATOM 275 H 1 1 5.806 2.538 3.463 0.00 0.00 0 -ATOM 276 H 1 1 5.582 3.619 4.522 0.00 0.00 0 -ATOM 277 O 1 1 5.381 5.104 1.398 0.00 0.00 0 -ATOM 278 H 1 1 5.576 5.301 0.440 0.00 0.00 0 -ATOM 279 H 1 1 6.207 5.623 1.624 0.00 0.00 0 -ATOM 280 O 1 1 3.202 6.456 1.871 0.00 0.00 0 -ATOM 281 H 1 1 2.454 5.978 1.592 0.00 0.00 0 -ATOM 282 H 1 1 3.858 5.769 1.513 0.00 0.00 0 -ATOM 283 O 1 1 5.832 5.356 4.884 0.00 0.00 0 -ATOM 284 H 1 1 5.674 5.473 5.904 0.00 0.00 0 -ATOM 285 H 1 1 6.713 5.709 4.744 0.00 0.00 0 -ATOM 286 O 1 1 3.469 6.865 4.437 0.00 0.00 0 -ATOM 287 H 1 1 3.398 6.657 3.476 0.00 0.00 0 -ATOM 288 H 1 1 4.277 6.388 4.471 0.00 0.00 0 -END -TITLE Step: 300 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.640 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.533 -6.374 -4.996 0.00 0.00 0 -ATOM 2 H 1 1 -4.900 -5.733 -4.761 0.00 0.00 0 -ATOM 3 H 1 1 -6.293 -5.902 -4.734 0.00 0.00 0 -ATOM 4 O 1 1 -3.194 -4.827 -4.495 0.00 0.00 0 -ATOM 5 H 1 1 -2.996 -5.002 -3.524 0.00 0.00 0 -ATOM 6 H 1 1 -3.173 -3.853 -4.568 0.00 0.00 0 -ATOM 7 O 1 1 -5.331 -5.943 -1.615 0.00 0.00 0 -ATOM 8 H 1 1 -6.222 -5.796 -1.758 0.00 0.00 0 -ATOM 9 H 1 1 -5.463 -6.257 -0.655 0.00 0.00 0 -ATOM 10 O 1 1 -3.025 -5.199 -1.791 0.00 0.00 0 -ATOM 11 H 1 1 -3.965 -5.519 -1.641 0.00 0.00 0 -ATOM 12 H 1 1 -3.086 -4.250 -1.521 0.00 0.00 0 -ATOM 13 O 1 1 -3.381 -2.179 -4.945 0.00 0.00 0 -ATOM 14 H 1 1 -2.556 -1.637 -4.862 0.00 0.00 0 -ATOM 15 H 1 1 -3.345 -2.309 -5.944 0.00 0.00 0 -ATOM 16 O 1 1 -5.849 -1.534 -4.616 0.00 0.00 0 -ATOM 17 H 1 1 -4.901 -1.789 -4.677 0.00 0.00 0 -ATOM 18 H 1 1 -5.717 -1.427 -3.736 0.00 0.00 0 -ATOM 19 O 1 1 -3.296 -2.675 -1.227 0.00 0.00 0 -ATOM 20 H 1 1 -2.521 -2.141 -1.448 0.00 0.00 0 -ATOM 21 H 1 1 -3.426 -2.453 -0.274 0.00 0.00 0 -ATOM 22 O 1 1 -5.621 -1.270 -2.031 0.00 0.00 0 -ATOM 23 H 1 1 -4.794 -1.700 -1.766 0.00 0.00 0 -ATOM 24 H 1 1 -6.290 -1.792 -1.599 0.00 0.00 0 -ATOM 25 O 1 1 -1.278 -6.593 -5.066 0.00 0.00 0 -ATOM 26 H 1 1 -2.047 -5.975 -4.904 0.00 0.00 0 -ATOM 27 H 1 1 -1.360 -6.558 -6.011 0.00 0.00 0 -ATOM 28 O 1 1 0.946 -5.182 -4.622 0.00 0.00 0 -ATOM 29 H 1 1 0.143 -5.644 -4.749 0.00 0.00 0 -ATOM 30 H 1 1 0.963 -5.048 -3.630 0.00 0.00 0 -ATOM 31 O 1 1 -1.026 -6.641 -1.083 0.00 0.00 0 -ATOM 32 H 1 1 -1.826 -6.274 -1.608 0.00 0.00 0 -ATOM 33 H 1 1 -1.459 -6.472 -0.280 0.00 0.00 0 -ATOM 34 O 1 1 1.047 -5.267 -2.015 0.00 0.00 0 -ATOM 35 H 1 1 0.459 -6.047 -1.586 0.00 0.00 0 -ATOM 36 H 1 1 2.021 -5.674 -1.759 0.00 0.00 0 -ATOM 37 O 1 1 1.423 -2.554 -4.828 0.00 0.00 0 -ATOM 38 H 1 1 1.169 -3.436 -4.545 0.00 0.00 0 -ATOM 39 H 1 1 1.403 -2.738 -5.753 0.00 0.00 0 -ATOM 40 O 1 1 -1.063 -1.197 -4.566 0.00 0.00 0 -ATOM 41 H 1 1 -0.233 -1.621 -4.708 0.00 0.00 0 -ATOM 42 H 1 1 -1.018 -1.189 -3.588 0.00 0.00 0 -ATOM 43 O 1 1 1.133 -2.754 -1.305 0.00 0.00 0 -ATOM 44 H 1 1 1.161 -3.756 -1.572 0.00 0.00 0 -ATOM 45 H 1 1 2.053 -2.501 -1.438 0.00 0.00 0 -ATOM 46 O 1 1 -0.816 -1.319 -1.937 0.00 0.00 0 -ATOM 47 H 1 1 0.100 -1.664 -1.724 0.00 0.00 0 -ATOM 48 H 1 1 -0.629 -0.449 -1.621 0.00 0.00 0 -ATOM 49 O 1 1 3.343 -6.409 -5.037 0.00 0.00 0 -ATOM 50 H 1 1 2.531 -6.001 -4.773 0.00 0.00 0 -ATOM 51 H 1 1 3.383 -6.143 -5.988 0.00 0.00 0 -ATOM 52 O 1 1 5.692 -5.371 -4.418 0.00 0.00 0 -ATOM 53 H 1 1 4.838 -5.818 -4.692 0.00 0.00 0 -ATOM 54 H 1 1 5.586 -4.457 -4.908 0.00 0.00 0 -ATOM 55 O 1 1 3.363 -6.314 -1.477 0.00 0.00 0 -ATOM 56 H 1 1 3.335 -7.209 -1.825 0.00 0.00 0 -ATOM 57 H 1 1 3.258 -6.576 -0.555 0.00 0.00 0 -ATOM 58 O 1 1 5.784 -5.388 -1.857 0.00 0.00 0 -ATOM 59 H 1 1 5.625 -5.441 -2.836 0.00 0.00 0 -ATOM 60 H 1 1 4.914 -5.641 -1.479 0.00 0.00 0 -ATOM 61 O 1 1 5.587 -2.959 -5.080 0.00 0.00 0 -ATOM 62 H 1 1 6.504 -2.426 -4.879 0.00 0.00 0 -ATOM 63 H 1 1 4.858 -2.239 -4.788 0.00 0.00 0 -ATOM 64 O 1 1 3.538 -1.248 -4.357 0.00 0.00 0 -ATOM 65 H 1 1 2.729 -1.938 -4.542 0.00 0.00 0 -ATOM 66 H 1 1 3.478 -1.363 -3.396 0.00 0.00 0 -ATOM 67 O 1 1 5.942 -2.812 -1.272 0.00 0.00 0 -ATOM 68 H 1 1 5.911 -3.658 -1.806 0.00 0.00 0 -ATOM 69 H 1 1 6.176 -3.220 -0.400 0.00 0.00 0 -ATOM 70 O 1 1 3.461 -1.462 -1.716 0.00 0.00 0 -ATOM 71 H 1 1 4.398 -1.782 -1.558 0.00 0.00 0 -ATOM 72 H 1 1 3.388 -0.589 -1.240 0.00 0.00 0 -ATOM 73 O 1 1 -5.917 1.405 -5.241 0.00 0.00 0 -ATOM 74 H 1 1 -5.783 0.442 -5.009 0.00 0.00 0 -ATOM 75 H 1 1 -5.740 1.440 -6.177 0.00 0.00 0 -ATOM 76 O 1 1 -3.721 2.812 -4.445 0.00 0.00 0 -ATOM 77 H 1 1 -4.456 2.252 -4.615 0.00 0.00 0 -ATOM 78 H 1 1 -2.936 2.171 -4.699 0.00 0.00 0 -ATOM 79 O 1 1 -5.698 1.496 -1.339 0.00 0.00 0 -ATOM 80 H 1 1 -5.810 0.605 -1.779 0.00 0.00 0 -ATOM 81 H 1 1 -6.561 1.942 -1.453 0.00 0.00 0 -ATOM 82 O 1 1 -3.210 2.610 -1.661 0.00 0.00 0 -ATOM 83 H 1 1 -3.449 2.568 -2.645 0.00 0.00 0 -ATOM 84 H 1 1 -3.959 2.157 -1.245 0.00 0.00 0 -ATOM 85 O 1 1 -3.257 5.370 -4.749 0.00 0.00 0 -ATOM 86 H 1 1 -3.509 4.516 -4.413 0.00 0.00 0 -ATOM 87 H 1 1 -4.119 5.635 -4.625 0.00 0.00 0 -ATOM 88 O 1 1 -5.451 6.706 -4.417 0.00 0.00 0 -ATOM 89 H 1 1 -5.563 7.624 -4.475 0.00 0.00 0 -ATOM 90 H 1 1 -5.449 6.702 -3.477 0.00 0.00 0 -ATOM 91 O 1 1 -3.381 5.266 -1.153 0.00 0.00 0 -ATOM 92 H 1 1 -3.252 4.347 -1.456 0.00 0.00 0 -ATOM 93 H 1 1 -2.482 5.514 -1.268 0.00 0.00 0 -ATOM 94 O 1 1 -5.301 6.901 -1.852 0.00 0.00 0 -ATOM 95 H 1 1 -4.753 7.630 -1.351 0.00 0.00 0 -ATOM 96 H 1 1 -4.616 6.157 -1.575 0.00 0.00 0 -ATOM 97 O 1 1 -1.784 1.344 -5.121 0.00 0.00 0 -ATOM 98 H 1 1 -1.408 0.491 -4.807 0.00 0.00 0 -ATOM 99 H 1 1 -1.448 1.254 -6.101 0.00 0.00 0 -ATOM 100 O 1 1 1.032 2.333 -4.782 0.00 0.00 0 -ATOM 101 H 1 1 0.048 2.164 -4.756 0.00 0.00 0 -ATOM 102 H 1 1 1.088 3.351 -4.768 0.00 0.00 0 -ATOM 103 O 1 1 -0.896 1.334 -1.182 0.00 0.00 0 -ATOM 104 H 1 1 -1.642 1.917 -1.460 0.00 0.00 0 -ATOM 105 H 1 1 -0.120 1.846 -1.476 0.00 0.00 0 -ATOM 106 O 1 1 1.568 2.490 -2.002 0.00 0.00 0 -ATOM 107 H 1 1 1.448 2.324 -2.949 0.00 0.00 0 -ATOM 108 H 1 1 1.363 3.492 -2.036 0.00 0.00 0 -ATOM 109 O 1 1 1.003 4.899 -4.585 0.00 0.00 0 -ATOM 110 H 1 1 0.183 5.600 -4.492 0.00 0.00 0 -ATOM 111 H 1 1 1.728 5.476 -4.325 0.00 0.00 0 -ATOM 112 O 1 1 -0.967 6.583 -4.421 0.00 0.00 0 -ATOM 113 H 1 1 -1.017 7.509 -4.816 0.00 0.00 0 -ATOM 114 H 1 1 -1.859 6.312 -4.679 0.00 0.00 0 -ATOM 115 O 1 1 1.289 4.981 -1.651 0.00 0.00 0 -ATOM 116 H 1 1 0.484 5.534 -1.690 0.00 0.00 0 -ATOM 117 H 1 1 1.381 4.879 -0.717 0.00 0.00 0 -ATOM 118 O 1 1 -0.993 6.483 -1.767 0.00 0.00 0 -ATOM 119 H 1 1 -0.907 7.284 -1.371 0.00 0.00 0 -ATOM 120 H 1 1 -1.150 6.824 -2.673 0.00 0.00 0 -ATOM 121 O 1 1 3.617 1.294 -4.870 0.00 0.00 0 -ATOM 122 H 1 1 3.757 0.323 -4.645 0.00 0.00 0 -ATOM 123 H 1 1 2.726 1.522 -4.672 0.00 0.00 0 -ATOM 124 O 1 1 5.696 2.862 -4.384 0.00 0.00 0 -ATOM 125 H 1 1 6.531 2.566 -4.737 0.00 0.00 0 -ATOM 126 H 1 1 5.088 2.124 -4.608 0.00 0.00 0 -ATOM 127 O 1 1 3.570 1.111 -1.269 0.00 0.00 0 -ATOM 128 H 1 1 2.890 1.774 -1.512 0.00 0.00 0 -ATOM 129 H 1 1 4.345 1.692 -1.589 0.00 0.00 0 -ATOM 130 O 1 1 5.418 2.840 -1.689 0.00 0.00 0 -ATOM 131 H 1 1 5.375 3.068 -2.670 0.00 0.00 0 -ATOM 132 H 1 1 5.548 3.725 -1.437 0.00 0.00 0 -ATOM 133 O 1 1 5.847 5.541 -5.151 0.00 0.00 0 -ATOM 134 H 1 1 6.786 5.804 -5.003 0.00 0.00 0 -ATOM 135 H 1 1 5.788 4.568 -4.891 0.00 0.00 0 -ATOM 136 O 1 1 3.368 6.445 -4.623 0.00 0.00 0 -ATOM 137 H 1 1 3.424 7.375 -4.829 0.00 0.00 0 -ATOM 138 H 1 1 4.313 6.115 -4.909 0.00 0.00 0 -ATOM 139 O 1 1 5.963 5.878 -1.091 0.00 0.00 0 -ATOM 140 H 1 1 6.838 6.346 -1.374 0.00 0.00 0 -ATOM 141 H 1 1 5.335 6.253 -1.662 0.00 0.00 0 -ATOM 142 O 1 1 3.441 6.622 -2.005 0.00 0.00 0 -ATOM 143 H 1 1 2.642 6.062 -1.964 0.00 0.00 0 -ATOM 144 H 1 1 3.510 6.561 -3.043 0.00 0.00 0 -ATOM 145 O 1 1 -5.814 -6.863 0.859 0.00 0.00 0 -ATOM 146 H 1 1 -6.647 -6.391 1.173 0.00 0.00 0 -ATOM 147 H 1 1 -5.971 -7.744 1.420 0.00 0.00 0 -ATOM 148 O 1 1 -3.722 -5.383 1.679 0.00 0.00 0 -ATOM 149 H 1 1 -4.482 -5.945 1.431 0.00 0.00 0 -ATOM 150 H 1 1 -2.899 -5.906 1.839 0.00 0.00 0 -ATOM 151 O 1 1 -5.752 -6.584 5.113 0.00 0.00 0 -ATOM 152 H 1 1 -5.555 -6.643 6.038 0.00 0.00 0 -ATOM 153 H 1 1 -6.600 -6.131 5.021 0.00 0.00 0 -ATOM 154 O 1 1 -3.536 -5.036 4.162 0.00 0.00 0 -ATOM 155 H 1 1 -3.635 -5.043 3.209 0.00 0.00 0 -ATOM 156 H 1 1 -4.408 -5.315 4.438 0.00 0.00 0 -ATOM 157 O 1 1 -3.455 -2.580 1.408 0.00 0.00 0 -ATOM 158 H 1 1 -3.615 -3.504 1.664 0.00 0.00 0 -ATOM 159 H 1 1 -2.494 -2.290 1.634 0.00 0.00 0 -ATOM 160 O 1 1 -5.800 -1.461 1.557 0.00 0.00 0 -ATOM 161 H 1 1 -4.865 -1.820 1.511 0.00 0.00 0 -ATOM 162 H 1 1 -5.619 -0.494 1.517 0.00 0.00 0 -ATOM 163 O 1 1 -3.477 -2.324 5.001 0.00 0.00 0 -ATOM 164 H 1 1 -3.281 -3.251 4.836 0.00 0.00 0 -ATOM 165 H 1 1 -2.604 -1.982 4.798 0.00 0.00 0 -ATOM 166 O 1 1 -5.743 -1.220 4.433 0.00 0.00 0 -ATOM 167 H 1 1 -5.801 -1.555 3.523 0.00 0.00 0 -ATOM 168 H 1 1 -4.920 -1.576 4.789 0.00 0.00 0 -ATOM 169 O 1 1 -1.514 -6.758 2.001 0.00 0.00 0 -ATOM 170 H 1 1 -0.639 -6.309 1.931 0.00 0.00 0 -ATOM 171 H 1 1 -1.163 -7.668 1.859 0.00 0.00 0 -ATOM 172 O 1 1 0.950 -5.500 1.789 0.00 0.00 0 -ATOM 173 H 1 1 1.228 -5.313 2.652 0.00 0.00 0 -ATOM 174 H 1 1 1.786 -5.919 1.498 0.00 0.00 0 -ATOM 175 O 1 1 -1.406 -6.127 5.087 0.00 0.00 0 -ATOM 176 H 1 1 -2.205 -5.585 4.805 0.00 0.00 0 -ATOM 177 H 1 1 -1.406 -6.890 4.528 0.00 0.00 0 -ATOM 178 O 1 1 1.124 -5.302 4.664 0.00 0.00 0 -ATOM 179 H 1 1 0.342 -5.644 5.155 0.00 0.00 0 -ATOM 180 H 1 1 1.115 -4.305 4.905 0.00 0.00 0 -ATOM 181 O 1 1 1.054 -2.996 1.232 0.00 0.00 0 -ATOM 182 H 1 1 1.032 -2.964 0.293 0.00 0.00 0 -ATOM 183 H 1 1 0.864 -3.829 1.577 0.00 0.00 0 -ATOM 184 O 1 1 -1.117 -1.694 1.989 0.00 0.00 0 -ATOM 185 H 1 1 -0.128 -2.086 1.771 0.00 0.00 0 -ATOM 186 H 1 1 -1.062 -0.695 1.575 0.00 0.00 0 -ATOM 187 O 1 1 1.042 -2.803 5.015 0.00 0.00 0 -ATOM 188 H 1 1 0.310 -2.090 4.907 0.00 0.00 0 -ATOM 189 H 1 1 1.726 -2.077 4.947 0.00 0.00 0 -ATOM 190 O 1 1 -1.082 -1.128 4.561 0.00 0.00 0 -ATOM 191 H 1 1 -1.054 -1.246 3.647 0.00 0.00 0 -ATOM 192 H 1 1 -1.075 -0.226 4.693 0.00 0.00 0 -ATOM 193 O 1 1 3.221 -6.545 1.440 0.00 0.00 0 -ATOM 194 H 1 1 4.067 -6.141 1.483 0.00 0.00 0 -ATOM 195 H 1 1 3.471 -7.534 1.582 0.00 0.00 0 -ATOM 196 O 1 1 5.747 -5.579 1.845 0.00 0.00 0 -ATOM 197 H 1 1 5.740 -5.510 2.854 0.00 0.00 0 -ATOM 198 H 1 1 5.605 -4.676 1.564 0.00 0.00 0 -ATOM 199 O 1 1 3.434 -6.211 4.983 0.00 0.00 0 -ATOM 200 H 1 1 2.430 -5.954 4.878 0.00 0.00 0 -ATOM 201 H 1 1 3.239 -7.208 4.858 0.00 0.00 0 -ATOM 202 O 1 1 5.527 -5.014 4.389 0.00 0.00 0 -ATOM 203 H 1 1 4.687 -5.439 4.672 0.00 0.00 0 -ATOM 204 H 1 1 5.414 -4.011 4.441 0.00 0.00 0 -ATOM 205 O 1 1 5.798 -2.980 1.388 0.00 0.00 0 -ATOM 206 H 1 1 6.673 -2.341 1.452 0.00 0.00 0 -ATOM 207 H 1 1 5.000 -2.484 1.588 0.00 0.00 0 -ATOM 208 O 1 1 3.232 -1.534 1.937 0.00 0.00 0 -ATOM 209 H 1 1 2.348 -1.888 1.723 0.00 0.00 0 -ATOM 210 H 1 1 3.200 -1.707 2.901 0.00 0.00 0 -ATOM 211 O 1 1 5.306 -2.189 4.918 0.00 0.00 0 -ATOM 212 H 1 1 5.487 -2.414 5.883 0.00 0.00 0 -ATOM 213 H 1 1 6.136 -1.757 4.749 0.00 0.00 0 -ATOM 214 O 1 1 2.954 -1.189 4.662 0.00 0.00 0 -ATOM 215 H 1 1 3.860 -1.480 4.674 0.00 0.00 0 -ATOM 216 H 1 1 3.070 -0.250 4.862 0.00 0.00 0 -ATOM 217 O 1 1 -5.533 1.243 1.204 0.00 0.00 0 -ATOM 218 H 1 1 -5.690 1.413 0.221 0.00 0.00 0 -ATOM 219 H 1 1 -6.415 1.735 1.492 0.00 0.00 0 -ATOM 220 O 1 1 -3.379 2.347 1.875 0.00 0.00 0 -ATOM 221 H 1 1 -4.262 1.859 1.639 0.00 0.00 0 -ATOM 222 H 1 1 -2.682 1.620 1.807 0.00 0.00 0 -ATOM 223 O 1 1 -5.725 1.362 4.805 0.00 0.00 0 -ATOM 224 H 1 1 -5.868 0.413 4.531 0.00 0.00 0 -ATOM 225 H 1 1 -6.611 1.865 4.697 0.00 0.00 0 -ATOM 226 O 1 1 -3.543 2.811 4.505 0.00 0.00 0 -ATOM 227 H 1 1 -3.597 2.718 3.500 0.00 0.00 0 -ATOM 228 H 1 1 -4.431 2.304 4.834 0.00 0.00 0 -ATOM 229 O 1 1 -3.577 4.963 1.578 0.00 0.00 0 -ATOM 230 H 1 1 -3.593 5.067 0.598 0.00 0.00 0 -ATOM 231 H 1 1 -3.459 3.990 1.672 0.00 0.00 0 -ATOM 232 O 1 1 -5.723 6.445 1.788 0.00 0.00 0 -ATOM 233 H 1 1 -4.977 5.788 1.664 0.00 0.00 0 -ATOM 234 H 1 1 -5.696 6.554 2.792 0.00 0.00 0 -ATOM 235 O 1 1 -3.150 5.200 5.281 0.00 0.00 0 -ATOM 236 H 1 1 -3.111 5.236 6.279 0.00 0.00 0 -ATOM 237 H 1 1 -3.245 4.258 5.042 0.00 0.00 0 -ATOM 238 O 1 1 -5.436 6.579 4.340 0.00 0.00 0 -ATOM 239 H 1 1 -5.337 7.518 4.378 0.00 0.00 0 -ATOM 240 H 1 1 -4.668 6.174 4.884 0.00 0.00 0 -ATOM 241 O 1 1 -1.264 0.783 1.361 0.00 0.00 0 -ATOM 242 H 1 1 -1.008 0.874 0.347 0.00 0.00 0 -ATOM 243 H 1 1 -0.608 1.544 1.466 0.00 0.00 0 -ATOM 244 O 1 1 0.876 2.246 1.725 0.00 0.00 0 -ATOM 245 H 1 1 1.108 2.547 2.602 0.00 0.00 0 -ATOM 246 H 1 1 1.769 1.769 1.496 0.00 0.00 0 -ATOM 247 O 1 1 -0.898 1.622 4.800 0.00 0.00 0 -ATOM 248 H 1 1 -1.623 2.266 4.712 0.00 0.00 0 -ATOM 249 H 1 1 -0.088 1.903 4.338 0.00 0.00 0 -ATOM 250 O 1 1 1.288 2.891 4.184 0.00 0.00 0 -ATOM 251 H 1 1 1.406 3.777 4.621 0.00 0.00 0 -ATOM 252 H 1 1 2.014 2.326 4.519 0.00 0.00 0 -ATOM 253 O 1 1 1.254 4.967 1.011 0.00 0.00 0 -ATOM 254 H 1 1 1.200 4.030 1.268 0.00 0.00 0 -ATOM 255 H 1 1 0.472 5.364 1.379 0.00 0.00 0 -ATOM 256 O 1 1 -1.157 6.004 1.919 0.00 0.00 0 -ATOM 257 H 1 1 -2.078 5.702 1.915 0.00 0.00 0 -ATOM 258 H 1 1 -1.091 6.211 2.891 0.00 0.00 0 -ATOM 259 O 1 1 1.453 5.254 5.239 0.00 0.00 0 -ATOM 260 H 1 1 1.507 5.401 6.221 0.00 0.00 0 -ATOM 261 H 1 1 2.186 5.940 5.051 0.00 0.00 0 -ATOM 262 O 1 1 -1.107 6.454 4.537 0.00 0.00 0 -ATOM 263 H 1 1 -1.899 5.967 4.886 0.00 0.00 0 -ATOM 264 H 1 1 -0.527 5.890 5.009 0.00 0.00 0 -ATOM 265 O 1 1 3.169 1.122 1.489 0.00 0.00 0 -ATOM 266 H 1 1 3.310 1.078 0.544 0.00 0.00 0 -ATOM 267 H 1 1 3.296 0.108 1.706 0.00 0.00 0 -ATOM 268 O 1 1 5.725 2.478 1.815 0.00 0.00 0 -ATOM 269 H 1 1 4.805 2.199 1.561 0.00 0.00 0 -ATOM 270 H 1 1 5.609 3.488 1.823 0.00 0.00 0 -ATOM 271 O 1 1 3.469 1.537 5.169 0.00 0.00 0 -ATOM 272 H 1 1 3.573 1.562 6.181 0.00 0.00 0 -ATOM 273 H 1 1 4.365 1.813 4.806 0.00 0.00 0 -ATOM 274 O 1 1 5.619 2.683 4.416 0.00 0.00 0 -ATOM 275 H 1 1 5.767 2.515 3.502 0.00 0.00 0 -ATOM 276 H 1 1 5.638 3.657 4.576 0.00 0.00 0 -ATOM 277 O 1 1 5.401 5.105 1.382 0.00 0.00 0 -ATOM 278 H 1 1 5.628 5.293 0.451 0.00 0.00 0 -ATOM 279 H 1 1 6.237 5.586 1.562 0.00 0.00 0 -ATOM 280 O 1 1 3.193 6.466 1.851 0.00 0.00 0 -ATOM 281 H 1 1 2.327 6.023 1.483 0.00 0.00 0 -ATOM 282 H 1 1 3.929 5.725 1.460 0.00 0.00 0 -ATOM 283 O 1 1 5.818 5.373 4.867 0.00 0.00 0 -ATOM 284 H 1 1 5.678 5.501 5.847 0.00 0.00 0 -ATOM 285 H 1 1 6.700 5.782 4.748 0.00 0.00 0 -ATOM 286 O 1 1 3.458 6.848 4.423 0.00 0.00 0 -ATOM 287 H 1 1 3.322 6.695 3.499 0.00 0.00 0 -ATOM 288 H 1 1 4.351 6.331 4.483 0.00 0.00 0 -END -TITLE Step: 310 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.621 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.528 -6.384 -4.997 0.00 0.00 0 -ATOM 2 H 1 1 -4.828 -5.779 -4.702 0.00 0.00 0 -ATOM 3 H 1 1 -6.347 -5.898 -4.716 0.00 0.00 0 -ATOM 4 O 1 1 -3.188 -4.825 -4.502 0.00 0.00 0 -ATOM 5 H 1 1 -3.027 -4.949 -3.499 0.00 0.00 0 -ATOM 6 H 1 1 -3.172 -3.852 -4.540 0.00 0.00 0 -ATOM 7 O 1 1 -5.322 -5.941 -1.602 0.00 0.00 0 -ATOM 8 H 1 1 -6.349 -5.815 -1.866 0.00 0.00 0 -ATOM 9 H 1 1 -5.522 -6.201 -0.644 0.00 0.00 0 -ATOM 10 O 1 1 -3.036 -5.199 -1.798 0.00 0.00 0 -ATOM 11 H 1 1 -3.946 -5.533 -1.607 0.00 0.00 0 -ATOM 12 H 1 1 -3.056 -4.239 -1.544 0.00 0.00 0 -ATOM 13 O 1 1 -3.375 -2.182 -4.942 0.00 0.00 0 -ATOM 14 H 1 1 -2.592 -1.616 -4.843 0.00 0.00 0 -ATOM 15 H 1 1 -3.358 -2.303 -5.963 0.00 0.00 0 -ATOM 16 O 1 1 -5.866 -1.511 -4.625 0.00 0.00 0 -ATOM 17 H 1 1 -4.862 -1.720 -4.685 0.00 0.00 0 -ATOM 18 H 1 1 -5.852 -1.350 -3.602 0.00 0.00 0 -ATOM 19 O 1 1 -3.302 -2.663 -1.211 0.00 0.00 0 -ATOM 20 H 1 1 -2.526 -2.121 -1.527 0.00 0.00 0 -ATOM 21 H 1 1 -3.440 -2.469 -0.235 0.00 0.00 0 -ATOM 22 O 1 1 -5.633 -1.251 -2.031 0.00 0.00 0 -ATOM 23 H 1 1 -4.810 -1.649 -1.791 0.00 0.00 0 -ATOM 24 H 1 1 -6.327 -1.825 -1.645 0.00 0.00 0 -ATOM 25 O 1 1 -1.273 -6.609 -5.052 0.00 0.00 0 -ATOM 26 H 1 1 -2.095 -6.041 -4.899 0.00 0.00 0 -ATOM 27 H 1 1 -1.362 -6.518 -6.045 0.00 0.00 0 -ATOM 28 O 1 1 0.939 -5.165 -4.604 0.00 0.00 0 -ATOM 29 H 1 1 0.098 -5.661 -4.787 0.00 0.00 0 -ATOM 30 H 1 1 0.974 -5.068 -3.576 0.00 0.00 0 -ATOM 31 O 1 1 -1.033 -6.650 -1.075 0.00 0.00 0 -ATOM 32 H 1 1 -1.812 -6.251 -1.591 0.00 0.00 0 -ATOM 33 H 1 1 -1.493 -6.454 -0.184 0.00 0.00 0 -ATOM 34 O 1 1 1.044 -5.262 -2.018 0.00 0.00 0 -ATOM 35 H 1 1 0.502 -6.013 -1.653 0.00 0.00 0 -ATOM 36 H 1 1 1.995 -5.627 -1.679 0.00 0.00 0 -ATOM 37 O 1 1 1.401 -2.577 -4.827 0.00 0.00 0 -ATOM 38 H 1 1 1.139 -3.454 -4.547 0.00 0.00 0 -ATOM 39 H 1 1 1.365 -2.780 -5.807 0.00 0.00 0 -ATOM 40 O 1 1 -1.062 -1.191 -4.546 0.00 0.00 0 -ATOM 41 H 1 1 -0.214 -1.680 -4.732 0.00 0.00 0 -ATOM 42 H 1 1 -1.026 -1.250 -3.556 0.00 0.00 0 -ATOM 43 O 1 1 1.142 -2.748 -1.310 0.00 0.00 0 -ATOM 44 H 1 1 1.174 -3.685 -1.584 0.00 0.00 0 -ATOM 45 H 1 1 2.085 -2.459 -1.508 0.00 0.00 0 -ATOM 46 O 1 1 -0.821 -1.325 -1.934 0.00 0.00 0 -ATOM 47 H 1 1 0.188 -1.756 -1.708 0.00 0.00 0 -ATOM 48 H 1 1 -0.610 -0.378 -1.595 0.00 0.00 0 -ATOM 49 O 1 1 3.355 -6.400 -5.027 0.00 0.00 0 -ATOM 50 H 1 1 2.534 -5.892 -4.739 0.00 0.00 0 -ATOM 51 H 1 1 3.431 -6.068 -5.938 0.00 0.00 0 -ATOM 52 O 1 1 5.715 -5.379 -4.403 0.00 0.00 0 -ATOM 53 H 1 1 4.769 -5.833 -4.679 0.00 0.00 0 -ATOM 54 H 1 1 5.641 -4.458 -4.831 0.00 0.00 0 -ATOM 55 O 1 1 3.388 -6.322 -1.466 0.00 0.00 0 -ATOM 56 H 1 1 3.353 -7.288 -1.823 0.00 0.00 0 -ATOM 57 H 1 1 3.235 -6.601 -0.505 0.00 0.00 0 -ATOM 58 O 1 1 5.784 -5.389 -1.864 0.00 0.00 0 -ATOM 59 H 1 1 5.685 -5.468 -2.797 0.00 0.00 0 -ATOM 60 H 1 1 4.905 -5.649 -1.502 0.00 0.00 0 -ATOM 61 O 1 1 5.593 -2.942 -5.077 0.00 0.00 0 -ATOM 62 H 1 1 6.419 -2.448 -4.881 0.00 0.00 0 -ATOM 63 H 1 1 4.902 -2.212 -4.865 0.00 0.00 0 -ATOM 64 O 1 1 3.537 -1.253 -4.327 0.00 0.00 0 -ATOM 65 H 1 1 2.765 -1.864 -4.637 0.00 0.00 0 -ATOM 66 H 1 1 3.482 -1.277 -3.368 0.00 0.00 0 -ATOM 67 O 1 1 5.961 -2.827 -1.281 0.00 0.00 0 -ATOM 68 H 1 1 5.914 -3.638 -1.742 0.00 0.00 0 -ATOM 69 H 1 1 6.125 -3.120 -0.378 0.00 0.00 0 -ATOM 70 O 1 1 3.452 -1.469 -1.723 0.00 0.00 0 -ATOM 71 H 1 1 4.495 -1.754 -1.590 0.00 0.00 0 -ATOM 72 H 1 1 3.472 -0.620 -1.265 0.00 0.00 0 -ATOM 73 O 1 1 -5.906 1.385 -5.228 0.00 0.00 0 -ATOM 74 H 1 1 -5.752 0.471 -4.968 0.00 0.00 0 -ATOM 75 H 1 1 -5.761 1.417 -6.179 0.00 0.00 0 -ATOM 76 O 1 1 -3.715 2.826 -4.419 0.00 0.00 0 -ATOM 77 H 1 1 -4.550 2.280 -4.643 0.00 0.00 0 -ATOM 78 H 1 1 -2.939 2.219 -4.732 0.00 0.00 0 -ATOM 79 O 1 1 -5.711 1.493 -1.331 0.00 0.00 0 -ATOM 80 H 1 1 -5.808 0.655 -1.834 0.00 0.00 0 -ATOM 81 H 1 1 -6.556 1.950 -1.445 0.00 0.00 0 -ATOM 82 O 1 1 -3.207 2.625 -1.655 0.00 0.00 0 -ATOM 83 H 1 1 -3.420 2.552 -2.660 0.00 0.00 0 -ATOM 84 H 1 1 -3.931 2.161 -1.168 0.00 0.00 0 -ATOM 85 O 1 1 -3.244 5.366 -4.723 0.00 0.00 0 -ATOM 86 H 1 1 -3.457 4.437 -4.340 0.00 0.00 0 -ATOM 87 H 1 1 -4.169 5.719 -4.597 0.00 0.00 0 -ATOM 88 O 1 1 -5.429 6.690 -4.423 0.00 0.00 0 -ATOM 89 H 1 1 -5.578 7.621 -4.486 0.00 0.00 0 -ATOM 90 H 1 1 -5.381 6.734 -3.446 0.00 0.00 0 -ATOM 91 O 1 1 -3.378 5.274 -1.135 0.00 0.00 0 -ATOM 92 H 1 1 -3.223 4.356 -1.380 0.00 0.00 0 -ATOM 93 H 1 1 -2.482 5.553 -1.237 0.00 0.00 0 -ATOM 94 O 1 1 -5.285 6.906 -1.854 0.00 0.00 0 -ATOM 95 H 1 1 -4.774 7.667 -1.390 0.00 0.00 0 -ATOM 96 H 1 1 -4.614 6.176 -1.611 0.00 0.00 0 -ATOM 97 O 1 1 -1.782 1.347 -5.117 0.00 0.00 0 -ATOM 98 H 1 1 -1.454 0.500 -4.889 0.00 0.00 0 -ATOM 99 H 1 1 -1.539 1.266 -6.058 0.00 0.00 0 -ATOM 100 O 1 1 1.030 2.350 -4.759 0.00 0.00 0 -ATOM 101 H 1 1 0.095 2.167 -4.795 0.00 0.00 0 -ATOM 102 H 1 1 1.127 3.389 -4.796 0.00 0.00 0 -ATOM 103 O 1 1 -0.877 1.309 -1.198 0.00 0.00 0 -ATOM 104 H 1 1 -1.653 1.911 -1.471 0.00 0.00 0 -ATOM 105 H 1 1 -0.115 1.763 -1.563 0.00 0.00 0 -ATOM 106 O 1 1 1.586 2.460 -2.001 0.00 0.00 0 -ATOM 107 H 1 1 1.517 2.264 -2.946 0.00 0.00 0 -ATOM 108 H 1 1 1.398 3.449 -1.959 0.00 0.00 0 -ATOM 109 O 1 1 0.997 4.887 -4.570 0.00 0.00 0 -ATOM 110 H 1 1 0.214 5.508 -4.455 0.00 0.00 0 -ATOM 111 H 1 1 1.769 5.463 -4.296 0.00 0.00 0 -ATOM 112 O 1 1 -0.978 6.583 -4.409 0.00 0.00 0 -ATOM 113 H 1 1 -1.047 7.473 -4.759 0.00 0.00 0 -ATOM 114 H 1 1 -1.880 6.335 -4.631 0.00 0.00 0 -ATOM 115 O 1 1 1.302 4.981 -1.650 0.00 0.00 0 -ATOM 116 H 1 1 0.509 5.572 -1.707 0.00 0.00 0 -ATOM 117 H 1 1 1.380 4.849 -0.634 0.00 0.00 0 -ATOM 118 O 1 1 -0.988 6.472 -1.769 0.00 0.00 0 -ATOM 119 H 1 1 -0.904 7.346 -1.345 0.00 0.00 0 -ATOM 120 H 1 1 -1.090 6.772 -2.653 0.00 0.00 0 -ATOM 121 O 1 1 3.638 1.295 -4.865 0.00 0.00 0 -ATOM 122 H 1 1 3.728 0.368 -4.659 0.00 0.00 0 -ATOM 123 H 1 1 2.633 1.623 -4.636 0.00 0.00 0 -ATOM 124 O 1 1 5.688 2.876 -4.373 0.00 0.00 0 -ATOM 125 H 1 1 6.502 2.513 -4.736 0.00 0.00 0 -ATOM 126 H 1 1 5.023 2.187 -4.630 0.00 0.00 0 -ATOM 127 O 1 1 3.567 1.102 -1.273 0.00 0.00 0 -ATOM 128 H 1 1 2.784 1.806 -1.570 0.00 0.00 0 -ATOM 129 H 1 1 4.202 1.661 -1.596 0.00 0.00 0 -ATOM 130 O 1 1 5.406 2.844 -1.691 0.00 0.00 0 -ATOM 131 H 1 1 5.379 3.067 -2.644 0.00 0.00 0 -ATOM 132 H 1 1 5.539 3.760 -1.431 0.00 0.00 0 -ATOM 133 O 1 1 5.823 5.537 -5.140 0.00 0.00 0 -ATOM 134 H 1 1 6.716 5.795 -5.036 0.00 0.00 0 -ATOM 135 H 1 1 5.826 4.593 -4.985 0.00 0.00 0 -ATOM 136 O 1 1 3.367 6.450 -4.614 0.00 0.00 0 -ATOM 137 H 1 1 3.351 7.464 -4.804 0.00 0.00 0 -ATOM 138 H 1 1 4.315 6.069 -4.833 0.00 0.00 0 -ATOM 139 O 1 1 5.972 5.862 -1.096 0.00 0.00 0 -ATOM 140 H 1 1 6.778 6.341 -1.333 0.00 0.00 0 -ATOM 141 H 1 1 5.345 6.228 -1.679 0.00 0.00 0 -ATOM 142 O 1 1 3.428 6.610 -2.032 0.00 0.00 0 -ATOM 143 H 1 1 2.659 5.975 -1.978 0.00 0.00 0 -ATOM 144 H 1 1 3.538 6.511 -2.978 0.00 0.00 0 -ATOM 145 O 1 1 -5.801 -6.869 0.864 0.00 0.00 0 -ATOM 146 H 1 1 -6.577 -6.394 1.166 0.00 0.00 0 -ATOM 147 H 1 1 -5.967 -7.663 1.405 0.00 0.00 0 -ATOM 148 O 1 1 -3.725 -5.399 1.669 0.00 0.00 0 -ATOM 149 H 1 1 -4.473 -5.960 1.330 0.00 0.00 0 -ATOM 150 H 1 1 -2.941 -5.954 1.736 0.00 0.00 0 -ATOM 151 O 1 1 -5.749 -6.568 5.084 0.00 0.00 0 -ATOM 152 H 1 1 -5.600 -6.530 6.050 0.00 0.00 0 -ATOM 153 H 1 1 -6.560 -6.124 5.009 0.00 0.00 0 -ATOM 154 O 1 1 -3.531 -5.047 4.169 0.00 0.00 0 -ATOM 155 H 1 1 -3.547 -5.111 3.172 0.00 0.00 0 -ATOM 156 H 1 1 -4.437 -5.332 4.396 0.00 0.00 0 -ATOM 157 O 1 1 -3.461 -2.586 1.415 0.00 0.00 0 -ATOM 158 H 1 1 -3.574 -3.453 1.665 0.00 0.00 0 -ATOM 159 H 1 1 -2.530 -2.163 1.653 0.00 0.00 0 -ATOM 160 O 1 1 -5.816 -1.465 1.556 0.00 0.00 0 -ATOM 161 H 1 1 -4.916 -1.817 1.494 0.00 0.00 0 -ATOM 162 H 1 1 -5.639 -0.453 1.471 0.00 0.00 0 -ATOM 163 O 1 1 -3.459 -2.323 5.007 0.00 0.00 0 -ATOM 164 H 1 1 -3.310 -3.224 4.764 0.00 0.00 0 -ATOM 165 H 1 1 -2.600 -1.927 4.714 0.00 0.00 0 -ATOM 166 O 1 1 -5.744 -1.240 4.446 0.00 0.00 0 -ATOM 167 H 1 1 -5.785 -1.550 3.496 0.00 0.00 0 -ATOM 168 H 1 1 -4.893 -1.531 4.713 0.00 0.00 0 -ATOM 169 O 1 1 -1.497 -6.745 1.994 0.00 0.00 0 -ATOM 170 H 1 1 -0.649 -6.264 1.907 0.00 0.00 0 -ATOM 171 H 1 1 -1.159 -7.637 1.933 0.00 0.00 0 -ATOM 172 O 1 1 0.943 -5.510 1.790 0.00 0.00 0 -ATOM 173 H 1 1 1.188 -5.330 2.706 0.00 0.00 0 -ATOM 174 H 1 1 1.775 -5.896 1.415 0.00 0.00 0 -ATOM 175 O 1 1 -1.409 -6.125 5.081 0.00 0.00 0 -ATOM 176 H 1 1 -2.183 -5.656 4.764 0.00 0.00 0 -ATOM 177 H 1 1 -1.376 -6.789 4.402 0.00 0.00 0 -ATOM 178 O 1 1 1.127 -5.318 4.653 0.00 0.00 0 -ATOM 179 H 1 1 0.345 -5.580 5.136 0.00 0.00 0 -ATOM 180 H 1 1 1.034 -4.355 4.909 0.00 0.00 0 -ATOM 181 O 1 1 1.050 -2.980 1.242 0.00 0.00 0 -ATOM 182 H 1 1 1.020 -3.000 0.237 0.00 0.00 0 -ATOM 183 H 1 1 0.920 -3.893 1.576 0.00 0.00 0 -ATOM 184 O 1 1 -1.124 -1.686 1.981 0.00 0.00 0 -ATOM 185 H 1 1 -0.214 -2.152 1.677 0.00 0.00 0 -ATOM 186 H 1 1 -1.009 -0.753 1.554 0.00 0.00 0 -ATOM 187 O 1 1 1.035 -2.793 4.999 0.00 0.00 0 -ATOM 188 H 1 1 0.351 -2.174 4.873 0.00 0.00 0 -ATOM 189 H 1 1 1.802 -2.077 4.951 0.00 0.00 0 -ATOM 190 O 1 1 -1.098 -1.157 4.570 0.00 0.00 0 -ATOM 191 H 1 1 -1.089 -1.281 3.608 0.00 0.00 0 -ATOM 192 H 1 1 -1.208 -0.133 4.703 0.00 0.00 0 -ATOM 193 O 1 1 3.212 -6.548 1.445 0.00 0.00 0 -ATOM 194 H 1 1 4.080 -6.183 1.606 0.00 0.00 0 -ATOM 195 H 1 1 3.454 -7.492 1.618 0.00 0.00 0 -ATOM 196 O 1 1 5.760 -5.586 1.846 0.00 0.00 0 -ATOM 197 H 1 1 5.707 -5.440 2.835 0.00 0.00 0 -ATOM 198 H 1 1 5.587 -4.626 1.563 0.00 0.00 0 -ATOM 199 O 1 1 3.426 -6.221 4.974 0.00 0.00 0 -ATOM 200 H 1 1 2.448 -5.925 4.806 0.00 0.00 0 -ATOM 201 H 1 1 3.223 -7.207 4.842 0.00 0.00 0 -ATOM 202 O 1 1 5.542 -5.004 4.384 0.00 0.00 0 -ATOM 203 H 1 1 4.630 -5.387 4.674 0.00 0.00 0 -ATOM 204 H 1 1 5.412 -4.065 4.513 0.00 0.00 0 -ATOM 205 O 1 1 5.808 -2.974 1.403 0.00 0.00 0 -ATOM 206 H 1 1 6.703 -2.299 1.449 0.00 0.00 0 -ATOM 207 H 1 1 4.997 -2.428 1.541 0.00 0.00 0 -ATOM 208 O 1 1 3.227 -1.505 1.951 0.00 0.00 0 -ATOM 209 H 1 1 2.392 -1.925 1.645 0.00 0.00 0 -ATOM 210 H 1 1 3.182 -1.677 2.864 0.00 0.00 0 -ATOM 211 O 1 1 5.289 -2.194 4.884 0.00 0.00 0 -ATOM 212 H 1 1 5.475 -2.372 5.871 0.00 0.00 0 -ATOM 213 H 1 1 6.139 -1.763 4.707 0.00 0.00 0 -ATOM 214 O 1 1 2.960 -1.189 4.657 0.00 0.00 0 -ATOM 215 H 1 1 3.912 -1.434 4.660 0.00 0.00 0 -ATOM 216 H 1 1 2.986 -0.240 4.867 0.00 0.00 0 -ATOM 217 O 1 1 -5.537 1.246 1.208 0.00 0.00 0 -ATOM 218 H 1 1 -5.689 1.452 0.269 0.00 0.00 0 -ATOM 219 H 1 1 -6.366 1.721 1.522 0.00 0.00 0 -ATOM 220 O 1 1 -3.372 2.348 1.869 0.00 0.00 0 -ATOM 221 H 1 1 -4.282 1.908 1.641 0.00 0.00 0 -ATOM 222 H 1 1 -2.628 1.665 1.783 0.00 0.00 0 -ATOM 223 O 1 1 -5.720 1.348 4.785 0.00 0.00 0 -ATOM 224 H 1 1 -5.884 0.410 4.528 0.00 0.00 0 -ATOM 225 H 1 1 -6.639 1.885 4.675 0.00 0.00 0 -ATOM 226 O 1 1 -3.564 2.833 4.499 0.00 0.00 0 -ATOM 227 H 1 1 -3.592 2.640 3.576 0.00 0.00 0 -ATOM 228 H 1 1 -4.372 2.325 4.870 0.00 0.00 0 -ATOM 229 O 1 1 -3.582 4.950 1.588 0.00 0.00 0 -ATOM 230 H 1 1 -3.513 5.084 0.642 0.00 0.00 0 -ATOM 231 H 1 1 -3.442 4.016 1.677 0.00 0.00 0 -ATOM 232 O 1 1 -5.739 6.425 1.798 0.00 0.00 0 -ATOM 233 H 1 1 -4.983 5.841 1.679 0.00 0.00 0 -ATOM 234 H 1 1 -5.600 6.516 2.825 0.00 0.00 0 -ATOM 235 O 1 1 -3.141 5.198 5.255 0.00 0.00 0 -ATOM 236 H 1 1 -2.992 5.166 6.259 0.00 0.00 0 -ATOM 237 H 1 1 -3.179 4.311 5.022 0.00 0.00 0 -ATOM 238 O 1 1 -5.430 6.557 4.326 0.00 0.00 0 -ATOM 239 H 1 1 -5.323 7.612 4.439 0.00 0.00 0 -ATOM 240 H 1 1 -4.683 6.213 4.957 0.00 0.00 0 -ATOM 241 O 1 1 -1.267 0.776 1.372 0.00 0.00 0 -ATOM 242 H 1 1 -1.038 0.887 0.331 0.00 0.00 0 -ATOM 243 H 1 1 -0.556 1.598 1.503 0.00 0.00 0 -ATOM 244 O 1 1 0.867 2.260 1.708 0.00 0.00 0 -ATOM 245 H 1 1 1.177 2.483 2.629 0.00 0.00 0 -ATOM 246 H 1 1 1.760 1.752 1.495 0.00 0.00 0 -ATOM 247 O 1 1 -0.919 1.637 4.774 0.00 0.00 0 -ATOM 248 H 1 1 -1.641 2.340 4.727 0.00 0.00 0 -ATOM 249 H 1 1 -0.052 1.964 4.361 0.00 0.00 0 -ATOM 250 O 1 1 1.256 2.891 4.186 0.00 0.00 0 -ATOM 251 H 1 1 1.375 3.778 4.593 0.00 0.00 0 -ATOM 252 H 1 1 2.058 2.329 4.491 0.00 0.00 0 -ATOM 253 O 1 1 1.253 4.971 1.012 0.00 0.00 0 -ATOM 254 H 1 1 1.224 4.018 1.283 0.00 0.00 0 -ATOM 255 H 1 1 0.343 5.355 1.394 0.00 0.00 0 -ATOM 256 O 1 1 -1.161 6.007 1.919 0.00 0.00 0 -ATOM 257 H 1 1 -2.117 5.688 1.936 0.00 0.00 0 -ATOM 258 H 1 1 -1.058 6.284 2.801 0.00 0.00 0 -ATOM 259 O 1 1 1.455 5.268 5.229 0.00 0.00 0 -ATOM 260 H 1 1 1.630 5.368 6.260 0.00 0.00 0 -ATOM 261 H 1 1 2.089 5.907 5.037 0.00 0.00 0 -ATOM 262 O 1 1 -1.111 6.454 4.542 0.00 0.00 0 -ATOM 263 H 1 1 -1.907 6.007 4.873 0.00 0.00 0 -ATOM 264 H 1 1 -0.508 5.848 4.940 0.00 0.00 0 -ATOM 265 O 1 1 3.161 1.130 1.494 0.00 0.00 0 -ATOM 266 H 1 1 3.304 1.130 0.540 0.00 0.00 0 -ATOM 267 H 1 1 3.328 0.197 1.662 0.00 0.00 0 -ATOM 268 O 1 1 5.736 2.463 1.845 0.00 0.00 0 -ATOM 269 H 1 1 4.831 2.163 1.573 0.00 0.00 0 -ATOM 270 H 1 1 5.611 3.419 1.727 0.00 0.00 0 -ATOM 271 O 1 1 3.471 1.512 5.145 0.00 0.00 0 -ATOM 272 H 1 1 3.548 1.515 6.111 0.00 0.00 0 -ATOM 273 H 1 1 4.375 1.806 4.818 0.00 0.00 0 -ATOM 274 O 1 1 5.641 2.696 4.422 0.00 0.00 0 -ATOM 275 H 1 1 5.711 2.533 3.435 0.00 0.00 0 -ATOM 276 H 1 1 5.696 3.703 4.593 0.00 0.00 0 -ATOM 277 O 1 1 5.423 5.105 1.366 0.00 0.00 0 -ATOM 278 H 1 1 5.633 5.289 0.422 0.00 0.00 0 -ATOM 279 H 1 1 6.260 5.549 1.543 0.00 0.00 0 -ATOM 280 O 1 1 3.187 6.467 1.824 0.00 0.00 0 -ATOM 281 H 1 1 2.281 6.073 1.395 0.00 0.00 0 -ATOM 282 H 1 1 3.902 5.807 1.496 0.00 0.00 0 -ATOM 283 O 1 1 5.800 5.389 4.853 0.00 0.00 0 -ATOM 284 H 1 1 5.709 5.527 5.785 0.00 0.00 0 -ATOM 285 H 1 1 6.696 5.856 4.735 0.00 0.00 0 -ATOM 286 O 1 1 3.451 6.827 4.416 0.00 0.00 0 -ATOM 287 H 1 1 3.239 6.733 3.417 0.00 0.00 0 -ATOM 288 H 1 1 4.344 6.321 4.500 0.00 0.00 0 -END -TITLE Step: 320 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.599 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.520 -6.391 -4.997 0.00 0.00 0 -ATOM 2 H 1 1 -4.741 -5.823 -4.646 0.00 0.00 0 -ATOM 3 H 1 1 -6.424 -5.898 -4.694 0.00 0.00 0 -ATOM 4 O 1 1 -3.180 -4.827 -4.503 0.00 0.00 0 -ATOM 5 H 1 1 -3.081 -4.882 -3.537 0.00 0.00 0 -ATOM 6 H 1 1 -3.187 -3.839 -4.519 0.00 0.00 0 -ATOM 7 O 1 1 -5.322 -5.941 -1.584 0.00 0.00 0 -ATOM 8 H 1 1 -6.381 -5.824 -1.930 0.00 0.00 0 -ATOM 9 H 1 1 -5.577 -6.143 -0.680 0.00 0.00 0 -ATOM 10 O 1 1 -3.034 -5.200 -1.809 0.00 0.00 0 -ATOM 11 H 1 1 -4.002 -5.514 -1.597 0.00 0.00 0 -ATOM 12 H 1 1 -3.077 -4.233 -1.569 0.00 0.00 0 -ATOM 13 O 1 1 -3.375 -2.187 -4.942 0.00 0.00 0 -ATOM 14 H 1 1 -2.589 -1.611 -4.818 0.00 0.00 0 -ATOM 15 H 1 1 -3.386 -2.285 -5.908 0.00 0.00 0 -ATOM 16 O 1 1 -5.877 -1.485 -4.629 0.00 0.00 0 -ATOM 17 H 1 1 -4.882 -1.677 -4.714 0.00 0.00 0 -ATOM 18 H 1 1 -5.970 -1.292 -3.511 0.00 0.00 0 -ATOM 19 O 1 1 -3.308 -2.648 -1.198 0.00 0.00 0 -ATOM 20 H 1 1 -2.542 -2.124 -1.568 0.00 0.00 0 -ATOM 21 H 1 1 -3.418 -2.499 -0.216 0.00 0.00 0 -ATOM 22 O 1 1 -5.648 -1.227 -2.034 0.00 0.00 0 -ATOM 23 H 1 1 -4.789 -1.664 -1.784 0.00 0.00 0 -ATOM 24 H 1 1 -6.369 -1.882 -1.680 0.00 0.00 0 -ATOM 25 O 1 1 -1.273 -6.622 -5.037 0.00 0.00 0 -ATOM 26 H 1 1 -2.101 -6.119 -4.894 0.00 0.00 0 -ATOM 27 H 1 1 -1.350 -6.472 -6.098 0.00 0.00 0 -ATOM 28 O 1 1 0.935 -5.145 -4.582 0.00 0.00 0 -ATOM 29 H 1 1 0.058 -5.690 -4.795 0.00 0.00 0 -ATOM 30 H 1 1 0.950 -5.135 -3.570 0.00 0.00 0 -ATOM 31 O 1 1 -1.045 -6.657 -1.062 0.00 0.00 0 -ATOM 32 H 1 1 -1.756 -6.206 -1.564 0.00 0.00 0 -ATOM 33 H 1 1 -1.455 -6.464 -0.188 0.00 0.00 0 -ATOM 34 O 1 1 1.051 -5.261 -2.014 0.00 0.00 0 -ATOM 35 H 1 1 0.493 -5.934 -1.725 0.00 0.00 0 -ATOM 36 H 1 1 1.879 -5.542 -1.660 0.00 0.00 0 -ATOM 37 O 1 1 1.379 -2.598 -4.831 0.00 0.00 0 -ATOM 38 H 1 1 1.111 -3.529 -4.553 0.00 0.00 0 -ATOM 39 H 1 1 1.333 -2.817 -5.831 0.00 0.00 0 -ATOM 40 O 1 1 -1.057 -1.182 -4.524 0.00 0.00 0 -ATOM 41 H 1 1 -0.230 -1.701 -4.744 0.00 0.00 0 -ATOM 42 H 1 1 -1.040 -1.321 -3.512 0.00 0.00 0 -ATOM 43 O 1 1 1.154 -2.737 -1.316 0.00 0.00 0 -ATOM 44 H 1 1 1.169 -3.652 -1.618 0.00 0.00 0 -ATOM 45 H 1 1 2.094 -2.411 -1.568 0.00 0.00 0 -ATOM 46 O 1 1 -0.815 -1.325 -1.929 0.00 0.00 0 -ATOM 47 H 1 1 0.119 -1.861 -1.697 0.00 0.00 0 -ATOM 48 H 1 1 -0.647 -0.382 -1.587 0.00 0.00 0 -ATOM 49 O 1 1 3.366 -6.389 -5.011 0.00 0.00 0 -ATOM 50 H 1 1 2.566 -5.821 -4.738 0.00 0.00 0 -ATOM 51 H 1 1 3.464 -6.023 -5.923 0.00 0.00 0 -ATOM 52 O 1 1 5.729 -5.394 -4.390 0.00 0.00 0 -ATOM 53 H 1 1 4.819 -5.795 -4.623 0.00 0.00 0 -ATOM 54 H 1 1 5.687 -4.460 -4.719 0.00 0.00 0 -ATOM 55 O 1 1 3.409 -6.338 -1.451 0.00 0.00 0 -ATOM 56 H 1 1 3.391 -7.295 -1.801 0.00 0.00 0 -ATOM 57 H 1 1 3.244 -6.586 -0.517 0.00 0.00 0 -ATOM 58 O 1 1 5.787 -5.389 -1.864 0.00 0.00 0 -ATOM 59 H 1 1 5.715 -5.493 -2.873 0.00 0.00 0 -ATOM 60 H 1 1 4.879 -5.668 -1.572 0.00 0.00 0 -ATOM 61 O 1 1 5.590 -2.921 -5.079 0.00 0.00 0 -ATOM 62 H 1 1 6.381 -2.447 -4.869 0.00 0.00 0 -ATOM 63 H 1 1 4.991 -2.233 -4.934 0.00 0.00 0 -ATOM 64 O 1 1 3.540 -1.257 -4.300 0.00 0.00 0 -ATOM 65 H 1 1 2.811 -1.734 -4.675 0.00 0.00 0 -ATOM 66 H 1 1 3.450 -1.228 -3.283 0.00 0.00 0 -ATOM 67 O 1 1 5.981 -2.832 -1.292 0.00 0.00 0 -ATOM 68 H 1 1 5.910 -3.726 -1.683 0.00 0.00 0 -ATOM 69 H 1 1 6.046 -3.041 -0.336 0.00 0.00 0 -ATOM 70 O 1 1 3.455 -1.484 -1.730 0.00 0.00 0 -ATOM 71 H 1 1 4.426 -1.704 -1.634 0.00 0.00 0 -ATOM 72 H 1 1 3.556 -0.595 -1.314 0.00 0.00 0 -ATOM 73 O 1 1 -5.892 1.369 -5.208 0.00 0.00 0 -ATOM 74 H 1 1 -5.747 0.469 -4.964 0.00 0.00 0 -ATOM 75 H 1 1 -5.778 1.353 -6.239 0.00 0.00 0 -ATOM 76 O 1 1 -3.716 2.835 -4.388 0.00 0.00 0 -ATOM 77 H 1 1 -4.578 2.346 -4.673 0.00 0.00 0 -ATOM 78 H 1 1 -2.966 2.288 -4.751 0.00 0.00 0 -ATOM 79 O 1 1 -5.721 1.492 -1.323 0.00 0.00 0 -ATOM 80 H 1 1 -5.807 0.719 -1.866 0.00 0.00 0 -ATOM 81 H 1 1 -6.582 1.950 -1.461 0.00 0.00 0 -ATOM 82 O 1 1 -3.201 2.642 -1.652 0.00 0.00 0 -ATOM 83 H 1 1 -3.394 2.544 -2.576 0.00 0.00 0 -ATOM 84 H 1 1 -3.904 2.168 -1.157 0.00 0.00 0 -ATOM 85 O 1 1 -3.235 5.358 -4.696 0.00 0.00 0 -ATOM 86 H 1 1 -3.370 4.386 -4.319 0.00 0.00 0 -ATOM 87 H 1 1 -4.203 5.841 -4.592 0.00 0.00 0 -ATOM 88 O 1 1 -5.409 6.667 -4.428 0.00 0.00 0 -ATOM 89 H 1 1 -5.593 7.720 -4.561 0.00 0.00 0 -ATOM 90 H 1 1 -5.322 6.768 -3.376 0.00 0.00 0 -ATOM 91 O 1 1 -3.379 5.279 -1.117 0.00 0.00 0 -ATOM 92 H 1 1 -3.195 4.320 -1.318 0.00 0.00 0 -ATOM 93 H 1 1 -2.409 5.641 -1.233 0.00 0.00 0 -ATOM 94 O 1 1 -5.261 6.910 -1.853 0.00 0.00 0 -ATOM 95 H 1 1 -4.877 7.648 -1.498 0.00 0.00 0 -ATOM 96 H 1 1 -4.634 6.221 -1.635 0.00 0.00 0 -ATOM 97 O 1 1 -1.779 1.354 -5.115 0.00 0.00 0 -ATOM 98 H 1 1 -1.482 0.423 -4.933 0.00 0.00 0 -ATOM 99 H 1 1 -1.623 1.293 -6.019 0.00 0.00 0 -ATOM 100 O 1 1 1.032 2.366 -4.731 0.00 0.00 0 -ATOM 101 H 1 1 0.114 2.200 -4.847 0.00 0.00 0 -ATOM 102 H 1 1 1.116 3.380 -4.823 0.00 0.00 0 -ATOM 103 O 1 1 -0.859 1.283 -1.214 0.00 0.00 0 -ATOM 104 H 1 1 -1.626 1.866 -1.456 0.00 0.00 0 -ATOM 105 H 1 1 -0.097 1.703 -1.648 0.00 0.00 0 -ATOM 106 O 1 1 1.601 2.429 -1.997 0.00 0.00 0 -ATOM 107 H 1 1 1.566 2.234 -2.956 0.00 0.00 0 -ATOM 108 H 1 1 1.445 3.401 -1.899 0.00 0.00 0 -ATOM 109 O 1 1 0.997 4.878 -4.555 0.00 0.00 0 -ATOM 110 H 1 1 0.246 5.428 -4.422 0.00 0.00 0 -ATOM 111 H 1 1 1.751 5.431 -4.288 0.00 0.00 0 -ATOM 112 O 1 1 -0.984 6.583 -4.394 0.00 0.00 0 -ATOM 113 H 1 1 -1.073 7.511 -4.715 0.00 0.00 0 -ATOM 114 H 1 1 -1.944 6.297 -4.573 0.00 0.00 0 -ATOM 115 O 1 1 1.313 4.985 -1.644 0.00 0.00 0 -ATOM 116 H 1 1 0.526 5.586 -1.706 0.00 0.00 0 -ATOM 117 H 1 1 1.347 4.869 -0.596 0.00 0.00 0 -ATOM 118 O 1 1 -0.984 6.459 -1.764 0.00 0.00 0 -ATOM 119 H 1 1 -0.902 7.455 -1.312 0.00 0.00 0 -ATOM 120 H 1 1 -1.024 6.713 -2.720 0.00 0.00 0 -ATOM 121 O 1 1 3.649 1.307 -4.856 0.00 0.00 0 -ATOM 122 H 1 1 3.657 0.338 -4.643 0.00 0.00 0 -ATOM 123 H 1 1 2.665 1.647 -4.650 0.00 0.00 0 -ATOM 124 O 1 1 5.679 2.895 -4.359 0.00 0.00 0 -ATOM 125 H 1 1 6.497 2.402 -4.745 0.00 0.00 0 -ATOM 126 H 1 1 4.960 2.265 -4.649 0.00 0.00 0 -ATOM 127 O 1 1 3.553 1.094 -1.272 0.00 0.00 0 -ATOM 128 H 1 1 2.710 1.715 -1.582 0.00 0.00 0 -ATOM 129 H 1 1 4.214 1.720 -1.638 0.00 0.00 0 -ATOM 130 O 1 1 5.396 2.855 -1.694 0.00 0.00 0 -ATOM 131 H 1 1 5.391 3.030 -2.643 0.00 0.00 0 -ATOM 132 H 1 1 5.528 3.795 -1.394 0.00 0.00 0 -ATOM 133 O 1 1 5.792 5.535 -5.130 0.00 0.00 0 -ATOM 134 H 1 1 6.737 5.817 -5.031 0.00 0.00 0 -ATOM 135 H 1 1 5.885 4.576 -5.042 0.00 0.00 0 -ATOM 136 O 1 1 3.368 6.456 -4.601 0.00 0.00 0 -ATOM 137 H 1 1 3.321 7.469 -4.790 0.00 0.00 0 -ATOM 138 H 1 1 4.255 6.111 -4.763 0.00 0.00 0 -ATOM 139 O 1 1 5.981 5.842 -1.099 0.00 0.00 0 -ATOM 140 H 1 1 6.757 6.353 -1.296 0.00 0.00 0 -ATOM 141 H 1 1 5.292 6.246 -1.724 0.00 0.00 0 -ATOM 142 O 1 1 3.414 6.598 -2.056 0.00 0.00 0 -ATOM 143 H 1 1 2.700 5.922 -1.966 0.00 0.00 0 -ATOM 144 H 1 1 3.554 6.467 -2.981 0.00 0.00 0 -ATOM 145 O 1 1 -5.785 -6.870 0.866 0.00 0.00 0 -ATOM 146 H 1 1 -6.570 -6.356 1.187 0.00 0.00 0 -ATOM 147 H 1 1 -5.945 -7.645 1.369 0.00 0.00 0 -ATOM 148 O 1 1 -3.731 -5.410 1.657 0.00 0.00 0 -ATOM 149 H 1 1 -4.443 -5.976 1.243 0.00 0.00 0 -ATOM 150 H 1 1 -2.951 -6.048 1.616 0.00 0.00 0 -ATOM 151 O 1 1 -5.741 -6.555 5.048 0.00 0.00 0 -ATOM 152 H 1 1 -5.656 -6.419 6.096 0.00 0.00 0 -ATOM 153 H 1 1 -6.612 -6.066 4.980 0.00 0.00 0 -ATOM 154 O 1 1 -3.528 -5.055 4.175 0.00 0.00 0 -ATOM 155 H 1 1 -3.485 -5.187 3.138 0.00 0.00 0 -ATOM 156 H 1 1 -4.446 -5.366 4.345 0.00 0.00 0 -ATOM 157 O 1 1 -3.470 -2.578 1.415 0.00 0.00 0 -ATOM 158 H 1 1 -3.489 -3.552 1.710 0.00 0.00 0 -ATOM 159 H 1 1 -2.599 -2.126 1.689 0.00 0.00 0 -ATOM 160 O 1 1 -5.831 -1.463 1.556 0.00 0.00 0 -ATOM 161 H 1 1 -4.917 -1.824 1.469 0.00 0.00 0 -ATOM 162 H 1 1 -5.669 -0.477 1.400 0.00 0.00 0 -ATOM 163 O 1 1 -3.437 -2.319 5.012 0.00 0.00 0 -ATOM 164 H 1 1 -3.353 -3.259 4.675 0.00 0.00 0 -ATOM 165 H 1 1 -2.593 -1.879 4.659 0.00 0.00 0 -ATOM 166 O 1 1 -5.754 -1.256 4.450 0.00 0.00 0 -ATOM 167 H 1 1 -5.748 -1.533 3.530 0.00 0.00 0 -ATOM 168 H 1 1 -4.771 -1.547 4.674 0.00 0.00 0 -ATOM 169 O 1 1 -1.478 -6.731 1.983 0.00 0.00 0 -ATOM 170 H 1 1 -0.645 -6.212 1.887 0.00 0.00 0 -ATOM 171 H 1 1 -1.167 -7.625 2.000 0.00 0.00 0 -ATOM 172 O 1 1 0.931 -5.520 1.790 0.00 0.00 0 -ATOM 173 H 1 1 1.170 -5.371 2.787 0.00 0.00 0 -ATOM 174 H 1 1 1.791 -5.888 1.385 0.00 0.00 0 -ATOM 175 O 1 1 -1.406 -6.128 5.080 0.00 0.00 0 -ATOM 176 H 1 1 -2.227 -5.693 4.690 0.00 0.00 0 -ATOM 177 H 1 1 -1.348 -6.718 4.273 0.00 0.00 0 -ATOM 178 O 1 1 1.133 -5.331 4.644 0.00 0.00 0 -ATOM 179 H 1 1 0.302 -5.542 5.101 0.00 0.00 0 -ATOM 180 H 1 1 0.973 -4.383 4.873 0.00 0.00 0 -ATOM 181 O 1 1 1.045 -2.957 1.255 0.00 0.00 0 -ATOM 182 H 1 1 1.000 -3.043 0.193 0.00 0.00 0 -ATOM 183 H 1 1 0.980 -3.994 1.528 0.00 0.00 0 -ATOM 184 O 1 1 -1.124 -1.680 1.967 0.00 0.00 0 -ATOM 185 H 1 1 -0.390 -2.183 1.627 0.00 0.00 0 -ATOM 186 H 1 1 -0.987 -0.831 1.581 0.00 0.00 0 -ATOM 187 O 1 1 1.036 -2.781 4.989 0.00 0.00 0 -ATOM 188 H 1 1 0.292 -2.200 4.816 0.00 0.00 0 -ATOM 189 H 1 1 1.852 -2.138 4.914 0.00 0.00 0 -ATOM 190 O 1 1 -1.116 -1.179 4.580 0.00 0.00 0 -ATOM 191 H 1 1 -1.125 -1.294 3.506 0.00 0.00 0 -ATOM 192 H 1 1 -1.301 -0.121 4.679 0.00 0.00 0 -ATOM 193 O 1 1 3.205 -6.554 1.445 0.00 0.00 0 -ATOM 194 H 1 1 4.143 -6.201 1.739 0.00 0.00 0 -ATOM 195 H 1 1 3.399 -7.448 1.664 0.00 0.00 0 -ATOM 196 O 1 1 5.769 -5.590 1.847 0.00 0.00 0 -ATOM 197 H 1 1 5.697 -5.359 2.805 0.00 0.00 0 -ATOM 198 H 1 1 5.616 -4.601 1.593 0.00 0.00 0 -ATOM 199 O 1 1 3.413 -6.236 4.964 0.00 0.00 0 -ATOM 200 H 1 1 2.502 -5.877 4.727 0.00 0.00 0 -ATOM 201 H 1 1 3.249 -7.179 4.802 0.00 0.00 0 -ATOM 202 O 1 1 5.557 -4.994 4.381 0.00 0.00 0 -ATOM 203 H 1 1 4.608 -5.353 4.663 0.00 0.00 0 -ATOM 204 H 1 1 5.397 -4.093 4.585 0.00 0.00 0 -ATOM 205 O 1 1 5.816 -2.966 1.415 0.00 0.00 0 -ATOM 206 H 1 1 6.629 -2.291 1.465 0.00 0.00 0 -ATOM 207 H 1 1 5.057 -2.357 1.501 0.00 0.00 0 -ATOM 208 O 1 1 3.224 -1.475 1.959 0.00 0.00 0 -ATOM 209 H 1 1 2.438 -1.977 1.571 0.00 0.00 0 -ATOM 210 H 1 1 3.135 -1.648 2.912 0.00 0.00 0 -ATOM 211 O 1 1 5.277 -2.198 4.859 0.00 0.00 0 -ATOM 212 H 1 1 5.444 -2.342 5.775 0.00 0.00 0 -ATOM 213 H 1 1 6.165 -1.768 4.649 0.00 0.00 0 -ATOM 214 O 1 1 2.962 -1.187 4.649 0.00 0.00 0 -ATOM 215 H 1 1 3.987 -1.415 4.670 0.00 0.00 0 -ATOM 216 H 1 1 2.925 -0.211 4.857 0.00 0.00 0 -ATOM 217 O 1 1 -5.544 1.248 1.216 0.00 0.00 0 -ATOM 218 H 1 1 -5.661 1.475 0.270 0.00 0.00 0 -ATOM 219 H 1 1 -6.320 1.691 1.554 0.00 0.00 0 -ATOM 220 O 1 1 -3.367 2.351 1.863 0.00 0.00 0 -ATOM 221 H 1 1 -4.231 1.919 1.634 0.00 0.00 0 -ATOM 222 H 1 1 -2.640 1.719 1.748 0.00 0.00 0 -ATOM 223 O 1 1 -5.720 1.340 4.765 0.00 0.00 0 -ATOM 224 H 1 1 -5.902 0.406 4.535 0.00 0.00 0 -ATOM 225 H 1 1 -6.590 1.841 4.659 0.00 0.00 0 -ATOM 226 O 1 1 -3.584 2.852 4.498 0.00 0.00 0 -ATOM 227 H 1 1 -3.597 2.531 3.579 0.00 0.00 0 -ATOM 228 H 1 1 -4.271 2.347 4.822 0.00 0.00 0 -ATOM 229 O 1 1 -3.588 4.945 1.596 0.00 0.00 0 -ATOM 230 H 1 1 -3.432 5.088 0.642 0.00 0.00 0 -ATOM 231 H 1 1 -3.421 3.955 1.689 0.00 0.00 0 -ATOM 232 O 1 1 -5.756 6.404 1.813 0.00 0.00 0 -ATOM 233 H 1 1 -4.946 5.880 1.697 0.00 0.00 0 -ATOM 234 H 1 1 -5.524 6.449 2.805 0.00 0.00 0 -ATOM 235 O 1 1 -3.133 5.207 5.237 0.00 0.00 0 -ATOM 236 H 1 1 -2.924 5.106 6.191 0.00 0.00 0 -ATOM 237 H 1 1 -3.159 4.200 4.944 0.00 0.00 0 -ATOM 238 O 1 1 -5.419 6.540 4.318 0.00 0.00 0 -ATOM 239 H 1 1 -5.341 7.602 4.531 0.00 0.00 0 -ATOM 240 H 1 1 -4.746 6.279 4.933 0.00 0.00 0 -ATOM 241 O 1 1 -1.263 0.781 1.370 0.00 0.00 0 -ATOM 242 H 1 1 -1.134 0.882 0.414 0.00 0.00 0 -ATOM 243 H 1 1 -0.573 1.534 1.571 0.00 0.00 0 -ATOM 244 O 1 1 0.864 2.272 1.690 0.00 0.00 0 -ATOM 245 H 1 1 1.211 2.425 2.667 0.00 0.00 0 -ATOM 246 H 1 1 1.680 1.774 1.526 0.00 0.00 0 -ATOM 247 O 1 1 -0.942 1.648 4.750 0.00 0.00 0 -ATOM 248 H 1 1 -1.593 2.364 4.713 0.00 0.00 0 -ATOM 249 H 1 1 -0.076 2.072 4.419 0.00 0.00 0 -ATOM 250 O 1 1 1.227 2.886 4.184 0.00 0.00 0 -ATOM 251 H 1 1 1.362 3.790 4.586 0.00 0.00 0 -ATOM 252 H 1 1 2.060 2.398 4.470 0.00 0.00 0 -ATOM 253 O 1 1 1.248 4.973 1.016 0.00 0.00 0 -ATOM 254 H 1 1 1.215 4.033 1.297 0.00 0.00 0 -ATOM 255 H 1 1 0.302 5.286 1.373 0.00 0.00 0 -ATOM 256 O 1 1 -1.166 6.009 1.914 0.00 0.00 0 -ATOM 257 H 1 1 -2.116 5.681 1.962 0.00 0.00 0 -ATOM 258 H 1 1 -1.031 6.360 2.836 0.00 0.00 0 -ATOM 259 O 1 1 1.455 5.276 5.232 0.00 0.00 0 -ATOM 260 H 1 1 1.690 5.293 6.153 0.00 0.00 0 -ATOM 261 H 1 1 2.086 5.959 4.953 0.00 0.00 0 -ATOM 262 O 1 1 -1.113 6.458 4.541 0.00 0.00 0 -ATOM 263 H 1 1 -1.976 6.049 4.853 0.00 0.00 0 -ATOM 264 H 1 1 -0.431 5.800 4.876 0.00 0.00 0 -ATOM 265 O 1 1 3.153 1.140 1.495 0.00 0.00 0 -ATOM 266 H 1 1 3.312 1.162 0.503 0.00 0.00 0 -ATOM 267 H 1 1 3.364 0.232 1.629 0.00 0.00 0 -ATOM 268 O 1 1 5.748 2.446 1.872 0.00 0.00 0 -ATOM 269 H 1 1 4.900 2.125 1.597 0.00 0.00 0 -ATOM 270 H 1 1 5.609 3.384 1.621 0.00 0.00 0 -ATOM 271 O 1 1 3.472 1.487 5.115 0.00 0.00 0 -ATOM 272 H 1 1 3.545 1.477 6.072 0.00 0.00 0 -ATOM 273 H 1 1 4.362 1.828 4.866 0.00 0.00 0 -ATOM 274 O 1 1 5.663 2.710 4.431 0.00 0.00 0 -ATOM 275 H 1 1 5.647 2.609 3.366 0.00 0.00 0 -ATOM 276 H 1 1 5.742 3.701 4.560 0.00 0.00 0 -ATOM 277 O 1 1 5.449 5.103 1.344 0.00 0.00 0 -ATOM 278 H 1 1 5.600 5.301 0.375 0.00 0.00 0 -ATOM 279 H 1 1 6.306 5.538 1.577 0.00 0.00 0 -ATOM 280 O 1 1 3.179 6.462 1.795 0.00 0.00 0 -ATOM 281 H 1 1 2.366 6.122 1.356 0.00 0.00 0 -ATOM 282 H 1 1 3.846 5.921 1.563 0.00 0.00 0 -ATOM 283 O 1 1 5.783 5.405 4.834 0.00 0.00 0 -ATOM 284 H 1 1 5.733 5.554 5.799 0.00 0.00 0 -ATOM 285 H 1 1 6.643 5.898 4.689 0.00 0.00 0 -ATOM 286 O 1 1 3.444 6.803 4.408 0.00 0.00 0 -ATOM 287 H 1 1 3.196 6.752 3.372 0.00 0.00 0 -ATOM 288 H 1 1 4.265 6.340 4.494 0.00 0.00 0 -END -TITLE Step: 330 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.569 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.515 -6.395 -4.990 0.00 0.00 0 -ATOM 2 H 1 1 -4.733 -5.900 -4.627 0.00 0.00 0 -ATOM 3 H 1 1 -6.420 -5.945 -4.696 0.00 0.00 0 -ATOM 4 O 1 1 -3.173 -4.827 -4.499 0.00 0.00 0 -ATOM 5 H 1 1 -3.127 -4.836 -3.553 0.00 0.00 0 -ATOM 6 H 1 1 -3.219 -3.838 -4.527 0.00 0.00 0 -ATOM 7 O 1 1 -5.334 -5.944 -1.569 0.00 0.00 0 -ATOM 8 H 1 1 -6.262 -5.831 -1.900 0.00 0.00 0 -ATOM 9 H 1 1 -5.646 -6.124 -0.668 0.00 0.00 0 -ATOM 10 O 1 1 -3.024 -5.198 -1.820 0.00 0.00 0 -ATOM 11 H 1 1 -4.050 -5.480 -1.641 0.00 0.00 0 -ATOM 12 H 1 1 -3.137 -4.241 -1.594 0.00 0.00 0 -ATOM 13 O 1 1 -3.374 -2.191 -4.935 0.00 0.00 0 -ATOM 14 H 1 1 -2.542 -1.626 -4.804 0.00 0.00 0 -ATOM 15 H 1 1 -3.408 -2.258 -5.894 0.00 0.00 0 -ATOM 16 O 1 1 -5.885 -1.454 -4.618 0.00 0.00 0 -ATOM 17 H 1 1 -4.941 -1.659 -4.731 0.00 0.00 0 -ATOM 18 H 1 1 -6.018 -1.282 -3.587 0.00 0.00 0 -ATOM 19 O 1 1 -3.313 -2.632 -1.189 0.00 0.00 0 -ATOM 20 H 1 1 -2.567 -2.135 -1.540 0.00 0.00 0 -ATOM 21 H 1 1 -3.359 -2.534 -0.217 0.00 0.00 0 -ATOM 22 O 1 1 -5.664 -1.205 -2.035 0.00 0.00 0 -ATOM 23 H 1 1 -4.813 -1.689 -1.776 0.00 0.00 0 -ATOM 24 H 1 1 -6.370 -1.899 -1.720 0.00 0.00 0 -ATOM 25 O 1 1 -1.275 -6.633 -5.025 0.00 0.00 0 -ATOM 26 H 1 1 -2.108 -6.167 -4.869 0.00 0.00 0 -ATOM 27 H 1 1 -1.314 -6.445 -6.082 0.00 0.00 0 -ATOM 28 O 1 1 0.924 -5.126 -4.556 0.00 0.00 0 -ATOM 29 H 1 1 0.110 -5.693 -4.764 0.00 0.00 0 -ATOM 30 H 1 1 0.904 -5.229 -3.590 0.00 0.00 0 -ATOM 31 O 1 1 -1.057 -6.667 -1.046 0.00 0.00 0 -ATOM 32 H 1 1 -1.716 -6.129 -1.546 0.00 0.00 0 -ATOM 33 H 1 1 -1.388 -6.481 -0.228 0.00 0.00 0 -ATOM 34 O 1 1 1.059 -5.252 -2.012 0.00 0.00 0 -ATOM 35 H 1 1 0.389 -5.934 -1.742 0.00 0.00 0 -ATOM 36 H 1 1 1.852 -5.505 -1.635 0.00 0.00 0 -ATOM 37 O 1 1 1.356 -2.621 -4.839 0.00 0.00 0 -ATOM 38 H 1 1 1.111 -3.579 -4.584 0.00 0.00 0 -ATOM 39 H 1 1 1.305 -2.824 -5.785 0.00 0.00 0 -ATOM 40 O 1 1 -1.050 -1.173 -4.496 0.00 0.00 0 -ATOM 41 H 1 1 -0.268 -1.676 -4.732 0.00 0.00 0 -ATOM 42 H 1 1 -1.037 -1.378 -3.496 0.00 0.00 0 -ATOM 43 O 1 1 1.169 -2.722 -1.319 0.00 0.00 0 -ATOM 44 H 1 1 1.153 -3.667 -1.689 0.00 0.00 0 -ATOM 45 H 1 1 2.055 -2.358 -1.608 0.00 0.00 0 -ATOM 46 O 1 1 -0.806 -1.326 -1.923 0.00 0.00 0 -ATOM 47 H 1 1 -0.045 -1.926 -1.683 0.00 0.00 0 -ATOM 48 H 1 1 -0.693 -0.449 -1.593 0.00 0.00 0 -ATOM 49 O 1 1 3.372 -6.372 -4.993 0.00 0.00 0 -ATOM 50 H 1 1 2.629 -5.810 -4.764 0.00 0.00 0 -ATOM 51 H 1 1 3.477 -6.037 -5.922 0.00 0.00 0 -ATOM 52 O 1 1 5.741 -5.414 -4.374 0.00 0.00 0 -ATOM 53 H 1 1 4.900 -5.734 -4.566 0.00 0.00 0 -ATOM 54 H 1 1 5.693 -4.435 -4.606 0.00 0.00 0 -ATOM 55 O 1 1 3.430 -6.361 -1.432 0.00 0.00 0 -ATOM 56 H 1 1 3.438 -7.246 -1.762 0.00 0.00 0 -ATOM 57 H 1 1 3.273 -6.555 -0.532 0.00 0.00 0 -ATOM 58 O 1 1 5.790 -5.391 -1.864 0.00 0.00 0 -ATOM 59 H 1 1 5.727 -5.504 -2.934 0.00 0.00 0 -ATOM 60 H 1 1 4.851 -5.695 -1.666 0.00 0.00 0 -ATOM 61 O 1 1 5.584 -2.911 -5.084 0.00 0.00 0 -ATOM 62 H 1 1 6.445 -2.391 -4.840 0.00 0.00 0 -ATOM 63 H 1 1 4.984 -2.178 -4.950 0.00 0.00 0 -ATOM 64 O 1 1 3.552 -1.254 -4.272 0.00 0.00 0 -ATOM 65 H 1 1 2.764 -1.645 -4.672 0.00 0.00 0 -ATOM 66 H 1 1 3.389 -1.237 -3.243 0.00 0.00 0 -ATOM 67 O 1 1 6.002 -2.831 -1.301 0.00 0.00 0 -ATOM 68 H 1 1 5.912 -3.842 -1.590 0.00 0.00 0 -ATOM 69 H 1 1 5.959 -2.976 -0.309 0.00 0.00 0 -ATOM 70 O 1 1 3.461 -1.498 -1.736 0.00 0.00 0 -ATOM 71 H 1 1 4.323 -1.690 -1.672 0.00 0.00 0 -ATOM 72 H 1 1 3.597 -0.548 -1.369 0.00 0.00 0 -ATOM 73 O 1 1 -5.879 1.357 -5.190 0.00 0.00 0 -ATOM 74 H 1 1 -5.747 0.403 -4.969 0.00 0.00 0 -ATOM 75 H 1 1 -5.811 1.275 -6.231 0.00 0.00 0 -ATOM 76 O 1 1 -3.725 2.844 -4.351 0.00 0.00 0 -ATOM 77 H 1 1 -4.515 2.441 -4.689 0.00 0.00 0 -ATOM 78 H 1 1 -2.987 2.341 -4.761 0.00 0.00 0 -ATOM 79 O 1 1 -5.732 1.495 -1.311 0.00 0.00 0 -ATOM 80 H 1 1 -5.812 0.730 -1.902 0.00 0.00 0 -ATOM 81 H 1 1 -6.600 1.934 -1.481 0.00 0.00 0 -ATOM 82 O 1 1 -3.192 2.660 -1.642 0.00 0.00 0 -ATOM 83 H 1 1 -3.402 2.527 -2.546 0.00 0.00 0 -ATOM 84 H 1 1 -3.897 2.192 -1.216 0.00 0.00 0 -ATOM 85 O 1 1 -3.231 5.349 -4.662 0.00 0.00 0 -ATOM 86 H 1 1 -3.304 4.412 -4.358 0.00 0.00 0 -ATOM 87 H 1 1 -4.143 5.913 -4.594 0.00 0.00 0 -ATOM 88 O 1 1 -5.391 6.652 -4.427 0.00 0.00 0 -ATOM 89 H 1 1 -5.563 7.705 -4.659 0.00 0.00 0 -ATOM 90 H 1 1 -5.291 6.786 -3.397 0.00 0.00 0 -ATOM 91 O 1 1 -3.372 5.281 -1.098 0.00 0.00 0 -ATOM 92 H 1 1 -3.187 4.296 -1.272 0.00 0.00 0 -ATOM 93 H 1 1 -2.415 5.711 -1.254 0.00 0.00 0 -ATOM 94 O 1 1 -5.244 6.906 -1.859 0.00 0.00 0 -ATOM 95 H 1 1 -4.930 7.748 -1.545 0.00 0.00 0 -ATOM 96 H 1 1 -4.579 6.223 -1.607 0.00 0.00 0 -ATOM 97 O 1 1 -1.776 1.356 -5.106 0.00 0.00 0 -ATOM 98 H 1 1 -1.517 0.360 -4.942 0.00 0.00 0 -ATOM 99 H 1 1 -1.682 1.338 -6.089 0.00 0.00 0 -ATOM 100 O 1 1 1.043 2.380 -4.697 0.00 0.00 0 -ATOM 101 H 1 1 0.074 2.254 -4.905 0.00 0.00 0 -ATOM 102 H 1 1 1.061 3.365 -4.811 0.00 0.00 0 -ATOM 103 O 1 1 -0.843 1.257 -1.230 0.00 0.00 0 -ATOM 104 H 1 1 -1.586 1.808 -1.430 0.00 0.00 0 -ATOM 105 H 1 1 -0.082 1.659 -1.714 0.00 0.00 0 -ATOM 106 O 1 1 1.615 2.396 -1.996 0.00 0.00 0 -ATOM 107 H 1 1 1.584 2.254 -2.966 0.00 0.00 0 -ATOM 108 H 1 1 1.496 3.385 -1.876 0.00 0.00 0 -ATOM 109 O 1 1 1.005 4.868 -4.539 0.00 0.00 0 -ATOM 110 H 1 1 0.205 5.435 -4.380 0.00 0.00 0 -ATOM 111 H 1 1 1.716 5.410 -4.278 0.00 0.00 0 -ATOM 112 O 1 1 -0.992 6.582 -4.377 0.00 0.00 0 -ATOM 113 H 1 1 -1.090 7.565 -4.679 0.00 0.00 0 -ATOM 114 H 1 1 -1.953 6.235 -4.511 0.00 0.00 0 -ATOM 115 O 1 1 1.325 4.989 -1.630 0.00 0.00 0 -ATOM 116 H 1 1 0.547 5.573 -1.699 0.00 0.00 0 -ATOM 117 H 1 1 1.300 4.929 -0.644 0.00 0.00 0 -ATOM 118 O 1 1 -0.977 6.457 -1.751 0.00 0.00 0 -ATOM 119 H 1 1 -0.925 7.436 -1.359 0.00 0.00 0 -ATOM 120 H 1 1 -0.954 6.631 -2.779 0.00 0.00 0 -ATOM 121 O 1 1 3.651 1.321 -4.843 0.00 0.00 0 -ATOM 122 H 1 1 3.562 0.300 -4.615 0.00 0.00 0 -ATOM 123 H 1 1 2.797 1.611 -4.709 0.00 0.00 0 -ATOM 124 O 1 1 5.674 2.912 -4.345 0.00 0.00 0 -ATOM 125 H 1 1 6.436 2.302 -4.715 0.00 0.00 0 -ATOM 126 H 1 1 4.911 2.355 -4.651 0.00 0.00 0 -ATOM 127 O 1 1 3.532 1.087 -1.271 0.00 0.00 0 -ATOM 128 H 1 1 2.687 1.548 -1.547 0.00 0.00 0 -ATOM 129 H 1 1 4.266 1.793 -1.651 0.00 0.00 0 -ATOM 130 O 1 1 5.386 2.873 -1.692 0.00 0.00 0 -ATOM 131 H 1 1 5.425 2.982 -2.687 0.00 0.00 0 -ATOM 132 H 1 1 5.509 3.775 -1.369 0.00 0.00 0 -ATOM 133 O 1 1 5.764 5.533 -5.121 0.00 0.00 0 -ATOM 134 H 1 1 6.742 5.851 -4.986 0.00 0.00 0 -ATOM 135 H 1 1 5.924 4.545 -5.062 0.00 0.00 0 -ATOM 136 O 1 1 3.362 6.467 -4.583 0.00 0.00 0 -ATOM 137 H 1 1 3.330 7.398 -4.775 0.00 0.00 0 -ATOM 138 H 1 1 4.262 6.176 -4.741 0.00 0.00 0 -ATOM 139 O 1 1 5.980 5.820 -1.105 0.00 0.00 0 -ATOM 140 H 1 1 6.790 6.386 -1.282 0.00 0.00 0 -ATOM 141 H 1 1 5.288 6.239 -1.684 0.00 0.00 0 -ATOM 142 O 1 1 3.404 6.585 -2.069 0.00 0.00 0 -ATOM 143 H 1 1 2.740 5.894 -1.928 0.00 0.00 0 -ATOM 144 H 1 1 3.540 6.428 -3.069 0.00 0.00 0 -ATOM 145 O 1 1 -5.763 -6.859 0.862 0.00 0.00 0 -ATOM 146 H 1 1 -6.593 -6.322 1.218 0.00 0.00 0 -ATOM 147 H 1 1 -5.922 -7.735 1.346 0.00 0.00 0 -ATOM 148 O 1 1 -3.735 -5.423 1.645 0.00 0.00 0 -ATOM 149 H 1 1 -4.416 -5.973 1.183 0.00 0.00 0 -ATOM 150 H 1 1 -2.977 -6.105 1.517 0.00 0.00 0 -ATOM 151 O 1 1 -5.734 -6.540 5.014 0.00 0.00 0 -ATOM 152 H 1 1 -5.693 -6.347 6.046 0.00 0.00 0 -ATOM 153 H 1 1 -6.633 -6.033 4.912 0.00 0.00 0 -ATOM 154 O 1 1 -3.526 -5.061 4.171 0.00 0.00 0 -ATOM 155 H 1 1 -3.475 -5.255 3.178 0.00 0.00 0 -ATOM 156 H 1 1 -4.423 -5.418 4.300 0.00 0.00 0 -ATOM 157 O 1 1 -3.481 -2.572 1.411 0.00 0.00 0 -ATOM 158 H 1 1 -3.382 -3.594 1.728 0.00 0.00 0 -ATOM 159 H 1 1 -2.670 -2.150 1.724 0.00 0.00 0 -ATOM 160 O 1 1 -5.846 -1.456 1.555 0.00 0.00 0 -ATOM 161 H 1 1 -4.902 -1.838 1.436 0.00 0.00 0 -ATOM 162 H 1 1 -5.693 -0.540 1.327 0.00 0.00 0 -ATOM 163 O 1 1 -3.415 -2.317 5.010 0.00 0.00 0 -ATOM 164 H 1 1 -3.399 -3.255 4.618 0.00 0.00 0 -ATOM 165 H 1 1 -2.600 -1.867 4.662 0.00 0.00 0 -ATOM 166 O 1 1 -5.761 -1.274 4.449 0.00 0.00 0 -ATOM 167 H 1 1 -5.713 -1.514 3.539 0.00 0.00 0 -ATOM 168 H 1 1 -4.740 -1.570 4.647 0.00 0.00 0 -ATOM 169 O 1 1 -1.459 -6.715 1.970 0.00 0.00 0 -ATOM 170 H 1 1 -0.626 -6.175 1.870 0.00 0.00 0 -ATOM 171 H 1 1 -1.159 -7.657 2.054 0.00 0.00 0 -ATOM 172 O 1 1 0.918 -5.529 1.794 0.00 0.00 0 -ATOM 173 H 1 1 1.152 -5.454 2.773 0.00 0.00 0 -ATOM 174 H 1 1 1.803 -5.893 1.440 0.00 0.00 0 -ATOM 175 O 1 1 -1.402 -6.132 5.071 0.00 0.00 0 -ATOM 176 H 1 1 -2.285 -5.703 4.659 0.00 0.00 0 -ATOM 177 H 1 1 -1.314 -6.631 4.234 0.00 0.00 0 -ATOM 178 O 1 1 1.136 -5.344 4.633 0.00 0.00 0 -ATOM 179 H 1 1 0.253 -5.546 5.043 0.00 0.00 0 -ATOM 180 H 1 1 0.955 -4.373 4.809 0.00 0.00 0 -ATOM 181 O 1 1 1.041 -2.944 1.262 0.00 0.00 0 -ATOM 182 H 1 1 0.997 -3.045 0.254 0.00 0.00 0 -ATOM 183 H 1 1 1.041 -3.974 1.438 0.00 0.00 0 -ATOM 184 O 1 1 -1.131 -1.679 1.960 0.00 0.00 0 -ATOM 185 H 1 1 -0.480 -2.240 1.563 0.00 0.00 0 -ATOM 186 H 1 1 -0.960 -0.803 1.583 0.00 0.00 0 -ATOM 187 O 1 1 1.040 -2.775 4.982 0.00 0.00 0 -ATOM 188 H 1 1 0.205 -2.179 4.762 0.00 0.00 0 -ATOM 189 H 1 1 1.859 -2.203 4.836 0.00 0.00 0 -ATOM 190 O 1 1 -1.135 -1.191 4.577 0.00 0.00 0 -ATOM 191 H 1 1 -1.147 -1.297 3.527 0.00 0.00 0 -ATOM 192 H 1 1 -1.320 -0.248 4.625 0.00 0.00 0 -ATOM 193 O 1 1 3.206 -6.555 1.442 0.00 0.00 0 -ATOM 194 H 1 1 4.115 -6.252 1.825 0.00 0.00 0 -ATOM 195 H 1 1 3.335 -7.501 1.724 0.00 0.00 0 -ATOM 196 O 1 1 5.773 -5.585 1.845 0.00 0.00 0 -ATOM 197 H 1 1 5.728 -5.303 2.798 0.00 0.00 0 -ATOM 198 H 1 1 5.700 -4.627 1.629 0.00 0.00 0 -ATOM 199 O 1 1 3.404 -6.249 4.949 0.00 0.00 0 -ATOM 200 H 1 1 2.536 -5.838 4.652 0.00 0.00 0 -ATOM 201 H 1 1 3.289 -7.183 4.749 0.00 0.00 0 -ATOM 202 O 1 1 5.566 -4.989 4.377 0.00 0.00 0 -ATOM 203 H 1 1 4.666 -5.343 4.625 0.00 0.00 0 -ATOM 204 H 1 1 5.382 -4.055 4.651 0.00 0.00 0 -ATOM 205 O 1 1 5.821 -2.957 1.425 0.00 0.00 0 -ATOM 206 H 1 1 6.535 -2.309 1.495 0.00 0.00 0 -ATOM 207 H 1 1 5.133 -2.292 1.471 0.00 0.00 0 -ATOM 208 O 1 1 3.221 -1.446 1.960 0.00 0.00 0 -ATOM 209 H 1 1 2.507 -2.008 1.549 0.00 0.00 0 -ATOM 210 H 1 1 3.061 -1.608 2.963 0.00 0.00 0 -ATOM 211 O 1 1 5.271 -2.201 4.826 0.00 0.00 0 -ATOM 212 H 1 1 5.416 -2.339 5.737 0.00 0.00 0 -ATOM 213 H 1 1 6.154 -1.800 4.598 0.00 0.00 0 -ATOM 214 O 1 1 2.966 -1.181 4.640 0.00 0.00 0 -ATOM 215 H 1 1 3.976 -1.400 4.684 0.00 0.00 0 -ATOM 216 H 1 1 2.899 -0.212 4.826 0.00 0.00 0 -ATOM 217 O 1 1 -5.550 1.248 1.224 0.00 0.00 0 -ATOM 218 H 1 1 -5.628 1.465 0.237 0.00 0.00 0 -ATOM 219 H 1 1 -6.338 1.679 1.604 0.00 0.00 0 -ATOM 220 O 1 1 -3.361 2.361 1.857 0.00 0.00 0 -ATOM 221 H 1 1 -4.171 1.882 1.612 0.00 0.00 0 -ATOM 222 H 1 1 -2.663 1.723 1.691 0.00 0.00 0 -ATOM 223 O 1 1 -5.721 1.335 4.746 0.00 0.00 0 -ATOM 224 H 1 1 -5.924 0.393 4.538 0.00 0.00 0 -ATOM 225 H 1 1 -6.534 1.788 4.626 0.00 0.00 0 -ATOM 226 O 1 1 -3.591 2.872 4.494 0.00 0.00 0 -ATOM 227 H 1 1 -3.608 2.451 3.562 0.00 0.00 0 -ATOM 228 H 1 1 -4.302 2.279 4.786 0.00 0.00 0 -ATOM 229 O 1 1 -3.591 4.941 1.604 0.00 0.00 0 -ATOM 230 H 1 1 -3.363 5.074 0.636 0.00 0.00 0 -ATOM 231 H 1 1 -3.415 3.913 1.694 0.00 0.00 0 -ATOM 232 O 1 1 -5.773 6.383 1.832 0.00 0.00 0 -ATOM 233 H 1 1 -4.887 5.896 1.684 0.00 0.00 0 -ATOM 234 H 1 1 -5.495 6.379 2.771 0.00 0.00 0 -ATOM 235 O 1 1 -3.127 5.213 5.219 0.00 0.00 0 -ATOM 236 H 1 1 -2.902 5.050 6.138 0.00 0.00 0 -ATOM 237 H 1 1 -3.199 4.152 4.869 0.00 0.00 0 -ATOM 238 O 1 1 -5.412 6.536 4.311 0.00 0.00 0 -ATOM 239 H 1 1 -5.406 7.478 4.613 0.00 0.00 0 -ATOM 240 H 1 1 -4.737 6.286 4.912 0.00 0.00 0 -ATOM 241 O 1 1 -1.258 0.792 1.366 0.00 0.00 0 -ATOM 242 H 1 1 -1.224 0.877 0.447 0.00 0.00 0 -ATOM 243 H 1 1 -0.617 1.406 1.634 0.00 0.00 0 -ATOM 244 O 1 1 0.860 2.286 1.676 0.00 0.00 0 -ATOM 245 H 1 1 1.169 2.370 2.636 0.00 0.00 0 -ATOM 246 H 1 1 1.637 1.759 1.539 0.00 0.00 0 -ATOM 247 O 1 1 -0.967 1.657 4.724 0.00 0.00 0 -ATOM 248 H 1 1 -1.542 2.377 4.677 0.00 0.00 0 -ATOM 249 H 1 1 -0.135 2.183 4.506 0.00 0.00 0 -ATOM 250 O 1 1 1.202 2.877 4.179 0.00 0.00 0 -ATOM 251 H 1 1 1.356 3.796 4.579 0.00 0.00 0 -ATOM 252 H 1 1 2.034 2.498 4.467 0.00 0.00 0 -ATOM 253 O 1 1 1.237 4.976 1.022 0.00 0.00 0 -ATOM 254 H 1 1 1.190 4.059 1.313 0.00 0.00 0 -ATOM 255 H 1 1 0.355 5.197 1.314 0.00 0.00 0 -ATOM 256 O 1 1 -1.171 6.015 1.909 0.00 0.00 0 -ATOM 257 H 1 1 -2.070 5.676 1.982 0.00 0.00 0 -ATOM 258 H 1 1 -1.019 6.386 2.878 0.00 0.00 0 -ATOM 259 O 1 1 1.452 5.282 5.230 0.00 0.00 0 -ATOM 260 H 1 1 1.733 5.216 6.090 0.00 0.00 0 -ATOM 261 H 1 1 2.114 6.033 4.856 0.00 0.00 0 -ATOM 262 O 1 1 -1.108 6.463 4.537 0.00 0.00 0 -ATOM 263 H 1 1 -2.036 6.086 4.829 0.00 0.00 0 -ATOM 264 H 1 1 -0.403 5.832 4.805 0.00 0.00 0 -ATOM 265 O 1 1 3.149 1.159 1.487 0.00 0.00 0 -ATOM 266 H 1 1 3.301 1.177 0.502 0.00 0.00 0 -ATOM 267 H 1 1 3.392 0.173 1.635 0.00 0.00 0 -ATOM 268 O 1 1 5.759 2.429 1.899 0.00 0.00 0 -ATOM 269 H 1 1 4.927 2.059 1.613 0.00 0.00 0 -ATOM 270 H 1 1 5.619 3.364 1.523 0.00 0.00 0 -ATOM 271 O 1 1 3.469 1.460 5.078 0.00 0.00 0 -ATOM 272 H 1 1 3.554 1.438 6.082 0.00 0.00 0 -ATOM 273 H 1 1 4.339 1.880 4.918 0.00 0.00 0 -ATOM 274 O 1 1 5.685 2.721 4.431 0.00 0.00 0 -ATOM 275 H 1 1 5.598 2.711 3.402 0.00 0.00 0 -ATOM 276 H 1 1 5.786 3.681 4.500 0.00 0.00 0 -ATOM 277 O 1 1 5.477 5.100 1.315 0.00 0.00 0 -ATOM 278 H 1 1 5.551 5.344 0.347 0.00 0.00 0 -ATOM 279 H 1 1 6.331 5.536 1.625 0.00 0.00 0 -ATOM 280 O 1 1 3.164 6.469 1.773 0.00 0.00 0 -ATOM 281 H 1 1 2.455 6.100 1.312 0.00 0.00 0 -ATOM 282 H 1 1 3.946 5.889 1.573 0.00 0.00 0 -ATOM 283 O 1 1 5.768 5.420 4.814 0.00 0.00 0 -ATOM 284 H 1 1 5.739 5.579 5.817 0.00 0.00 0 -ATOM 285 H 1 1 6.569 5.914 4.612 0.00 0.00 0 -ATOM 286 O 1 1 3.428 6.785 4.391 0.00 0.00 0 -ATOM 287 H 1 1 3.225 6.749 3.428 0.00 0.00 0 -ATOM 288 H 1 1 4.250 6.314 4.461 0.00 0.00 0 -END -TITLE Step: 340 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.542 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.513 -6.401 -4.984 0.00 0.00 0 -ATOM 2 H 1 1 -4.770 -5.951 -4.623 0.00 0.00 0 -ATOM 3 H 1 1 -6.348 -6.005 -4.703 0.00 0.00 0 -ATOM 4 O 1 1 -3.168 -4.825 -4.496 0.00 0.00 0 -ATOM 5 H 1 1 -3.157 -4.830 -3.503 0.00 0.00 0 -ATOM 6 H 1 1 -3.253 -3.855 -4.579 0.00 0.00 0 -ATOM 7 O 1 1 -5.344 -5.950 -1.554 0.00 0.00 0 -ATOM 8 H 1 1 -6.176 -5.818 -1.855 0.00 0.00 0 -ATOM 9 H 1 1 -5.702 -6.140 -0.618 0.00 0.00 0 -ATOM 10 O 1 1 -3.015 -5.194 -1.833 0.00 0.00 0 -ATOM 11 H 1 1 -4.051 -5.457 -1.711 0.00 0.00 0 -ATOM 12 H 1 1 -3.202 -4.253 -1.609 0.00 0.00 0 -ATOM 13 O 1 1 -3.371 -2.196 -4.922 0.00 0.00 0 -ATOM 14 H 1 1 -2.514 -1.681 -4.818 0.00 0.00 0 -ATOM 15 H 1 1 -3.414 -2.233 -5.947 0.00 0.00 0 -ATOM 16 O 1 1 -5.898 -1.418 -4.602 0.00 0.00 0 -ATOM 17 H 1 1 -4.969 -1.667 -4.718 0.00 0.00 0 -ATOM 18 H 1 1 -5.985 -1.298 -3.721 0.00 0.00 0 -ATOM 19 O 1 1 -3.317 -2.618 -1.187 0.00 0.00 0 -ATOM 20 H 1 1 -2.559 -2.125 -1.484 0.00 0.00 0 -ATOM 21 H 1 1 -3.280 -2.549 -0.209 0.00 0.00 0 -ATOM 22 O 1 1 -5.679 -1.189 -2.036 0.00 0.00 0 -ATOM 23 H 1 1 -4.909 -1.690 -1.778 0.00 0.00 0 -ATOM 24 H 1 1 -6.342 -1.870 -1.769 0.00 0.00 0 -ATOM 25 O 1 1 -1.273 -6.643 -5.021 0.00 0.00 0 -ATOM 26 H 1 1 -2.130 -6.174 -4.835 0.00 0.00 0 -ATOM 27 H 1 1 -1.270 -6.452 -6.007 0.00 0.00 0 -ATOM 28 O 1 1 0.910 -5.108 -4.531 0.00 0.00 0 -ATOM 29 H 1 1 0.192 -5.680 -4.717 0.00 0.00 0 -ATOM 30 H 1 1 0.869 -5.326 -3.577 0.00 0.00 0 -ATOM 31 O 1 1 -1.064 -6.681 -1.041 0.00 0.00 0 -ATOM 32 H 1 1 -1.703 -6.043 -1.530 0.00 0.00 0 -ATOM 33 H 1 1 -1.371 -6.476 -0.141 0.00 0.00 0 -ATOM 34 O 1 1 1.056 -5.239 -2.010 0.00 0.00 0 -ATOM 35 H 1 1 0.315 -5.939 -1.723 0.00 0.00 0 -ATOM 36 H 1 1 1.952 -5.546 -1.571 0.00 0.00 0 -ATOM 37 O 1 1 1.334 -2.647 -4.847 0.00 0.00 0 -ATOM 38 H 1 1 1.147 -3.598 -4.633 0.00 0.00 0 -ATOM 39 H 1 1 1.281 -2.804 -5.782 0.00 0.00 0 -ATOM 40 O 1 1 -1.047 -1.167 -4.469 0.00 0.00 0 -ATOM 41 H 1 1 -0.264 -1.646 -4.715 0.00 0.00 0 -ATOM 42 H 1 1 -1.006 -1.390 -3.514 0.00 0.00 0 -ATOM 43 O 1 1 1.184 -2.711 -1.325 0.00 0.00 0 -ATOM 44 H 1 1 1.138 -3.653 -1.766 0.00 0.00 0 -ATOM 45 H 1 1 2.007 -2.303 -1.632 0.00 0.00 0 -ATOM 46 O 1 1 -0.805 -1.332 -1.922 0.00 0.00 0 -ATOM 47 H 1 1 -0.166 -1.952 -1.624 0.00 0.00 0 -ATOM 48 H 1 1 -0.681 -0.439 -1.564 0.00 0.00 0 -ATOM 49 O 1 1 3.381 -6.351 -4.976 0.00 0.00 0 -ATOM 50 H 1 1 2.633 -5.800 -4.794 0.00 0.00 0 -ATOM 51 H 1 1 3.469 -6.113 -5.920 0.00 0.00 0 -ATOM 52 O 1 1 5.765 -5.430 -4.355 0.00 0.00 0 -ATOM 53 H 1 1 4.842 -5.731 -4.563 0.00 0.00 0 -ATOM 54 H 1 1 5.670 -4.413 -4.518 0.00 0.00 0 -ATOM 55 O 1 1 3.452 -6.380 -1.416 0.00 0.00 0 -ATOM 56 H 1 1 3.476 -7.281 -1.741 0.00 0.00 0 -ATOM 57 H 1 1 3.305 -6.541 -0.464 0.00 0.00 0 -ATOM 58 O 1 1 5.789 -5.393 -1.873 0.00 0.00 0 -ATOM 59 H 1 1 5.755 -5.502 -2.903 0.00 0.00 0 -ATOM 60 H 1 1 4.845 -5.722 -1.748 0.00 0.00 0 -ATOM 61 O 1 1 5.585 -2.900 -5.091 0.00 0.00 0 -ATOM 62 H 1 1 6.472 -2.365 -4.845 0.00 0.00 0 -ATOM 63 H 1 1 4.915 -2.103 -4.925 0.00 0.00 0 -ATOM 64 O 1 1 3.568 -1.244 -4.245 0.00 0.00 0 -ATOM 65 H 1 1 2.665 -1.608 -4.624 0.00 0.00 0 -ATOM 66 H 1 1 3.326 -1.303 -3.280 0.00 0.00 0 -ATOM 67 O 1 1 6.022 -2.837 -1.310 0.00 0.00 0 -ATOM 68 H 1 1 5.931 -3.862 -1.474 0.00 0.00 0 -ATOM 69 H 1 1 5.879 -2.904 -0.332 0.00 0.00 0 -ATOM 70 O 1 1 3.457 -1.504 -1.739 0.00 0.00 0 -ATOM 71 H 1 1 4.422 -1.762 -1.692 0.00 0.00 0 -ATOM 72 H 1 1 3.591 -0.538 -1.447 0.00 0.00 0 -ATOM 73 O 1 1 -5.866 1.342 -5.178 0.00 0.00 0 -ATOM 74 H 1 1 -5.764 0.366 -4.991 0.00 0.00 0 -ATOM 75 H 1 1 -5.840 1.218 -6.132 0.00 0.00 0 -ATOM 76 O 1 1 -3.733 2.856 -4.310 0.00 0.00 0 -ATOM 77 H 1 1 -4.491 2.483 -4.727 0.00 0.00 0 -ATOM 78 H 1 1 -2.996 2.361 -4.770 0.00 0.00 0 -ATOM 79 O 1 1 -5.745 1.500 -1.302 0.00 0.00 0 -ATOM 80 H 1 1 -5.815 0.721 -1.916 0.00 0.00 0 -ATOM 81 H 1 1 -6.597 1.905 -1.494 0.00 0.00 0 -ATOM 82 O 1 1 -3.177 2.679 -1.627 0.00 0.00 0 -ATOM 83 H 1 1 -3.445 2.511 -2.601 0.00 0.00 0 -ATOM 84 H 1 1 -3.950 2.203 -1.279 0.00 0.00 0 -ATOM 85 O 1 1 -3.224 5.347 -4.631 0.00 0.00 0 -ATOM 86 H 1 1 -3.319 4.435 -4.395 0.00 0.00 0 -ATOM 87 H 1 1 -4.031 5.893 -4.591 0.00 0.00 0 -ATOM 88 O 1 1 -5.375 6.648 -4.424 0.00 0.00 0 -ATOM 89 H 1 1 -5.491 7.566 -4.737 0.00 0.00 0 -ATOM 90 H 1 1 -5.289 6.786 -3.474 0.00 0.00 0 -ATOM 91 O 1 1 -3.358 5.284 -1.076 0.00 0.00 0 -ATOM 92 H 1 1 -3.191 4.325 -1.237 0.00 0.00 0 -ATOM 93 H 1 1 -2.522 5.722 -1.286 0.00 0.00 0 -ATOM 94 O 1 1 -5.233 6.901 -1.868 0.00 0.00 0 -ATOM 95 H 1 1 -4.956 7.869 -1.559 0.00 0.00 0 -ATOM 96 H 1 1 -4.483 6.220 -1.542 0.00 0.00 0 -ATOM 97 O 1 1 -1.773 1.352 -5.103 0.00 0.00 0 -ATOM 98 H 1 1 -1.556 0.392 -4.946 0.00 0.00 0 -ATOM 99 H 1 1 -1.719 1.388 -6.125 0.00 0.00 0 -ATOM 100 O 1 1 1.051 2.387 -4.662 0.00 0.00 0 -ATOM 101 H 1 1 0.100 2.303 -4.933 0.00 0.00 0 -ATOM 102 H 1 1 1.009 3.383 -4.770 0.00 0.00 0 -ATOM 103 O 1 1 -0.824 1.228 -1.244 0.00 0.00 0 -ATOM 104 H 1 1 -1.589 1.800 -1.431 0.00 0.00 0 -ATOM 105 H 1 1 -0.092 1.619 -1.743 0.00 0.00 0 -ATOM 106 O 1 1 1.626 2.365 -1.998 0.00 0.00 0 -ATOM 107 H 1 1 1.570 2.323 -2.970 0.00 0.00 0 -ATOM 108 H 1 1 1.551 3.359 -1.883 0.00 0.00 0 -ATOM 109 O 1 1 1.007 4.859 -4.529 0.00 0.00 0 -ATOM 110 H 1 1 0.168 5.472 -4.358 0.00 0.00 0 -ATOM 111 H 1 1 1.731 5.456 -4.255 0.00 0.00 0 -ATOM 112 O 1 1 -1.002 6.585 -4.358 0.00 0.00 0 -ATOM 113 H 1 1 -1.111 7.580 -4.646 0.00 0.00 0 -ATOM 114 H 1 1 -1.905 6.183 -4.461 0.00 0.00 0 -ATOM 115 O 1 1 1.337 4.991 -1.612 0.00 0.00 0 -ATOM 116 H 1 1 0.544 5.552 -1.697 0.00 0.00 0 -ATOM 117 H 1 1 1.254 4.988 -0.677 0.00 0.00 0 -ATOM 118 O 1 1 -0.970 6.460 -1.742 0.00 0.00 0 -ATOM 119 H 1 1 -0.954 7.335 -1.463 0.00 0.00 0 -ATOM 120 H 1 1 -0.894 6.539 -2.751 0.00 0.00 0 -ATOM 121 O 1 1 3.659 1.326 -4.832 0.00 0.00 0 -ATOM 122 H 1 1 3.492 0.342 -4.603 0.00 0.00 0 -ATOM 123 H 1 1 2.770 1.625 -4.753 0.00 0.00 0 -ATOM 124 O 1 1 5.672 2.926 -4.336 0.00 0.00 0 -ATOM 125 H 1 1 6.329 2.262 -4.644 0.00 0.00 0 -ATOM 126 H 1 1 4.864 2.441 -4.639 0.00 0.00 0 -ATOM 127 O 1 1 3.521 1.081 -1.270 0.00 0.00 0 -ATOM 128 H 1 1 2.642 1.418 -1.507 0.00 0.00 0 -ATOM 129 H 1 1 4.224 1.789 -1.574 0.00 0.00 0 -ATOM 130 O 1 1 5.373 2.889 -1.695 0.00 0.00 0 -ATOM 131 H 1 1 5.471 2.953 -2.716 0.00 0.00 0 -ATOM 132 H 1 1 5.490 3.754 -1.364 0.00 0.00 0 -ATOM 133 O 1 1 5.746 5.532 -5.114 0.00 0.00 0 -ATOM 134 H 1 1 6.671 5.873 -4.913 0.00 0.00 0 -ATOM 135 H 1 1 5.922 4.558 -5.040 0.00 0.00 0 -ATOM 136 O 1 1 3.350 6.473 -4.561 0.00 0.00 0 -ATOM 137 H 1 1 3.369 7.383 -4.803 0.00 0.00 0 -ATOM 138 H 1 1 4.346 6.232 -4.773 0.00 0.00 0 -ATOM 139 O 1 1 5.974 5.800 -1.112 0.00 0.00 0 -ATOM 140 H 1 1 6.807 6.370 -1.281 0.00 0.00 0 -ATOM 141 H 1 1 5.316 6.215 -1.603 0.00 0.00 0 -ATOM 142 O 1 1 3.400 6.576 -2.084 0.00 0.00 0 -ATOM 143 H 1 1 2.742 5.873 -1.877 0.00 0.00 0 -ATOM 144 H 1 1 3.475 6.404 -3.114 0.00 0.00 0 -ATOM 145 O 1 1 -5.744 -6.845 0.861 0.00 0.00 0 -ATOM 146 H 1 1 -6.567 -6.334 1.240 0.00 0.00 0 -ATOM 147 H 1 1 -5.896 -7.814 1.280 0.00 0.00 0 -ATOM 148 O 1 1 -3.733 -5.439 1.630 0.00 0.00 0 -ATOM 149 H 1 1 -4.419 -5.958 1.151 0.00 0.00 0 -ATOM 150 H 1 1 -3.040 -6.084 1.465 0.00 0.00 0 -ATOM 151 O 1 1 -5.736 -6.520 4.988 0.00 0.00 0 -ATOM 152 H 1 1 -5.689 -6.331 5.930 0.00 0.00 0 -ATOM 153 H 1 1 -6.565 -6.046 4.809 0.00 0.00 0 -ATOM 154 O 1 1 -3.521 -5.064 4.167 0.00 0.00 0 -ATOM 155 H 1 1 -3.495 -5.308 3.237 0.00 0.00 0 -ATOM 156 H 1 1 -4.389 -5.489 4.285 0.00 0.00 0 -ATOM 157 O 1 1 -3.498 -2.575 1.412 0.00 0.00 0 -ATOM 158 H 1 1 -3.307 -3.498 1.688 0.00 0.00 0 -ATOM 159 H 1 1 -2.682 -2.177 1.774 0.00 0.00 0 -ATOM 160 O 1 1 -5.855 -1.448 1.557 0.00 0.00 0 -ATOM 161 H 1 1 -4.932 -1.840 1.406 0.00 0.00 0 -ATOM 162 H 1 1 -5.707 -0.549 1.251 0.00 0.00 0 -ATOM 163 O 1 1 -3.397 -2.321 5.004 0.00 0.00 0 -ATOM 164 H 1 1 -3.421 -3.199 4.606 0.00 0.00 0 -ATOM 165 H 1 1 -2.584 -1.895 4.712 0.00 0.00 0 -ATOM 166 O 1 1 -5.761 -1.291 4.450 0.00 0.00 0 -ATOM 167 H 1 1 -5.693 -1.502 3.485 0.00 0.00 0 -ATOM 168 H 1 1 -4.838 -1.575 4.645 0.00 0.00 0 -ATOM 169 O 1 1 -1.440 -6.700 1.955 0.00 0.00 0 -ATOM 170 H 1 1 -0.613 -6.168 1.854 0.00 0.00 0 -ATOM 171 H 1 1 -1.149 -7.639 2.079 0.00 0.00 0 -ATOM 172 O 1 1 0.906 -5.535 1.798 0.00 0.00 0 -ATOM 173 H 1 1 1.123 -5.556 2.717 0.00 0.00 0 -ATOM 174 H 1 1 1.802 -5.920 1.532 0.00 0.00 0 -ATOM 175 O 1 1 -1.404 -6.135 5.057 0.00 0.00 0 -ATOM 176 H 1 1 -2.292 -5.714 4.717 0.00 0.00 0 -ATOM 177 H 1 1 -1.262 -6.567 4.251 0.00 0.00 0 -ATOM 178 O 1 1 1.131 -5.353 4.620 0.00 0.00 0 -ATOM 179 H 1 1 0.242 -5.592 4.964 0.00 0.00 0 -ATOM 180 H 1 1 0.984 -4.351 4.728 0.00 0.00 0 -ATOM 181 O 1 1 1.037 -2.939 1.265 0.00 0.00 0 -ATOM 182 H 1 1 1.014 -2.993 0.342 0.00 0.00 0 -ATOM 183 H 1 1 1.092 -3.866 1.355 0.00 0.00 0 -ATOM 184 O 1 1 -1.144 -1.680 1.960 0.00 0.00 0 -ATOM 185 H 1 1 -0.467 -2.314 1.483 0.00 0.00 0 -ATOM 186 H 1 1 -0.935 -0.721 1.578 0.00 0.00 0 -ATOM 187 O 1 1 1.039 -2.770 4.978 0.00 0.00 0 -ATOM 188 H 1 1 0.213 -2.190 4.752 0.00 0.00 0 -ATOM 189 H 1 1 1.830 -2.223 4.750 0.00 0.00 0 -ATOM 190 O 1 1 -1.154 -1.207 4.565 0.00 0.00 0 -ATOM 191 H 1 1 -1.144 -1.295 3.631 0.00 0.00 0 -ATOM 192 H 1 1 -1.294 -0.315 4.575 0.00 0.00 0 -ATOM 193 O 1 1 3.213 -6.559 1.443 0.00 0.00 0 -ATOM 194 H 1 1 4.020 -6.313 1.829 0.00 0.00 0 -ATOM 195 H 1 1 3.242 -7.568 1.740 0.00 0.00 0 -ATOM 196 O 1 1 5.775 -5.575 1.843 0.00 0.00 0 -ATOM 197 H 1 1 5.790 -5.294 2.812 0.00 0.00 0 -ATOM 198 H 1 1 5.798 -4.638 1.637 0.00 0.00 0 -ATOM 199 O 1 1 3.401 -6.258 4.935 0.00 0.00 0 -ATOM 200 H 1 1 2.531 -5.834 4.610 0.00 0.00 0 -ATOM 201 H 1 1 3.322 -7.225 4.687 0.00 0.00 0 -ATOM 202 O 1 1 5.573 -4.980 4.377 0.00 0.00 0 -ATOM 203 H 1 1 4.732 -5.382 4.586 0.00 0.00 0 -ATOM 204 H 1 1 5.387 -4.046 4.682 0.00 0.00 0 -ATOM 205 O 1 1 5.817 -2.956 1.432 0.00 0.00 0 -ATOM 206 H 1 1 6.541 -2.285 1.536 0.00 0.00 0 -ATOM 207 H 1 1 5.170 -2.242 1.469 0.00 0.00 0 -ATOM 208 O 1 1 3.219 -1.420 1.960 0.00 0.00 0 -ATOM 209 H 1 1 2.577 -2.012 1.566 0.00 0.00 0 -ATOM 210 H 1 1 2.992 -1.527 2.928 0.00 0.00 0 -ATOM 211 O 1 1 5.269 -2.202 4.790 0.00 0.00 0 -ATOM 212 H 1 1 5.409 -2.366 5.790 0.00 0.00 0 -ATOM 213 H 1 1 6.128 -1.840 4.566 0.00 0.00 0 -ATOM 214 O 1 1 2.971 -1.174 4.631 0.00 0.00 0 -ATOM 215 H 1 1 3.909 -1.395 4.699 0.00 0.00 0 -ATOM 216 H 1 1 2.924 -0.223 4.776 0.00 0.00 0 -ATOM 217 O 1 1 -5.557 1.246 1.231 0.00 0.00 0 -ATOM 218 H 1 1 -5.608 1.432 0.223 0.00 0.00 0 -ATOM 219 H 1 1 -6.391 1.692 1.641 0.00 0.00 0 -ATOM 220 O 1 1 -3.354 2.375 1.853 0.00 0.00 0 -ATOM 221 H 1 1 -4.148 1.813 1.578 0.00 0.00 0 -ATOM 222 H 1 1 -2.655 1.701 1.627 0.00 0.00 0 -ATOM 223 O 1 1 -5.714 1.324 4.732 0.00 0.00 0 -ATOM 224 H 1 1 -5.939 0.382 4.533 0.00 0.00 0 -ATOM 225 H 1 1 -6.575 1.787 4.570 0.00 0.00 0 -ATOM 226 O 1 1 -3.592 2.886 4.488 0.00 0.00 0 -ATOM 227 H 1 1 -3.592 2.460 3.598 0.00 0.00 0 -ATOM 228 H 1 1 -4.393 2.219 4.752 0.00 0.00 0 -ATOM 229 O 1 1 -3.592 4.935 1.607 0.00 0.00 0 -ATOM 230 H 1 1 -3.333 5.056 0.666 0.00 0.00 0 -ATOM 231 H 1 1 -3.436 3.941 1.703 0.00 0.00 0 -ATOM 232 O 1 1 -5.784 6.362 1.848 0.00 0.00 0 -ATOM 233 H 1 1 -4.886 5.904 1.651 0.00 0.00 0 -ATOM 234 H 1 1 -5.510 6.330 2.805 0.00 0.00 0 -ATOM 235 O 1 1 -3.120 5.211 5.200 0.00 0.00 0 -ATOM 236 H 1 1 -2.914 5.004 6.123 0.00 0.00 0 -ATOM 237 H 1 1 -3.290 4.229 4.823 0.00 0.00 0 -ATOM 238 O 1 1 -5.408 6.537 4.306 0.00 0.00 0 -ATOM 239 H 1 1 -5.493 7.384 4.689 0.00 0.00 0 -ATOM 240 H 1 1 -4.653 6.223 4.910 0.00 0.00 0 -ATOM 241 O 1 1 -1.263 0.797 1.368 0.00 0.00 0 -ATOM 242 H 1 1 -1.262 0.908 0.350 0.00 0.00 0 -ATOM 243 H 1 1 -0.554 1.375 1.705 0.00 0.00 0 -ATOM 244 O 1 1 0.856 2.305 1.669 0.00 0.00 0 -ATOM 245 H 1 1 1.055 2.354 2.593 0.00 0.00 0 -ATOM 246 H 1 1 1.676 1.705 1.506 0.00 0.00 0 -ATOM 247 O 1 1 -0.990 1.664 4.702 0.00 0.00 0 -ATOM 248 H 1 1 -1.566 2.433 4.619 0.00 0.00 0 -ATOM 249 H 1 1 -0.186 2.248 4.587 0.00 0.00 0 -ATOM 250 O 1 1 1.177 2.874 4.175 0.00 0.00 0 -ATOM 251 H 1 1 1.323 3.783 4.555 0.00 0.00 0 -ATOM 252 H 1 1 2.045 2.557 4.478 0.00 0.00 0 -ATOM 253 O 1 1 1.225 4.977 1.026 0.00 0.00 0 -ATOM 254 H 1 1 1.165 4.051 1.328 0.00 0.00 0 -ATOM 255 H 1 1 0.349 5.168 1.274 0.00 0.00 0 -ATOM 256 O 1 1 -1.172 6.026 1.910 0.00 0.00 0 -ATOM 257 H 1 1 -2.050 5.652 1.994 0.00 0.00 0 -ATOM 258 H 1 1 -1.039 6.333 2.845 0.00 0.00 0 -ATOM 259 O 1 1 1.451 5.293 5.217 0.00 0.00 0 -ATOM 260 H 1 1 1.798 5.157 6.172 0.00 0.00 0 -ATOM 261 H 1 1 2.079 6.008 4.835 0.00 0.00 0 -ATOM 262 O 1 1 -1.100 6.470 4.527 0.00 0.00 0 -ATOM 263 H 1 1 -2.019 6.104 4.810 0.00 0.00 0 -ATOM 264 H 1 1 -0.407 5.896 4.762 0.00 0.00 0 -ATOM 265 O 1 1 3.150 1.172 1.473 0.00 0.00 0 -ATOM 266 H 1 1 3.275 1.179 0.523 0.00 0.00 0 -ATOM 267 H 1 1 3.370 0.157 1.663 0.00 0.00 0 -ATOM 268 O 1 1 5.768 2.419 1.926 0.00 0.00 0 -ATOM 269 H 1 1 4.919 1.983 1.631 0.00 0.00 0 -ATOM 270 H 1 1 5.652 3.316 1.461 0.00 0.00 0 -ATOM 271 O 1 1 3.463 1.433 5.048 0.00 0.00 0 -ATOM 272 H 1 1 3.555 1.400 6.052 0.00 0.00 0 -ATOM 273 H 1 1 4.315 1.947 4.947 0.00 0.00 0 -ATOM 274 O 1 1 5.706 2.731 4.426 0.00 0.00 0 -ATOM 275 H 1 1 5.579 2.785 3.493 0.00 0.00 0 -ATOM 276 H 1 1 5.831 3.699 4.461 0.00 0.00 0 -ATOM 277 O 1 1 5.507 5.097 1.289 0.00 0.00 0 -ATOM 278 H 1 1 5.538 5.409 0.329 0.00 0.00 0 -ATOM 279 H 1 1 6.329 5.533 1.639 0.00 0.00 0 -ATOM 280 O 1 1 3.161 6.480 1.757 0.00 0.00 0 -ATOM 281 H 1 1 2.444 5.981 1.217 0.00 0.00 0 -ATOM 282 H 1 1 4.033 5.838 1.565 0.00 0.00 0 -ATOM 283 O 1 1 5.751 5.435 4.801 0.00 0.00 0 -ATOM 284 H 1 1 5.730 5.592 5.783 0.00 0.00 0 -ATOM 285 H 1 1 6.542 5.939 4.518 0.00 0.00 0 -ATOM 286 O 1 1 3.407 6.770 4.376 0.00 0.00 0 -ATOM 287 H 1 1 3.295 6.714 3.464 0.00 0.00 0 -ATOM 288 H 1 1 4.306 6.252 4.412 0.00 0.00 0 -END -TITLE Step: 350 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.526 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.513 -6.415 -4.985 0.00 0.00 0 -ATOM 2 H 1 1 -4.776 -5.941 -4.592 0.00 0.00 0 -ATOM 3 H 1 1 -6.318 -6.009 -4.672 0.00 0.00 0 -ATOM 4 O 1 1 -3.165 -4.823 -4.489 0.00 0.00 0 -ATOM 5 H 1 1 -3.171 -4.838 -3.484 0.00 0.00 0 -ATOM 6 H 1 1 -3.277 -3.865 -4.672 0.00 0.00 0 -ATOM 7 O 1 1 -5.342 -5.960 -1.532 0.00 0.00 0 -ATOM 8 H 1 1 -6.295 -5.757 -1.877 0.00 0.00 0 -ATOM 9 H 1 1 -5.698 -6.172 -0.601 0.00 0.00 0 -ATOM 10 O 1 1 -3.011 -5.185 -1.849 0.00 0.00 0 -ATOM 11 H 1 1 -3.990 -5.467 -1.784 0.00 0.00 0 -ATOM 12 H 1 1 -3.250 -4.256 -1.607 0.00 0.00 0 -ATOM 13 O 1 1 -3.370 -2.199 -4.919 0.00 0.00 0 -ATOM 14 H 1 1 -2.496 -1.761 -4.827 0.00 0.00 0 -ATOM 15 H 1 1 -3.405 -2.221 -5.957 0.00 0.00 0 -ATOM 16 O 1 1 -5.914 -1.385 -4.605 0.00 0.00 0 -ATOM 17 H 1 1 -4.956 -1.698 -4.687 0.00 0.00 0 -ATOM 18 H 1 1 -5.942 -1.289 -3.637 0.00 0.00 0 -ATOM 19 O 1 1 -3.322 -2.603 -1.189 0.00 0.00 0 -ATOM 20 H 1 1 -2.519 -2.083 -1.442 0.00 0.00 0 -ATOM 21 H 1 1 -3.224 -2.559 -0.199 0.00 0.00 0 -ATOM 22 O 1 1 -5.691 -1.172 -2.042 0.00 0.00 0 -ATOM 23 H 1 1 -4.970 -1.709 -1.771 0.00 0.00 0 -ATOM 24 H 1 1 -6.346 -1.833 -1.801 0.00 0.00 0 -ATOM 25 O 1 1 -1.273 -6.652 -5.022 0.00 0.00 0 -ATOM 26 H 1 1 -2.118 -6.172 -4.826 0.00 0.00 0 -ATOM 27 H 1 1 -1.239 -6.475 -5.960 0.00 0.00 0 -ATOM 28 O 1 1 0.900 -5.090 -4.511 0.00 0.00 0 -ATOM 29 H 1 1 0.194 -5.721 -4.716 0.00 0.00 0 -ATOM 30 H 1 1 0.878 -5.392 -3.528 0.00 0.00 0 -ATOM 31 O 1 1 -1.072 -6.688 -1.038 0.00 0.00 0 -ATOM 32 H 1 1 -1.693 -6.005 -1.478 0.00 0.00 0 -ATOM 33 H 1 1 -1.350 -6.489 -0.073 0.00 0.00 0 -ATOM 34 O 1 1 1.051 -5.234 -2.004 0.00 0.00 0 -ATOM 35 H 1 1 0.340 -5.867 -1.700 0.00 0.00 0 -ATOM 36 H 1 1 1.971 -5.587 -1.570 0.00 0.00 0 -ATOM 37 O 1 1 1.312 -2.668 -4.855 0.00 0.00 0 -ATOM 38 H 1 1 1.188 -3.638 -4.676 0.00 0.00 0 -ATOM 39 H 1 1 1.242 -2.778 -5.850 0.00 0.00 0 -ATOM 40 O 1 1 -1.045 -1.163 -4.451 0.00 0.00 0 -ATOM 41 H 1 1 -0.207 -1.638 -4.704 0.00 0.00 0 -ATOM 42 H 1 1 -0.963 -1.354 -3.499 0.00 0.00 0 -ATOM 43 O 1 1 1.193 -2.707 -1.331 0.00 0.00 0 -ATOM 44 H 1 1 1.146 -3.577 -1.808 0.00 0.00 0 -ATOM 45 H 1 1 2.010 -2.248 -1.663 0.00 0.00 0 -ATOM 46 O 1 1 -0.818 -1.336 -1.924 0.00 0.00 0 -ATOM 47 H 1 1 -0.155 -1.984 -1.508 0.00 0.00 0 -ATOM 48 H 1 1 -0.631 -0.409 -1.518 0.00 0.00 0 -ATOM 49 O 1 1 3.393 -6.330 -4.964 0.00 0.00 0 -ATOM 50 H 1 1 2.568 -5.771 -4.820 0.00 0.00 0 -ATOM 51 H 1 1 3.448 -6.221 -5.951 0.00 0.00 0 -ATOM 52 O 1 1 5.788 -5.440 -4.340 0.00 0.00 0 -ATOM 53 H 1 1 4.783 -5.754 -4.580 0.00 0.00 0 -ATOM 54 H 1 1 5.655 -4.452 -4.468 0.00 0.00 0 -ATOM 55 O 1 1 3.474 -6.396 -1.398 0.00 0.00 0 -ATOM 56 H 1 1 3.503 -7.380 -1.730 0.00 0.00 0 -ATOM 57 H 1 1 3.356 -6.531 -0.403 0.00 0.00 0 -ATOM 58 O 1 1 5.782 -5.394 -1.882 0.00 0.00 0 -ATOM 59 H 1 1 5.802 -5.486 -2.843 0.00 0.00 0 -ATOM 60 H 1 1 4.856 -5.751 -1.797 0.00 0.00 0 -ATOM 61 O 1 1 5.590 -2.878 -5.101 0.00 0.00 0 -ATOM 62 H 1 1 6.415 -2.369 -4.894 0.00 0.00 0 -ATOM 63 H 1 1 4.905 -2.133 -4.878 0.00 0.00 0 -ATOM 64 O 1 1 3.578 -1.234 -4.230 0.00 0.00 0 -ATOM 65 H 1 1 2.642 -1.579 -4.533 0.00 0.00 0 -ATOM 66 H 1 1 3.298 -1.394 -3.318 0.00 0.00 0 -ATOM 67 O 1 1 6.043 -2.846 -1.316 0.00 0.00 0 -ATOM 68 H 1 1 5.961 -3.805 -1.373 0.00 0.00 0 -ATOM 69 H 1 1 5.818 -2.828 -0.383 0.00 0.00 0 -ATOM 70 O 1 1 3.458 -1.504 -1.743 0.00 0.00 0 -ATOM 71 H 1 1 4.482 -1.848 -1.710 0.00 0.00 0 -ATOM 72 H 1 1 3.546 -0.559 -1.535 0.00 0.00 0 -ATOM 73 O 1 1 -5.855 1.322 -5.169 0.00 0.00 0 -ATOM 74 H 1 1 -5.801 0.378 -5.011 0.00 0.00 0 -ATOM 75 H 1 1 -5.856 1.203 -6.095 0.00 0.00 0 -ATOM 76 O 1 1 -3.735 2.869 -4.272 0.00 0.00 0 -ATOM 77 H 1 1 -4.525 2.476 -4.785 0.00 0.00 0 -ATOM 78 H 1 1 -3.015 2.360 -4.739 0.00 0.00 0 -ATOM 79 O 1 1 -5.757 1.504 -1.298 0.00 0.00 0 -ATOM 80 H 1 1 -5.814 0.727 -1.887 0.00 0.00 0 -ATOM 81 H 1 1 -6.610 1.905 -1.507 0.00 0.00 0 -ATOM 82 O 1 1 -3.164 2.694 -1.618 0.00 0.00 0 -ATOM 83 H 1 1 -3.459 2.563 -2.606 0.00 0.00 0 -ATOM 84 H 1 1 -4.006 2.235 -1.335 0.00 0.00 0 -ATOM 85 O 1 1 -3.203 5.353 -4.610 0.00 0.00 0 -ATOM 86 H 1 1 -3.422 4.396 -4.393 0.00 0.00 0 -ATOM 87 H 1 1 -4.011 5.836 -4.583 0.00 0.00 0 -ATOM 88 O 1 1 -5.363 6.640 -4.432 0.00 0.00 0 -ATOM 89 H 1 1 -5.411 7.461 -4.810 0.00 0.00 0 -ATOM 90 H 1 1 -5.306 6.798 -3.478 0.00 0.00 0 -ATOM 91 O 1 1 -3.345 5.287 -1.053 0.00 0.00 0 -ATOM 92 H 1 1 -3.187 4.352 -1.227 0.00 0.00 0 -ATOM 93 H 1 1 -2.579 5.726 -1.335 0.00 0.00 0 -ATOM 94 O 1 1 -5.217 6.902 -1.874 0.00 0.00 0 -ATOM 95 H 1 1 -5.008 7.848 -1.600 0.00 0.00 0 -ATOM 96 H 1 1 -4.439 6.281 -1.481 0.00 0.00 0 -ATOM 97 O 1 1 -1.770 1.346 -5.114 0.00 0.00 0 -ATOM 98 H 1 1 -1.584 0.443 -4.933 0.00 0.00 0 -ATOM 99 H 1 1 -1.728 1.415 -6.064 0.00 0.00 0 -ATOM 100 O 1 1 1.055 2.388 -4.634 0.00 0.00 0 -ATOM 101 H 1 1 0.171 2.321 -4.951 0.00 0.00 0 -ATOM 102 H 1 1 0.984 3.426 -4.698 0.00 0.00 0 -ATOM 103 O 1 1 -0.806 1.198 -1.254 0.00 0.00 0 -ATOM 104 H 1 1 -1.588 1.818 -1.448 0.00 0.00 0 -ATOM 105 H 1 1 -0.097 1.598 -1.756 0.00 0.00 0 -ATOM 106 O 1 1 1.630 2.341 -2.007 0.00 0.00 0 -ATOM 107 H 1 1 1.540 2.407 -2.998 0.00 0.00 0 -ATOM 108 H 1 1 1.620 3.306 -1.895 0.00 0.00 0 -ATOM 109 O 1 1 1.006 4.857 -4.525 0.00 0.00 0 -ATOM 110 H 1 1 0.214 5.471 -4.371 0.00 0.00 0 -ATOM 111 H 1 1 1.744 5.505 -4.245 0.00 0.00 0 -ATOM 112 O 1 1 -1.008 6.591 -4.337 0.00 0.00 0 -ATOM 113 H 1 1 -1.139 7.547 -4.620 0.00 0.00 0 -ATOM 114 H 1 1 -1.871 6.136 -4.445 0.00 0.00 0 -ATOM 115 O 1 1 1.349 4.996 -1.603 0.00 0.00 0 -ATOM 116 H 1 1 0.519 5.527 -1.715 0.00 0.00 0 -ATOM 117 H 1 1 1.215 5.033 -0.613 0.00 0.00 0 -ATOM 118 O 1 1 -0.963 6.453 -1.740 0.00 0.00 0 -ATOM 119 H 1 1 -0.976 7.379 -1.533 0.00 0.00 0 -ATOM 120 H 1 1 -0.850 6.456 -2.678 0.00 0.00 0 -ATOM 121 O 1 1 3.666 1.328 -4.828 0.00 0.00 0 -ATOM 122 H 1 1 3.465 0.435 -4.593 0.00 0.00 0 -ATOM 123 H 1 1 2.634 1.681 -4.786 0.00 0.00 0 -ATOM 124 O 1 1 5.671 2.938 -4.333 0.00 0.00 0 -ATOM 125 H 1 1 6.245 2.231 -4.582 0.00 0.00 0 -ATOM 126 H 1 1 4.826 2.512 -4.608 0.00 0.00 0 -ATOM 127 O 1 1 3.523 1.067 -1.264 0.00 0.00 0 -ATOM 128 H 1 1 2.570 1.390 -1.500 0.00 0.00 0 -ATOM 129 H 1 1 4.108 1.759 -1.454 0.00 0.00 0 -ATOM 130 O 1 1 5.361 2.899 -1.706 0.00 0.00 0 -ATOM 131 H 1 1 5.521 2.961 -2.694 0.00 0.00 0 -ATOM 132 H 1 1 5.487 3.807 -1.372 0.00 0.00 0 -ATOM 133 O 1 1 5.733 5.533 -5.112 0.00 0.00 0 -ATOM 134 H 1 1 6.572 5.888 -4.825 0.00 0.00 0 -ATOM 135 H 1 1 5.888 4.589 -4.981 0.00 0.00 0 -ATOM 136 O 1 1 3.343 6.473 -4.544 0.00 0.00 0 -ATOM 137 H 1 1 3.407 7.440 -4.853 0.00 0.00 0 -ATOM 138 H 1 1 4.350 6.273 -4.805 0.00 0.00 0 -ATOM 139 O 1 1 5.975 5.781 -1.118 0.00 0.00 0 -ATOM 140 H 1 1 6.784 6.295 -1.297 0.00 0.00 0 -ATOM 141 H 1 1 5.264 6.246 -1.569 0.00 0.00 0 -ATOM 142 O 1 1 3.397 6.563 -2.099 0.00 0.00 0 -ATOM 143 H 1 1 2.734 5.868 -1.826 0.00 0.00 0 -ATOM 144 H 1 1 3.363 6.411 -3.100 0.00 0.00 0 -ATOM 145 O 1 1 -5.731 -6.837 0.862 0.00 0.00 0 -ATOM 146 H 1 1 -6.527 -6.394 1.254 0.00 0.00 0 -ATOM 147 H 1 1 -5.858 -7.791 1.181 0.00 0.00 0 -ATOM 148 O 1 1 -3.732 -5.453 1.615 0.00 0.00 0 -ATOM 149 H 1 1 -4.463 -5.938 1.159 0.00 0.00 0 -ATOM 150 H 1 1 -3.054 -6.061 1.449 0.00 0.00 0 -ATOM 151 O 1 1 -5.739 -6.501 4.964 0.00 0.00 0 -ATOM 152 H 1 1 -5.654 -6.331 5.883 0.00 0.00 0 -ATOM 153 H 1 1 -6.509 -6.052 4.690 0.00 0.00 0 -ATOM 154 O 1 1 -3.516 -5.065 4.170 0.00 0.00 0 -ATOM 155 H 1 1 -3.513 -5.344 3.233 0.00 0.00 0 -ATOM 156 H 1 1 -4.355 -5.568 4.316 0.00 0.00 0 -ATOM 157 O 1 1 -3.517 -2.580 1.412 0.00 0.00 0 -ATOM 158 H 1 1 -3.265 -3.409 1.638 0.00 0.00 0 -ATOM 159 H 1 1 -2.653 -2.184 1.811 0.00 0.00 0 -ATOM 160 O 1 1 -5.858 -1.440 1.563 0.00 0.00 0 -ATOM 161 H 1 1 -4.987 -1.845 1.388 0.00 0.00 0 -ATOM 162 H 1 1 -5.713 -0.518 1.178 0.00 0.00 0 -ATOM 163 O 1 1 -3.384 -2.323 5.006 0.00 0.00 0 -ATOM 164 H 1 1 -3.410 -3.178 4.606 0.00 0.00 0 -ATOM 165 H 1 1 -2.500 -1.945 4.756 0.00 0.00 0 -ATOM 166 O 1 1 -5.761 -1.309 4.449 0.00 0.00 0 -ATOM 167 H 1 1 -5.689 -1.473 3.460 0.00 0.00 0 -ATOM 168 H 1 1 -4.927 -1.584 4.685 0.00 0.00 0 -ATOM 169 O 1 1 -1.418 -6.689 1.941 0.00 0.00 0 -ATOM 170 H 1 1 -0.582 -6.190 1.847 0.00 0.00 0 -ATOM 171 H 1 1 -1.137 -7.578 2.072 0.00 0.00 0 -ATOM 172 O 1 1 0.896 -5.541 1.798 0.00 0.00 0 -ATOM 173 H 1 1 1.089 -5.645 2.741 0.00 0.00 0 -ATOM 174 H 1 1 1.796 -5.949 1.614 0.00 0.00 0 -ATOM 175 O 1 1 -1.408 -6.133 5.048 0.00 0.00 0 -ATOM 176 H 1 1 -2.270 -5.723 4.829 0.00 0.00 0 -ATOM 177 H 1 1 -1.204 -6.577 4.214 0.00 0.00 0 -ATOM 178 O 1 1 1.122 -5.354 4.607 0.00 0.00 0 -ATOM 179 H 1 1 0.254 -5.659 4.886 0.00 0.00 0 -ATOM 180 H 1 1 1.043 -4.354 4.656 0.00 0.00 0 -ATOM 181 O 1 1 1.031 -2.929 1.276 0.00 0.00 0 -ATOM 182 H 1 1 1.044 -2.897 0.294 0.00 0.00 0 -ATOM 183 H 1 1 1.139 -3.870 1.326 0.00 0.00 0 -ATOM 184 O 1 1 -1.156 -1.680 1.958 0.00 0.00 0 -ATOM 185 H 1 1 -0.465 -2.296 1.479 0.00 0.00 0 -ATOM 186 H 1 1 -0.939 -0.719 1.618 0.00 0.00 0 -ATOM 187 O 1 1 1.028 -2.768 4.979 0.00 0.00 0 -ATOM 188 H 1 1 0.302 -2.221 4.774 0.00 0.00 0 -ATOM 189 H 1 1 1.793 -2.184 4.674 0.00 0.00 0 -ATOM 190 O 1 1 -1.171 -1.228 4.558 0.00 0.00 0 -ATOM 191 H 1 1 -1.125 -1.300 3.611 0.00 0.00 0 -ATOM 192 H 1 1 -1.255 -0.202 4.549 0.00 0.00 0 -ATOM 193 O 1 1 3.216 -6.575 1.446 0.00 0.00 0 -ATOM 194 H 1 1 4.032 -6.321 1.847 0.00 0.00 0 -ATOM 195 H 1 1 3.140 -7.572 1.694 0.00 0.00 0 -ATOM 196 O 1 1 5.779 -5.567 1.844 0.00 0.00 0 -ATOM 197 H 1 1 5.844 -5.333 2.816 0.00 0.00 0 -ATOM 198 H 1 1 5.893 -4.591 1.610 0.00 0.00 0 -ATOM 199 O 1 1 3.402 -6.266 4.924 0.00 0.00 0 -ATOM 200 H 1 1 2.515 -5.865 4.626 0.00 0.00 0 -ATOM 201 H 1 1 3.340 -7.234 4.652 0.00 0.00 0 -ATOM 202 O 1 1 5.585 -4.967 4.380 0.00 0.00 0 -ATOM 203 H 1 1 4.738 -5.462 4.571 0.00 0.00 0 -ATOM 204 H 1 1 5.410 -4.082 4.671 0.00 0.00 0 -ATOM 205 O 1 1 5.804 -2.955 1.434 0.00 0.00 0 -ATOM 206 H 1 1 6.629 -2.268 1.569 0.00 0.00 0 -ATOM 207 H 1 1 5.159 -2.237 1.493 0.00 0.00 0 -ATOM 208 O 1 1 3.219 -1.394 1.961 0.00 0.00 0 -ATOM 209 H 1 1 2.605 -2.033 1.591 0.00 0.00 0 -ATOM 210 H 1 1 2.936 -1.428 2.857 0.00 0.00 0 -ATOM 211 O 1 1 5.265 -2.206 4.767 0.00 0.00 0 -ATOM 212 H 1 1 5.404 -2.399 5.782 0.00 0.00 0 -ATOM 213 H 1 1 6.147 -1.867 4.543 0.00 0.00 0 -ATOM 214 O 1 1 2.967 -1.169 4.626 0.00 0.00 0 -ATOM 215 H 1 1 3.905 -1.415 4.723 0.00 0.00 0 -ATOM 216 H 1 1 2.988 -0.209 4.733 0.00 0.00 0 -ATOM 217 O 1 1 -5.563 1.240 1.238 0.00 0.00 0 -ATOM 218 H 1 1 -5.623 1.394 0.248 0.00 0.00 0 -ATOM 219 H 1 1 -6.405 1.693 1.626 0.00 0.00 0 -ATOM 220 O 1 1 -3.348 2.380 1.849 0.00 0.00 0 -ATOM 221 H 1 1 -4.134 1.776 1.558 0.00 0.00 0 -ATOM 222 H 1 1 -2.645 1.708 1.585 0.00 0.00 0 -ATOM 223 O 1 1 -5.704 1.310 4.725 0.00 0.00 0 -ATOM 224 H 1 1 -5.931 0.371 4.531 0.00 0.00 0 -ATOM 225 H 1 1 -6.624 1.799 4.512 0.00 0.00 0 -ATOM 226 O 1 1 -3.597 2.886 4.486 0.00 0.00 0 -ATOM 227 H 1 1 -3.543 2.527 3.614 0.00 0.00 0 -ATOM 228 H 1 1 -4.424 2.260 4.685 0.00 0.00 0 -ATOM 229 O 1 1 -3.591 4.929 1.609 0.00 0.00 0 -ATOM 230 H 1 1 -3.331 5.032 0.690 0.00 0.00 0 -ATOM 231 H 1 1 -3.477 3.974 1.720 0.00 0.00 0 -ATOM 232 O 1 1 -5.792 6.341 1.863 0.00 0.00 0 -ATOM 233 H 1 1 -4.955 5.901 1.603 0.00 0.00 0 -ATOM 234 H 1 1 -5.569 6.305 2.877 0.00 0.00 0 -ATOM 235 O 1 1 -3.113 5.206 5.187 0.00 0.00 0 -ATOM 236 H 1 1 -2.950 4.970 6.129 0.00 0.00 0 -ATOM 237 H 1 1 -3.400 4.348 4.808 0.00 0.00 0 -ATOM 238 O 1 1 -5.401 6.531 4.312 0.00 0.00 0 -ATOM 239 H 1 1 -5.581 7.410 4.762 0.00 0.00 0 -ATOM 240 H 1 1 -4.606 6.146 4.842 0.00 0.00 0 -ATOM 241 O 1 1 -1.274 0.799 1.367 0.00 0.00 0 -ATOM 242 H 1 1 -1.235 0.963 0.315 0.00 0.00 0 -ATOM 243 H 1 1 -0.458 1.397 1.733 0.00 0.00 0 -ATOM 244 O 1 1 0.854 2.319 1.657 0.00 0.00 0 -ATOM 245 H 1 1 0.924 2.375 2.642 0.00 0.00 0 -ATOM 246 H 1 1 1.687 1.712 1.475 0.00 0.00 0 -ATOM 247 O 1 1 -1.016 1.674 4.686 0.00 0.00 0 -ATOM 248 H 1 1 -1.619 2.449 4.547 0.00 0.00 0 -ATOM 249 H 1 1 -0.204 2.245 4.639 0.00 0.00 0 -ATOM 250 O 1 1 1.158 2.872 4.179 0.00 0.00 0 -ATOM 251 H 1 1 1.259 3.786 4.528 0.00 0.00 0 -ATOM 252 H 1 1 2.053 2.561 4.482 0.00 0.00 0 -ATOM 253 O 1 1 1.218 4.974 1.028 0.00 0.00 0 -ATOM 254 H 1 1 1.155 4.021 1.332 0.00 0.00 0 -ATOM 255 H 1 1 0.243 5.213 1.280 0.00 0.00 0 -ATOM 256 O 1 1 -1.169 6.042 1.916 0.00 0.00 0 -ATOM 257 H 1 1 -2.071 5.620 2.003 0.00 0.00 0 -ATOM 258 H 1 1 -1.067 6.243 2.820 0.00 0.00 0 -ATOM 259 O 1 1 1.452 5.302 5.213 0.00 0.00 0 -ATOM 260 H 1 1 1.819 5.146 6.171 0.00 0.00 0 -ATOM 261 H 1 1 2.031 5.936 4.877 0.00 0.00 0 -ATOM 262 O 1 1 -1.094 6.483 4.515 0.00 0.00 0 -ATOM 263 H 1 1 -1.942 6.092 4.801 0.00 0.00 0 -ATOM 264 H 1 1 -0.375 5.908 4.790 0.00 0.00 0 -ATOM 265 O 1 1 3.155 1.177 1.463 0.00 0.00 0 -ATOM 266 H 1 1 3.257 1.161 0.504 0.00 0.00 0 -ATOM 267 H 1 1 3.301 0.225 1.682 0.00 0.00 0 -ATOM 268 O 1 1 5.775 2.410 1.945 0.00 0.00 0 -ATOM 269 H 1 1 4.941 1.935 1.677 0.00 0.00 0 -ATOM 270 H 1 1 5.697 3.231 1.443 0.00 0.00 0 -ATOM 271 O 1 1 3.459 1.406 5.031 0.00 0.00 0 -ATOM 272 H 1 1 3.539 1.353 5.979 0.00 0.00 0 -ATOM 273 H 1 1 4.272 1.984 4.938 0.00 0.00 0 -ATOM 274 O 1 1 5.724 2.744 4.433 0.00 0.00 0 -ATOM 275 H 1 1 5.567 2.803 3.487 0.00 0.00 0 -ATOM 276 H 1 1 5.873 3.730 4.471 0.00 0.00 0 -ATOM 277 O 1 1 5.532 5.094 1.266 0.00 0.00 0 -ATOM 278 H 1 1 5.591 5.464 0.327 0.00 0.00 0 -ATOM 279 H 1 1 6.332 5.530 1.627 0.00 0.00 0 -ATOM 280 O 1 1 3.171 6.486 1.739 0.00 0.00 0 -ATOM 281 H 1 1 2.453 5.869 1.199 0.00 0.00 0 -ATOM 282 H 1 1 3.994 5.873 1.584 0.00 0.00 0 -ATOM 283 O 1 1 5.730 5.450 4.792 0.00 0.00 0 -ATOM 284 H 1 1 5.725 5.600 5.738 0.00 0.00 0 -ATOM 285 H 1 1 6.540 5.953 4.438 0.00 0.00 0 -ATOM 286 O 1 1 3.395 6.757 4.372 0.00 0.00 0 -ATOM 287 H 1 1 3.339 6.658 3.355 0.00 0.00 0 -ATOM 288 H 1 1 4.285 6.233 4.385 0.00 0.00 0 -END -TITLE Step: 360 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.519 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.508 -6.434 -4.991 0.00 0.00 0 -ATOM 2 H 1 1 -4.773 -5.895 -4.560 0.00 0.00 0 -ATOM 3 H 1 1 -6.358 -5.958 -4.619 0.00 0.00 0 -ATOM 4 O 1 1 -3.168 -4.822 -4.482 0.00 0.00 0 -ATOM 5 H 1 1 -3.155 -4.846 -3.521 0.00 0.00 0 -ATOM 6 H 1 1 -3.279 -3.870 -4.760 0.00 0.00 0 -ATOM 7 O 1 1 -5.347 -5.971 -1.511 0.00 0.00 0 -ATOM 8 H 1 1 -6.380 -5.692 -1.867 0.00 0.00 0 -ATOM 9 H 1 1 -5.638 -6.206 -0.616 0.00 0.00 0 -ATOM 10 O 1 1 -3.007 -5.171 -1.868 0.00 0.00 0 -ATOM 11 H 1 1 -3.915 -5.512 -1.833 0.00 0.00 0 -ATOM 12 H 1 1 -3.266 -4.254 -1.585 0.00 0.00 0 -ATOM 13 O 1 1 -3.374 -2.203 -4.923 0.00 0.00 0 -ATOM 14 H 1 1 -2.454 -1.829 -4.816 0.00 0.00 0 -ATOM 15 H 1 1 -3.385 -2.213 -5.904 0.00 0.00 0 -ATOM 16 O 1 1 -5.928 -1.355 -4.614 0.00 0.00 0 -ATOM 17 H 1 1 -4.977 -1.708 -4.668 0.00 0.00 0 -ATOM 18 H 1 1 -5.893 -1.259 -3.496 0.00 0.00 0 -ATOM 19 O 1 1 -3.322 -2.587 -1.193 0.00 0.00 0 -ATOM 20 H 1 1 -2.510 -2.059 -1.414 0.00 0.00 0 -ATOM 21 H 1 1 -3.211 -2.573 -0.213 0.00 0.00 0 -ATOM 22 O 1 1 -5.705 -1.151 -2.051 0.00 0.00 0 -ATOM 23 H 1 1 -4.949 -1.753 -1.737 0.00 0.00 0 -ATOM 24 H 1 1 -6.406 -1.834 -1.804 0.00 0.00 0 -ATOM 25 O 1 1 -1.276 -6.662 -5.022 0.00 0.00 0 -ATOM 26 H 1 1 -2.078 -6.150 -4.833 0.00 0.00 0 -ATOM 27 H 1 1 -1.231 -6.492 -6.013 0.00 0.00 0 -ATOM 28 O 1 1 0.890 -5.080 -4.491 0.00 0.00 0 -ATOM 29 H 1 1 0.157 -5.763 -4.749 0.00 0.00 0 -ATOM 30 H 1 1 0.922 -5.379 -3.520 0.00 0.00 0 -ATOM 31 O 1 1 -1.079 -6.687 -1.030 0.00 0.00 0 -ATOM 32 H 1 1 -1.695 -6.011 -1.403 0.00 0.00 0 -ATOM 33 H 1 1 -1.301 -6.533 -0.120 0.00 0.00 0 -ATOM 34 O 1 1 1.053 -5.232 -1.996 0.00 0.00 0 -ATOM 35 H 1 1 0.391 -5.781 -1.650 0.00 0.00 0 -ATOM 36 H 1 1 1.873 -5.602 -1.650 0.00 0.00 0 -ATOM 37 O 1 1 1.292 -2.682 -4.868 0.00 0.00 0 -ATOM 38 H 1 1 1.215 -3.692 -4.704 0.00 0.00 0 -ATOM 39 H 1 1 1.201 -2.735 -5.886 0.00 0.00 0 -ATOM 40 O 1 1 -1.037 -1.162 -4.440 0.00 0.00 0 -ATOM 41 H 1 1 -0.173 -1.613 -4.689 0.00 0.00 0 -ATOM 42 H 1 1 -0.918 -1.294 -3.430 0.00 0.00 0 -ATOM 43 O 1 1 1.202 -2.702 -1.335 0.00 0.00 0 -ATOM 44 H 1 1 1.196 -3.504 -1.850 0.00 0.00 0 -ATOM 45 H 1 1 2.031 -2.206 -1.684 0.00 0.00 0 -ATOM 46 O 1 1 -0.836 -1.341 -1.923 0.00 0.00 0 -ATOM 47 H 1 1 -0.119 -1.962 -1.434 0.00 0.00 0 -ATOM 48 H 1 1 -0.598 -0.435 -1.523 0.00 0.00 0 -ATOM 49 O 1 1 3.401 -6.308 -4.955 0.00 0.00 0 -ATOM 50 H 1 1 2.536 -5.781 -4.861 0.00 0.00 0 -ATOM 51 H 1 1 3.419 -6.341 -5.982 0.00 0.00 0 -ATOM 52 O 1 1 5.801 -5.449 -4.333 0.00 0.00 0 -ATOM 53 H 1 1 4.837 -5.772 -4.581 0.00 0.00 0 -ATOM 54 H 1 1 5.652 -4.509 -4.462 0.00 0.00 0 -ATOM 55 O 1 1 3.494 -6.417 -1.376 0.00 0.00 0 -ATOM 56 H 1 1 3.504 -7.404 -1.681 0.00 0.00 0 -ATOM 57 H 1 1 3.421 -6.516 -0.396 0.00 0.00 0 -ATOM 58 O 1 1 5.774 -5.396 -1.887 0.00 0.00 0 -ATOM 59 H 1 1 5.835 -5.466 -2.873 0.00 0.00 0 -ATOM 60 H 1 1 4.861 -5.783 -1.812 0.00 0.00 0 -ATOM 61 O 1 1 5.592 -2.850 -5.112 0.00 0.00 0 -ATOM 62 H 1 1 6.373 -2.356 -4.951 0.00 0.00 0 -ATOM 63 H 1 1 4.940 -2.235 -4.816 0.00 0.00 0 -ATOM 64 O 1 1 3.577 -1.227 -4.225 0.00 0.00 0 -ATOM 65 H 1 1 2.716 -1.553 -4.453 0.00 0.00 0 -ATOM 66 H 1 1 3.315 -1.484 -3.296 0.00 0.00 0 -ATOM 67 O 1 1 6.057 -2.853 -1.322 0.00 0.00 0 -ATOM 68 H 1 1 5.997 -3.804 -1.308 0.00 0.00 0 -ATOM 69 H 1 1 5.777 -2.753 -0.394 0.00 0.00 0 -ATOM 70 O 1 1 3.470 -1.509 -1.747 0.00 0.00 0 -ATOM 71 H 1 1 4.377 -1.866 -1.729 0.00 0.00 0 -ATOM 72 H 1 1 3.517 -0.525 -1.599 0.00 0.00 0 -ATOM 73 O 1 1 -5.846 1.303 -5.157 0.00 0.00 0 -ATOM 74 H 1 1 -5.845 0.351 -5.002 0.00 0.00 0 -ATOM 75 H 1 1 -5.856 1.209 -6.172 0.00 0.00 0 -ATOM 76 O 1 1 -3.741 2.881 -4.242 0.00 0.00 0 -ATOM 77 H 1 1 -4.513 2.471 -4.780 0.00 0.00 0 -ATOM 78 H 1 1 -3.025 2.347 -4.679 0.00 0.00 0 -ATOM 79 O 1 1 -5.770 1.510 -1.297 0.00 0.00 0 -ATOM 80 H 1 1 -5.800 0.709 -1.834 0.00 0.00 0 -ATOM 81 H 1 1 -6.635 1.925 -1.529 0.00 0.00 0 -ATOM 82 O 1 1 -3.156 2.703 -1.619 0.00 0.00 0 -ATOM 83 H 1 1 -3.419 2.669 -2.557 0.00 0.00 0 -ATOM 84 H 1 1 -4.016 2.302 -1.384 0.00 0.00 0 -ATOM 85 O 1 1 -3.172 5.353 -4.597 0.00 0.00 0 -ATOM 86 H 1 1 -3.549 4.382 -4.377 0.00 0.00 0 -ATOM 87 H 1 1 -4.105 5.807 -4.567 0.00 0.00 0 -ATOM 88 O 1 1 -5.353 6.621 -4.446 0.00 0.00 0 -ATOM 89 H 1 1 -5.345 7.530 -4.913 0.00 0.00 0 -ATOM 90 H 1 1 -5.325 6.840 -3.423 0.00 0.00 0 -ATOM 91 O 1 1 -3.340 5.290 -1.026 0.00 0.00 0 -ATOM 92 H 1 1 -3.161 4.335 -1.252 0.00 0.00 0 -ATOM 93 H 1 1 -2.510 5.744 -1.418 0.00 0.00 0 -ATOM 94 O 1 1 -5.199 6.902 -1.879 0.00 0.00 0 -ATOM 95 H 1 1 -5.068 7.769 -1.646 0.00 0.00 0 -ATOM 96 H 1 1 -4.469 6.393 -1.443 0.00 0.00 0 -ATOM 97 O 1 1 -1.769 1.348 -5.130 0.00 0.00 0 -ATOM 98 H 1 1 -1.576 0.415 -4.906 0.00 0.00 0 -ATOM 99 H 1 1 -1.723 1.402 -6.044 0.00 0.00 0 -ATOM 100 O 1 1 1.063 2.390 -4.609 0.00 0.00 0 -ATOM 101 H 1 1 0.193 2.284 -4.985 0.00 0.00 0 -ATOM 102 H 1 1 1.003 3.451 -4.598 0.00 0.00 0 -ATOM 103 O 1 1 -0.793 1.168 -1.262 0.00 0.00 0 -ATOM 104 H 1 1 -1.536 1.804 -1.467 0.00 0.00 0 -ATOM 105 H 1 1 -0.065 1.598 -1.759 0.00 0.00 0 -ATOM 106 O 1 1 1.628 2.320 -2.023 0.00 0.00 0 -ATOM 107 H 1 1 1.497 2.477 -3.005 0.00 0.00 0 -ATOM 108 H 1 1 1.686 3.273 -1.877 0.00 0.00 0 -ATOM 109 O 1 1 1.008 4.862 -4.523 0.00 0.00 0 -ATOM 110 H 1 1 0.282 5.460 -4.417 0.00 0.00 0 -ATOM 111 H 1 1 1.706 5.497 -4.276 0.00 0.00 0 -ATOM 112 O 1 1 -1.006 6.596 -4.315 0.00 0.00 0 -ATOM 113 H 1 1 -1.178 7.508 -4.618 0.00 0.00 0 -ATOM 114 H 1 1 -1.884 6.094 -4.464 0.00 0.00 0 -ATOM 115 O 1 1 1.359 5.002 -1.593 0.00 0.00 0 -ATOM 116 H 1 1 0.513 5.485 -1.739 0.00 0.00 0 -ATOM 117 H 1 1 1.210 5.047 -0.554 0.00 0.00 0 -ATOM 118 O 1 1 -0.955 6.436 -1.736 0.00 0.00 0 -ATOM 119 H 1 1 -1.002 7.520 -1.571 0.00 0.00 0 -ATOM 120 H 1 1 -0.827 6.412 -2.694 0.00 0.00 0 -ATOM 121 O 1 1 3.658 1.342 -4.833 0.00 0.00 0 -ATOM 122 H 1 1 3.472 0.445 -4.546 0.00 0.00 0 -ATOM 123 H 1 1 2.628 1.705 -4.812 0.00 0.00 0 -ATOM 124 O 1 1 5.665 2.952 -4.331 0.00 0.00 0 -ATOM 125 H 1 1 6.233 2.172 -4.557 0.00 0.00 0 -ATOM 126 H 1 1 4.802 2.556 -4.569 0.00 0.00 0 -ATOM 127 O 1 1 3.521 1.037 -1.249 0.00 0.00 0 -ATOM 128 H 1 1 2.553 1.441 -1.517 0.00 0.00 0 -ATOM 129 H 1 1 4.047 1.845 -1.375 0.00 0.00 0 -ATOM 130 O 1 1 5.351 2.909 -1.718 0.00 0.00 0 -ATOM 131 H 1 1 5.552 3.007 -2.659 0.00 0.00 0 -ATOM 132 H 1 1 5.490 3.848 -1.407 0.00 0.00 0 -ATOM 133 O 1 1 5.718 5.537 -5.118 0.00 0.00 0 -ATOM 134 H 1 1 6.530 5.905 -4.713 0.00 0.00 0 -ATOM 135 H 1 1 5.843 4.582 -4.893 0.00 0.00 0 -ATOM 136 O 1 1 3.342 6.477 -4.538 0.00 0.00 0 -ATOM 137 H 1 1 3.417 7.444 -4.872 0.00 0.00 0 -ATOM 138 H 1 1 4.254 6.278 -4.816 0.00 0.00 0 -ATOM 139 O 1 1 5.972 5.760 -1.125 0.00 0.00 0 -ATOM 140 H 1 1 6.782 6.221 -1.340 0.00 0.00 0 -ATOM 141 H 1 1 5.206 6.277 -1.569 0.00 0.00 0 -ATOM 142 O 1 1 3.395 6.549 -2.109 0.00 0.00 0 -ATOM 143 H 1 1 2.725 5.892 -1.796 0.00 0.00 0 -ATOM 144 H 1 1 3.249 6.437 -3.082 0.00 0.00 0 -ATOM 145 O 1 1 -5.718 -6.828 0.860 0.00 0.00 0 -ATOM 146 H 1 1 -6.522 -6.458 1.286 0.00 0.00 0 -ATOM 147 H 1 1 -5.824 -7.730 1.085 0.00 0.00 0 -ATOM 148 O 1 1 -3.733 -5.461 1.603 0.00 0.00 0 -ATOM 149 H 1 1 -4.522 -5.930 1.195 0.00 0.00 0 -ATOM 150 H 1 1 -2.986 -6.097 1.442 0.00 0.00 0 -ATOM 151 O 1 1 -5.736 -6.487 4.935 0.00 0.00 0 -ATOM 152 H 1 1 -5.627 -6.328 5.954 0.00 0.00 0 -ATOM 153 H 1 1 -6.532 -5.992 4.572 0.00 0.00 0 -ATOM 154 O 1 1 -3.517 -5.068 4.174 0.00 0.00 0 -ATOM 155 H 1 1 -3.539 -5.337 3.193 0.00 0.00 0 -ATOM 156 H 1 1 -4.310 -5.631 4.378 0.00 0.00 0 -ATOM 157 O 1 1 -3.534 -2.570 1.415 0.00 0.00 0 -ATOM 158 H 1 1 -3.224 -3.507 1.629 0.00 0.00 0 -ATOM 159 H 1 1 -2.665 -2.184 1.815 0.00 0.00 0 -ATOM 160 O 1 1 -5.863 -1.428 1.570 0.00 0.00 0 -ATOM 161 H 1 1 -4.997 -1.861 1.379 0.00 0.00 0 -ATOM 162 H 1 1 -5.717 -0.522 1.153 0.00 0.00 0 -ATOM 163 O 1 1 -3.372 -2.321 5.020 0.00 0.00 0 -ATOM 164 H 1 1 -3.380 -3.227 4.599 0.00 0.00 0 -ATOM 165 H 1 1 -2.389 -2.006 4.811 0.00 0.00 0 -ATOM 166 O 1 1 -5.772 -1.321 4.439 0.00 0.00 0 -ATOM 167 H 1 1 -5.688 -1.430 3.497 0.00 0.00 0 -ATOM 168 H 1 1 -4.867 -1.646 4.791 0.00 0.00 0 -ATOM 169 O 1 1 -1.396 -6.675 1.925 0.00 0.00 0 -ATOM 170 H 1 1 -0.526 -6.222 1.840 0.00 0.00 0 -ATOM 171 H 1 1 -1.104 -7.569 2.058 0.00 0.00 0 -ATOM 172 O 1 1 0.889 -5.548 1.798 0.00 0.00 0 -ATOM 173 H 1 1 1.022 -5.693 2.794 0.00 0.00 0 -ATOM 174 H 1 1 1.789 -5.964 1.646 0.00 0.00 0 -ATOM 175 O 1 1 -1.405 -6.131 5.041 0.00 0.00 0 -ATOM 176 H 1 1 -2.277 -5.711 4.928 0.00 0.00 0 -ATOM 177 H 1 1 -1.196 -6.596 4.183 0.00 0.00 0 -ATOM 178 O 1 1 1.114 -5.352 4.591 0.00 0.00 0 -ATOM 179 H 1 1 0.232 -5.704 4.843 0.00 0.00 0 -ATOM 180 H 1 1 1.082 -4.367 4.618 0.00 0.00 0 -ATOM 181 O 1 1 1.025 -2.915 1.284 0.00 0.00 0 -ATOM 182 H 1 1 1.085 -2.782 0.210 0.00 0.00 0 -ATOM 183 H 1 1 1.167 -3.957 1.342 0.00 0.00 0 -ATOM 184 O 1 1 -1.168 -1.681 1.954 0.00 0.00 0 -ATOM 185 H 1 1 -0.480 -2.204 1.564 0.00 0.00 0 -ATOM 186 H 1 1 -0.992 -0.775 1.681 0.00 0.00 0 -ATOM 187 O 1 1 1.021 -2.771 4.984 0.00 0.00 0 -ATOM 188 H 1 1 0.307 -2.185 4.785 0.00 0.00 0 -ATOM 189 H 1 1 1.747 -2.128 4.646 0.00 0.00 0 -ATOM 190 O 1 1 -1.188 -1.238 4.556 0.00 0.00 0 -ATOM 191 H 1 1 -1.098 -1.327 3.503 0.00 0.00 0 -ATOM 192 H 1 1 -1.192 -0.163 4.555 0.00 0.00 0 -ATOM 193 O 1 1 3.214 -6.595 1.450 0.00 0.00 0 -ATOM 194 H 1 1 4.122 -6.309 1.867 0.00 0.00 0 -ATOM 195 H 1 1 3.077 -7.533 1.612 0.00 0.00 0 -ATOM 196 O 1 1 5.785 -5.555 1.847 0.00 0.00 0 -ATOM 197 H 1 1 5.861 -5.391 2.811 0.00 0.00 0 -ATOM 198 H 1 1 5.949 -4.559 1.586 0.00 0.00 0 -ATOM 199 O 1 1 3.408 -6.276 4.917 0.00 0.00 0 -ATOM 200 H 1 1 2.499 -5.921 4.700 0.00 0.00 0 -ATOM 201 H 1 1 3.334 -7.223 4.644 0.00 0.00 0 -ATOM 202 O 1 1 5.599 -4.961 4.384 0.00 0.00 0 -ATOM 203 H 1 1 4.733 -5.504 4.575 0.00 0.00 0 -ATOM 204 H 1 1 5.419 -4.076 4.658 0.00 0.00 0 -ATOM 205 O 1 1 5.790 -2.952 1.437 0.00 0.00 0 -ATOM 206 H 1 1 6.693 -2.313 1.571 0.00 0.00 0 -ATOM 207 H 1 1 5.119 -2.268 1.554 0.00 0.00 0 -ATOM 208 O 1 1 3.226 -1.367 1.957 0.00 0.00 0 -ATOM 209 H 1 1 2.604 -2.059 1.618 0.00 0.00 0 -ATOM 210 H 1 1 2.886 -1.328 2.866 0.00 0.00 0 -ATOM 211 O 1 1 5.262 -2.214 4.757 0.00 0.00 0 -ATOM 212 H 1 1 5.407 -2.429 5.670 0.00 0.00 0 -ATOM 213 H 1 1 6.186 -1.885 4.534 0.00 0.00 0 -ATOM 214 O 1 1 2.958 -1.162 4.623 0.00 0.00 0 -ATOM 215 H 1 1 3.939 -1.465 4.736 0.00 0.00 0 -ATOM 216 H 1 1 3.086 -0.159 4.695 0.00 0.00 0 -ATOM 217 O 1 1 -5.569 1.231 1.247 0.00 0.00 0 -ATOM 218 H 1 1 -5.659 1.364 0.278 0.00 0.00 0 -ATOM 219 H 1 1 -6.378 1.668 1.565 0.00 0.00 0 -ATOM 220 O 1 1 -3.341 2.376 1.847 0.00 0.00 0 -ATOM 221 H 1 1 -4.113 1.798 1.571 0.00 0.00 0 -ATOM 222 H 1 1 -2.636 1.747 1.578 0.00 0.00 0 -ATOM 223 O 1 1 -5.697 1.299 4.720 0.00 0.00 0 -ATOM 224 H 1 1 -5.905 0.354 4.537 0.00 0.00 0 -ATOM 225 H 1 1 -6.589 1.769 4.488 0.00 0.00 0 -ATOM 226 O 1 1 -3.610 2.876 4.490 0.00 0.00 0 -ATOM 227 H 1 1 -3.486 2.603 3.540 0.00 0.00 0 -ATOM 228 H 1 1 -4.404 2.359 4.607 0.00 0.00 0 -ATOM 229 O 1 1 -3.585 4.930 1.615 0.00 0.00 0 -ATOM 230 H 1 1 -3.352 5.010 0.669 0.00 0.00 0 -ATOM 231 H 1 1 -3.532 3.951 1.742 0.00 0.00 0 -ATOM 232 O 1 1 -5.803 6.320 1.879 0.00 0.00 0 -ATOM 233 H 1 1 -5.005 5.874 1.555 0.00 0.00 0 -ATOM 234 H 1 1 -5.641 6.294 2.912 0.00 0.00 0 -ATOM 235 O 1 1 -3.106 5.205 5.184 0.00 0.00 0 -ATOM 236 H 1 1 -3.010 4.947 6.111 0.00 0.00 0 -ATOM 237 H 1 1 -3.504 4.398 4.810 0.00 0.00 0 -ATOM 238 O 1 1 -5.393 6.526 4.327 0.00 0.00 0 -ATOM 239 H 1 1 -5.614 7.426 4.788 0.00 0.00 0 -ATOM 240 H 1 1 -4.611 6.106 4.711 0.00 0.00 0 -ATOM 241 O 1 1 -1.279 0.804 1.362 0.00 0.00 0 -ATOM 242 H 1 1 -1.159 1.014 0.394 0.00 0.00 0 -ATOM 243 H 1 1 -0.452 1.375 1.663 0.00 0.00 0 -ATOM 244 O 1 1 0.855 2.330 1.647 0.00 0.00 0 -ATOM 245 H 1 1 0.819 2.422 2.703 0.00 0.00 0 -ATOM 246 H 1 1 1.654 1.806 1.486 0.00 0.00 0 -ATOM 247 O 1 1 -1.047 1.688 4.675 0.00 0.00 0 -ATOM 248 H 1 1 -1.674 2.387 4.488 0.00 0.00 0 -ATOM 249 H 1 1 -0.203 2.184 4.656 0.00 0.00 0 -ATOM 250 O 1 1 1.144 2.869 4.186 0.00 0.00 0 -ATOM 251 H 1 1 1.185 3.811 4.497 0.00 0.00 0 -ATOM 252 H 1 1 2.023 2.532 4.459 0.00 0.00 0 -ATOM 253 O 1 1 1.206 4.970 1.032 0.00 0.00 0 -ATOM 254 H 1 1 1.143 4.015 1.314 0.00 0.00 0 -ATOM 255 H 1 1 0.212 5.279 1.280 0.00 0.00 0 -ATOM 256 O 1 1 -1.166 6.054 1.918 0.00 0.00 0 -ATOM 257 H 1 1 -2.064 5.615 1.988 0.00 0.00 0 -ATOM 258 H 1 1 -1.088 6.174 2.906 0.00 0.00 0 -ATOM 259 O 1 1 1.447 5.301 5.222 0.00 0.00 0 -ATOM 260 H 1 1 1.766 5.186 6.066 0.00 0.00 0 -ATOM 261 H 1 1 2.093 5.956 4.898 0.00 0.00 0 -ATOM 262 O 1 1 -1.082 6.501 4.499 0.00 0.00 0 -ATOM 263 H 1 1 -1.883 6.041 4.813 0.00 0.00 0 -ATOM 264 H 1 1 -0.352 5.918 4.860 0.00 0.00 0 -ATOM 265 O 1 1 3.164 1.182 1.456 0.00 0.00 0 -ATOM 266 H 1 1 3.251 1.119 0.458 0.00 0.00 0 -ATOM 267 H 1 1 3.221 0.272 1.693 0.00 0.00 0 -ATOM 268 O 1 1 5.779 2.398 1.959 0.00 0.00 0 -ATOM 269 H 1 1 4.976 1.928 1.743 0.00 0.00 0 -ATOM 270 H 1 1 5.725 3.191 1.431 0.00 0.00 0 -ATOM 271 O 1 1 3.458 1.382 5.017 0.00 0.00 0 -ATOM 272 H 1 1 3.520 1.287 5.971 0.00 0.00 0 -ATOM 273 H 1 1 4.215 1.977 4.914 0.00 0.00 0 -ATOM 274 O 1 1 5.738 2.762 4.449 0.00 0.00 0 -ATOM 275 H 1 1 5.574 2.766 3.411 0.00 0.00 0 -ATOM 276 H 1 1 5.904 3.725 4.515 0.00 0.00 0 -ATOM 277 O 1 1 5.554 5.089 1.246 0.00 0.00 0 -ATOM 278 H 1 1 5.686 5.484 0.340 0.00 0.00 0 -ATOM 279 H 1 1 6.354 5.538 1.604 0.00 0.00 0 -ATOM 280 O 1 1 3.182 6.485 1.720 0.00 0.00 0 -ATOM 281 H 1 1 2.514 5.829 1.292 0.00 0.00 0 -ATOM 282 H 1 1 3.898 5.943 1.612 0.00 0.00 0 -ATOM 283 O 1 1 5.710 5.465 4.780 0.00 0.00 0 -ATOM 284 H 1 1 5.745 5.616 5.749 0.00 0.00 0 -ATOM 285 H 1 1 6.506 5.915 4.417 0.00 0.00 0 -ATOM 286 O 1 1 3.392 6.743 4.363 0.00 0.00 0 -ATOM 287 H 1 1 3.346 6.612 3.284 0.00 0.00 0 -ATOM 288 H 1 1 4.196 6.258 4.406 0.00 0.00 0 -END -TITLE Step: 370 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.516 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.500 -6.448 -4.995 0.00 0.00 0 -ATOM 2 H 1 1 -4.814 -5.883 -4.573 0.00 0.00 0 -ATOM 3 H 1 1 -6.368 -5.942 -4.605 0.00 0.00 0 -ATOM 4 O 1 1 -3.172 -4.826 -4.483 0.00 0.00 0 -ATOM 5 H 1 1 -3.109 -4.822 -3.526 0.00 0.00 0 -ATOM 6 H 1 1 -3.263 -3.889 -4.786 0.00 0.00 0 -ATOM 7 O 1 1 -5.364 -5.981 -1.500 0.00 0.00 0 -ATOM 8 H 1 1 -6.329 -5.670 -1.764 0.00 0.00 0 -ATOM 9 H 1 1 -5.571 -6.249 -0.580 0.00 0.00 0 -ATOM 10 O 1 1 -2.997 -5.150 -1.889 0.00 0.00 0 -ATOM 11 H 1 1 -3.897 -5.595 -1.851 0.00 0.00 0 -ATOM 12 H 1 1 -3.257 -4.252 -1.559 0.00 0.00 0 -ATOM 13 O 1 1 -3.382 -2.207 -4.928 0.00 0.00 0 -ATOM 14 H 1 1 -2.421 -1.882 -4.778 0.00 0.00 0 -ATOM 15 H 1 1 -3.368 -2.201 -5.879 0.00 0.00 0 -ATOM 16 O 1 1 -5.937 -1.327 -4.608 0.00 0.00 0 -ATOM 17 H 1 1 -5.035 -1.688 -4.675 0.00 0.00 0 -ATOM 18 H 1 1 -5.850 -1.215 -3.500 0.00 0.00 0 -ATOM 19 O 1 1 -3.321 -2.568 -1.196 0.00 0.00 0 -ATOM 20 H 1 1 -2.540 -2.054 -1.412 0.00 0.00 0 -ATOM 21 H 1 1 -3.247 -2.585 -0.237 0.00 0.00 0 -ATOM 22 O 1 1 -5.713 -1.137 -2.061 0.00 0.00 0 -ATOM 23 H 1 1 -4.945 -1.731 -1.721 0.00 0.00 0 -ATOM 24 H 1 1 -6.472 -1.814 -1.782 0.00 0.00 0 -ATOM 25 O 1 1 -1.277 -6.671 -5.023 0.00 0.00 0 -ATOM 26 H 1 1 -2.051 -6.096 -4.837 0.00 0.00 0 -ATOM 27 H 1 1 -1.249 -6.516 -6.071 0.00 0.00 0 -ATOM 28 O 1 1 0.879 -5.084 -4.476 0.00 0.00 0 -ATOM 29 H 1 1 0.163 -5.724 -4.764 0.00 0.00 0 -ATOM 30 H 1 1 0.958 -5.296 -3.534 0.00 0.00 0 -ATOM 31 O 1 1 -1.082 -6.687 -1.022 0.00 0.00 0 -ATOM 32 H 1 1 -1.732 -6.029 -1.346 0.00 0.00 0 -ATOM 33 H 1 1 -1.257 -6.591 -0.128 0.00 0.00 0 -ATOM 34 O 1 1 1.058 -5.226 -1.988 0.00 0.00 0 -ATOM 35 H 1 1 0.369 -5.765 -1.552 0.00 0.00 0 -ATOM 36 H 1 1 1.813 -5.655 -1.715 0.00 0.00 0 -ATOM 37 O 1 1 1.272 -2.691 -4.887 0.00 0.00 0 -ATOM 38 H 1 1 1.213 -3.723 -4.729 0.00 0.00 0 -ATOM 39 H 1 1 1.169 -2.707 -5.860 0.00 0.00 0 -ATOM 40 O 1 1 -1.026 -1.163 -4.432 0.00 0.00 0 -ATOM 41 H 1 1 -0.186 -1.564 -4.670 0.00 0.00 0 -ATOM 42 H 1 1 -0.899 -1.217 -3.378 0.00 0.00 0 -ATOM 43 O 1 1 1.209 -2.694 -1.337 0.00 0.00 0 -ATOM 44 H 1 1 1.257 -3.497 -1.915 0.00 0.00 0 -ATOM 45 H 1 1 2.028 -2.207 -1.661 0.00 0.00 0 -ATOM 46 O 1 1 -0.850 -1.348 -1.914 0.00 0.00 0 -ATOM 47 H 1 1 -0.125 -1.882 -1.454 0.00 0.00 0 -ATOM 48 H 1 1 -0.617 -0.491 -1.562 0.00 0.00 0 -ATOM 49 O 1 1 3.405 -6.284 -4.954 0.00 0.00 0 -ATOM 50 H 1 1 2.562 -5.826 -4.901 0.00 0.00 0 -ATOM 51 H 1 1 3.392 -6.438 -5.950 0.00 0.00 0 -ATOM 52 O 1 1 5.808 -5.463 -4.328 0.00 0.00 0 -ATOM 53 H 1 1 4.961 -5.784 -4.583 0.00 0.00 0 -ATOM 54 H 1 1 5.648 -4.502 -4.509 0.00 0.00 0 -ATOM 55 O 1 1 3.511 -6.443 -1.353 0.00 0.00 0 -ATOM 56 H 1 1 3.484 -7.352 -1.601 0.00 0.00 0 -ATOM 57 H 1 1 3.484 -6.497 -0.403 0.00 0.00 0 -ATOM 58 O 1 1 5.771 -5.402 -1.889 0.00 0.00 0 -ATOM 59 H 1 1 5.846 -5.454 -2.949 0.00 0.00 0 -ATOM 60 H 1 1 4.859 -5.803 -1.788 0.00 0.00 0 -ATOM 61 O 1 1 5.590 -2.832 -5.129 0.00 0.00 0 -ATOM 62 H 1 1 6.423 -2.270 -4.985 0.00 0.00 0 -ATOM 63 H 1 1 4.928 -2.271 -4.725 0.00 0.00 0 -ATOM 64 O 1 1 3.575 -1.221 -4.220 0.00 0.00 0 -ATOM 65 H 1 1 2.730 -1.567 -4.445 0.00 0.00 0 -ATOM 66 H 1 1 3.404 -1.529 -3.265 0.00 0.00 0 -ATOM 67 O 1 1 6.070 -2.854 -1.326 0.00 0.00 0 -ATOM 68 H 1 1 6.030 -3.873 -1.288 0.00 0.00 0 -ATOM 69 H 1 1 5.763 -2.692 -0.392 0.00 0.00 0 -ATOM 70 O 1 1 3.478 -1.517 -1.753 0.00 0.00 0 -ATOM 71 H 1 1 4.297 -1.857 -1.725 0.00 0.00 0 -ATOM 72 H 1 1 3.531 -0.472 -1.628 0.00 0.00 0 -ATOM 73 O 1 1 -5.838 1.284 -5.154 0.00 0.00 0 -ATOM 74 H 1 1 -5.885 0.279 -4.971 0.00 0.00 0 -ATOM 75 H 1 1 -5.844 1.249 -6.190 0.00 0.00 0 -ATOM 76 O 1 1 -3.753 2.892 -4.219 0.00 0.00 0 -ATOM 77 H 1 1 -4.458 2.474 -4.711 0.00 0.00 0 -ATOM 78 H 1 1 -3.025 2.324 -4.602 0.00 0.00 0 -ATOM 79 O 1 1 -5.784 1.518 -1.301 0.00 0.00 0 -ATOM 80 H 1 1 -5.784 0.648 -1.791 0.00 0.00 0 -ATOM 81 H 1 1 -6.627 1.936 -1.557 0.00 0.00 0 -ATOM 82 O 1 1 -3.150 2.709 -1.619 0.00 0.00 0 -ATOM 83 H 1 1 -3.357 2.794 -2.544 0.00 0.00 0 -ATOM 84 H 1 1 -4.009 2.367 -1.409 0.00 0.00 0 -ATOM 85 O 1 1 -3.148 5.347 -4.588 0.00 0.00 0 -ATOM 86 H 1 1 -3.611 4.445 -4.360 0.00 0.00 0 -ATOM 87 H 1 1 -4.146 5.777 -4.549 0.00 0.00 0 -ATOM 88 O 1 1 -5.347 6.605 -4.461 0.00 0.00 0 -ATOM 89 H 1 1 -5.295 7.580 -4.944 0.00 0.00 0 -ATOM 90 H 1 1 -5.331 6.879 -3.436 0.00 0.00 0 -ATOM 91 O 1 1 -3.329 5.292 -0.999 0.00 0.00 0 -ATOM 92 H 1 1 -3.138 4.334 -1.283 0.00 0.00 0 -ATOM 93 H 1 1 -2.466 5.714 -1.462 0.00 0.00 0 -ATOM 94 O 1 1 -5.184 6.893 -1.890 0.00 0.00 0 -ATOM 95 H 1 1 -5.098 7.834 -1.631 0.00 0.00 0 -ATOM 96 H 1 1 -4.499 6.485 -1.399 0.00 0.00 0 -ATOM 97 O 1 1 -1.769 1.355 -5.140 0.00 0.00 0 -ATOM 98 H 1 1 -1.553 0.366 -4.886 0.00 0.00 0 -ATOM 99 H 1 1 -1.697 1.356 -6.137 0.00 0.00 0 -ATOM 100 O 1 1 1.074 2.395 -4.586 0.00 0.00 0 -ATOM 101 H 1 1 0.196 2.223 -5.019 0.00 0.00 0 -ATOM 102 H 1 1 1.048 3.442 -4.511 0.00 0.00 0 -ATOM 103 O 1 1 -0.782 1.141 -1.270 0.00 0.00 0 -ATOM 104 H 1 1 -1.475 1.754 -1.472 0.00 0.00 0 -ATOM 105 H 1 1 -0.033 1.592 -1.734 0.00 0.00 0 -ATOM 106 O 1 1 1.622 2.304 -2.046 0.00 0.00 0 -ATOM 107 H 1 1 1.445 2.496 -2.997 0.00 0.00 0 -ATOM 108 H 1 1 1.731 3.281 -1.823 0.00 0.00 0 -ATOM 109 O 1 1 1.016 4.866 -4.523 0.00 0.00 0 -ATOM 110 H 1 1 0.277 5.506 -4.459 0.00 0.00 0 -ATOM 111 H 1 1 1.688 5.473 -4.318 0.00 0.00 0 -ATOM 112 O 1 1 -0.998 6.595 -4.293 0.00 0.00 0 -ATOM 113 H 1 1 -1.227 7.511 -4.637 0.00 0.00 0 -ATOM 114 H 1 1 -1.892 6.073 -4.495 0.00 0.00 0 -ATOM 115 O 1 1 1.369 5.007 -1.577 0.00 0.00 0 -ATOM 116 H 1 1 0.511 5.441 -1.760 0.00 0.00 0 -ATOM 117 H 1 1 1.246 5.041 -0.572 0.00 0.00 0 -ATOM 118 O 1 1 -0.946 6.424 -1.730 0.00 0.00 0 -ATOM 119 H 1 1 -1.019 7.521 -1.597 0.00 0.00 0 -ATOM 120 H 1 1 -0.830 6.410 -2.764 0.00 0.00 0 -ATOM 121 O 1 1 3.637 1.365 -4.845 0.00 0.00 0 -ATOM 122 H 1 1 3.520 0.401 -4.482 0.00 0.00 0 -ATOM 123 H 1 1 2.755 1.687 -4.820 0.00 0.00 0 -ATOM 124 O 1 1 5.662 2.965 -4.327 0.00 0.00 0 -ATOM 125 H 1 1 6.231 2.148 -4.546 0.00 0.00 0 -ATOM 126 H 1 1 4.782 2.560 -4.534 0.00 0.00 0 -ATOM 127 O 1 1 3.514 1.002 -1.232 0.00 0.00 0 -ATOM 128 H 1 1 2.625 1.512 -1.546 0.00 0.00 0 -ATOM 129 H 1 1 4.036 1.941 -1.325 0.00 0.00 0 -ATOM 130 O 1 1 5.343 2.919 -1.726 0.00 0.00 0 -ATOM 131 H 1 1 5.573 3.065 -2.663 0.00 0.00 0 -ATOM 132 H 1 1 5.495 3.833 -1.479 0.00 0.00 0 -ATOM 133 O 1 1 5.706 5.544 -5.125 0.00 0.00 0 -ATOM 134 H 1 1 6.498 5.901 -4.617 0.00 0.00 0 -ATOM 135 H 1 1 5.783 4.576 -4.802 0.00 0.00 0 -ATOM 136 O 1 1 3.339 6.489 -4.541 0.00 0.00 0 -ATOM 137 H 1 1 3.391 7.378 -4.843 0.00 0.00 0 -ATOM 138 H 1 1 4.190 6.212 -4.834 0.00 0.00 0 -ATOM 139 O 1 1 5.964 5.741 -1.138 0.00 0.00 0 -ATOM 140 H 1 1 6.816 6.180 -1.411 0.00 0.00 0 -ATOM 141 H 1 1 5.214 6.257 -1.536 0.00 0.00 0 -ATOM 142 O 1 1 3.392 6.536 -2.109 0.00 0.00 0 -ATOM 143 H 1 1 2.704 5.918 -1.786 0.00 0.00 0 -ATOM 144 H 1 1 3.167 6.468 -3.089 0.00 0.00 0 -ATOM 145 O 1 1 -5.707 -6.818 0.855 0.00 0.00 0 -ATOM 146 H 1 1 -6.542 -6.502 1.324 0.00 0.00 0 -ATOM 147 H 1 1 -5.800 -7.769 1.039 0.00 0.00 0 -ATOM 148 O 1 1 -3.729 -5.467 1.592 0.00 0.00 0 -ATOM 149 H 1 1 -4.555 -5.944 1.254 0.00 0.00 0 -ATOM 150 H 1 1 -2.941 -6.110 1.463 0.00 0.00 0 -ATOM 151 O 1 1 -5.730 -6.476 4.909 0.00 0.00 0 -ATOM 152 H 1 1 -5.648 -6.328 5.963 0.00 0.00 0 -ATOM 153 H 1 1 -6.534 -5.923 4.542 0.00 0.00 0 -ATOM 154 O 1 1 -3.524 -5.072 4.176 0.00 0.00 0 -ATOM 155 H 1 1 -3.571 -5.279 3.176 0.00 0.00 0 -ATOM 156 H 1 1 -4.256 -5.665 4.449 0.00 0.00 0 -ATOM 157 O 1 1 -3.543 -2.562 1.419 0.00 0.00 0 -ATOM 158 H 1 1 -3.265 -3.572 1.602 0.00 0.00 0 -ATOM 159 H 1 1 -2.735 -2.177 1.781 0.00 0.00 0 -ATOM 160 O 1 1 -5.865 -1.414 1.574 0.00 0.00 0 -ATOM 161 H 1 1 -4.970 -1.873 1.381 0.00 0.00 0 -ATOM 162 H 1 1 -5.725 -0.564 1.177 0.00 0.00 0 -ATOM 163 O 1 1 -3.359 -2.322 5.035 0.00 0.00 0 -ATOM 164 H 1 1 -3.351 -3.250 4.637 0.00 0.00 0 -ATOM 165 H 1 1 -2.344 -2.054 4.890 0.00 0.00 0 -ATOM 166 O 1 1 -5.785 -1.333 4.431 0.00 0.00 0 -ATOM 167 H 1 1 -5.657 -1.396 3.497 0.00 0.00 0 -ATOM 168 H 1 1 -4.831 -1.697 4.858 0.00 0.00 0 -ATOM 169 O 1 1 -1.377 -6.663 1.910 0.00 0.00 0 -ATOM 170 H 1 1 -0.460 -6.243 1.827 0.00 0.00 0 -ATOM 171 H 1 1 -1.079 -7.606 2.037 0.00 0.00 0 -ATOM 172 O 1 1 0.885 -5.558 1.807 0.00 0.00 0 -ATOM 173 H 1 1 0.934 -5.675 2.775 0.00 0.00 0 -ATOM 174 H 1 1 1.780 -5.963 1.631 0.00 0.00 0 -ATOM 175 O 1 1 -1.394 -6.132 5.038 0.00 0.00 0 -ATOM 176 H 1 1 -2.308 -5.680 4.956 0.00 0.00 0 -ATOM 177 H 1 1 -1.262 -6.589 4.218 0.00 0.00 0 -ATOM 178 O 1 1 1.110 -5.354 4.572 0.00 0.00 0 -ATOM 179 H 1 1 0.199 -5.685 4.829 0.00 0.00 0 -ATOM 180 H 1 1 1.071 -4.364 4.625 0.00 0.00 0 -ATOM 181 O 1 1 1.018 -2.905 1.280 0.00 0.00 0 -ATOM 182 H 1 1 1.124 -2.707 0.257 0.00 0.00 0 -ATOM 183 H 1 1 1.145 -3.937 1.376 0.00 0.00 0 -ATOM 184 O 1 1 -1.188 -1.685 1.959 0.00 0.00 0 -ATOM 185 H 1 1 -0.405 -2.136 1.639 0.00 0.00 0 -ATOM 186 H 1 1 -1.056 -0.771 1.702 0.00 0.00 0 -ATOM 187 O 1 1 1.017 -2.773 4.986 0.00 0.00 0 -ATOM 188 H 1 1 0.234 -2.117 4.798 0.00 0.00 0 -ATOM 189 H 1 1 1.705 -2.097 4.693 0.00 0.00 0 -ATOM 190 O 1 1 -1.199 -1.234 4.544 0.00 0.00 0 -ATOM 191 H 1 1 -1.092 -1.363 3.494 0.00 0.00 0 -ATOM 192 H 1 1 -1.124 -0.267 4.595 0.00 0.00 0 -ATOM 193 O 1 1 3.215 -6.606 1.455 0.00 0.00 0 -ATOM 194 H 1 1 4.134 -6.342 1.817 0.00 0.00 0 -ATOM 195 H 1 1 3.076 -7.558 1.548 0.00 0.00 0 -ATOM 196 O 1 1 5.790 -5.539 1.848 0.00 0.00 0 -ATOM 197 H 1 1 5.846 -5.418 2.817 0.00 0.00 0 -ATOM 198 H 1 1 5.950 -4.592 1.581 0.00 0.00 0 -ATOM 199 O 1 1 3.418 -6.288 4.912 0.00 0.00 0 -ATOM 200 H 1 1 2.471 -5.964 4.796 0.00 0.00 0 -ATOM 201 H 1 1 3.317 -7.216 4.641 0.00 0.00 0 -ATOM 202 O 1 1 5.613 -4.966 4.388 0.00 0.00 0 -ATOM 203 H 1 1 4.758 -5.477 4.605 0.00 0.00 0 -ATOM 204 H 1 1 5.395 -4.016 4.653 0.00 0.00 0 -ATOM 205 O 1 1 5.781 -2.946 1.437 0.00 0.00 0 -ATOM 206 H 1 1 6.664 -2.393 1.557 0.00 0.00 0 -ATOM 207 H 1 1 5.075 -2.318 1.652 0.00 0.00 0 -ATOM 208 O 1 1 3.229 -1.345 1.954 0.00 0.00 0 -ATOM 209 H 1 1 2.609 -2.048 1.648 0.00 0.00 0 -ATOM 210 H 1 1 2.870 -1.237 2.895 0.00 0.00 0 -ATOM 211 O 1 1 5.261 -2.220 4.745 0.00 0.00 0 -ATOM 212 H 1 1 5.435 -2.466 5.620 0.00 0.00 0 -ATOM 213 H 1 1 6.188 -1.910 4.545 0.00 0.00 0 -ATOM 214 O 1 1 2.949 -1.150 4.618 0.00 0.00 0 -ATOM 215 H 1 1 3.922 -1.535 4.725 0.00 0.00 0 -ATOM 216 H 1 1 3.177 -0.149 4.669 0.00 0.00 0 -ATOM 217 O 1 1 -5.574 1.220 1.257 0.00 0.00 0 -ATOM 218 H 1 1 -5.699 1.343 0.280 0.00 0.00 0 -ATOM 219 H 1 1 -6.384 1.653 1.516 0.00 0.00 0 -ATOM 220 O 1 1 -3.337 2.372 1.848 0.00 0.00 0 -ATOM 221 H 1 1 -4.115 1.847 1.600 0.00 0.00 0 -ATOM 222 H 1 1 -2.613 1.776 1.596 0.00 0.00 0 -ATOM 223 O 1 1 -5.694 1.291 4.719 0.00 0.00 0 -ATOM 224 H 1 1 -5.864 0.345 4.540 0.00 0.00 0 -ATOM 225 H 1 1 -6.504 1.718 4.487 0.00 0.00 0 -ATOM 226 O 1 1 -3.620 2.862 4.489 0.00 0.00 0 -ATOM 227 H 1 1 -3.442 2.693 3.471 0.00 0.00 0 -ATOM 228 H 1 1 -4.448 2.401 4.550 0.00 0.00 0 -ATOM 229 O 1 1 -3.577 4.934 1.621 0.00 0.00 0 -ATOM 230 H 1 1 -3.394 4.994 0.633 0.00 0.00 0 -ATOM 231 H 1 1 -3.584 3.913 1.759 0.00 0.00 0 -ATOM 232 O 1 1 -5.819 6.300 1.892 0.00 0.00 0 -ATOM 233 H 1 1 -5.006 5.836 1.547 0.00 0.00 0 -ATOM 234 H 1 1 -5.689 6.307 2.888 0.00 0.00 0 -ATOM 235 O 1 1 -3.098 5.211 5.185 0.00 0.00 0 -ATOM 236 H 1 1 -3.074 4.949 6.113 0.00 0.00 0 -ATOM 237 H 1 1 -3.575 4.380 4.820 0.00 0.00 0 -ATOM 238 O 1 1 -5.391 6.527 4.345 0.00 0.00 0 -ATOM 239 H 1 1 -5.560 7.387 4.777 0.00 0.00 0 -ATOM 240 H 1 1 -4.578 6.100 4.600 0.00 0.00 0 -ATOM 241 O 1 1 -1.278 0.816 1.356 0.00 0.00 0 -ATOM 242 H 1 1 -1.078 1.049 0.474 0.00 0.00 0 -ATOM 243 H 1 1 -0.520 1.314 1.539 0.00 0.00 0 -ATOM 244 O 1 1 0.849 2.340 1.642 0.00 0.00 0 -ATOM 245 H 1 1 0.762 2.466 2.668 0.00 0.00 0 -ATOM 246 H 1 1 1.683 1.901 1.528 0.00 0.00 0 -ATOM 247 O 1 1 -1.081 1.701 4.668 0.00 0.00 0 -ATOM 248 H 1 1 -1.751 2.326 4.436 0.00 0.00 0 -ATOM 249 H 1 1 -0.185 2.125 4.651 0.00 0.00 0 -ATOM 250 O 1 1 1.132 2.869 4.192 0.00 0.00 0 -ATOM 251 H 1 1 1.144 3.831 4.481 0.00 0.00 0 -ATOM 252 H 1 1 1.975 2.491 4.441 0.00 0.00 0 -ATOM 253 O 1 1 1.184 4.966 1.039 0.00 0.00 0 -ATOM 254 H 1 1 1.104 4.024 1.287 0.00 0.00 0 -ATOM 255 H 1 1 0.296 5.334 1.273 0.00 0.00 0 -ATOM 256 O 1 1 -1.162 6.066 1.924 0.00 0.00 0 -ATOM 257 H 1 1 -2.031 5.637 1.930 0.00 0.00 0 -ATOM 258 H 1 1 -1.108 6.135 2.978 0.00 0.00 0 -ATOM 259 O 1 1 1.436 5.298 5.223 0.00 0.00 0 -ATOM 260 H 1 1 1.732 5.229 6.102 0.00 0.00 0 -ATOM 261 H 1 1 2.189 5.999 4.910 0.00 0.00 0 -ATOM 262 O 1 1 -1.061 6.517 4.481 0.00 0.00 0 -ATOM 263 H 1 1 -1.870 5.982 4.845 0.00 0.00 0 -ATOM 264 H 1 1 -0.381 5.988 4.923 0.00 0.00 0 -ATOM 265 O 1 1 3.176 1.193 1.446 0.00 0.00 0 -ATOM 266 H 1 1 3.265 1.048 0.458 0.00 0.00 0 -ATOM 267 H 1 1 3.146 0.215 1.712 0.00 0.00 0 -ATOM 268 O 1 1 5.785 2.385 1.973 0.00 0.00 0 -ATOM 269 H 1 1 4.962 1.910 1.797 0.00 0.00 0 -ATOM 270 H 1 1 5.737 3.199 1.406 0.00 0.00 0 -ATOM 271 O 1 1 3.455 1.357 5.004 0.00 0.00 0 -ATOM 272 H 1 1 3.521 1.228 6.017 0.00 0.00 0 -ATOM 273 H 1 1 4.195 1.964 4.882 0.00 0.00 0 -ATOM 274 O 1 1 5.749 2.780 4.463 0.00 0.00 0 -ATOM 275 H 1 1 5.639 2.699 3.413 0.00 0.00 0 -ATOM 276 H 1 1 5.916 3.724 4.575 0.00 0.00 0 -ATOM 277 O 1 1 5.574 5.086 1.227 0.00 0.00 0 -ATOM 278 H 1 1 5.783 5.461 0.334 0.00 0.00 0 -ATOM 279 H 1 1 6.381 5.549 1.583 0.00 0.00 0 -ATOM 280 O 1 1 3.185 6.488 1.705 0.00 0.00 0 -ATOM 281 H 1 1 2.571 5.839 1.430 0.00 0.00 0 -ATOM 282 H 1 1 3.952 5.917 1.596 0.00 0.00 0 -ATOM 283 O 1 1 5.691 5.479 4.765 0.00 0.00 0 -ATOM 284 H 1 1 5.789 5.623 5.776 0.00 0.00 0 -ATOM 285 H 1 1 6.472 5.865 4.448 0.00 0.00 0 -ATOM 286 O 1 1 3.382 6.733 4.342 0.00 0.00 0 -ATOM 287 H 1 1 3.316 6.599 3.348 0.00 0.00 0 -ATOM 288 H 1 1 4.196 6.233 4.461 0.00 0.00 0 -END -TITLE Step: 380 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.515 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.494 -6.457 -4.994 0.00 0.00 0 -ATOM 2 H 1 1 -4.847 -5.882 -4.617 0.00 0.00 0 -ATOM 3 H 1 1 -6.322 -6.000 -4.657 0.00 0.00 0 -ATOM 4 O 1 1 -3.178 -4.834 -4.492 0.00 0.00 0 -ATOM 5 H 1 1 -3.036 -4.757 -3.495 0.00 0.00 0 -ATOM 6 H 1 1 -3.238 -3.899 -4.754 0.00 0.00 0 -ATOM 7 O 1 1 -5.384 -5.992 -1.497 0.00 0.00 0 -ATOM 8 H 1 1 -6.249 -5.671 -1.615 0.00 0.00 0 -ATOM 9 H 1 1 -5.513 -6.289 -0.495 0.00 0.00 0 -ATOM 10 O 1 1 -2.989 -5.131 -1.909 0.00 0.00 0 -ATOM 11 H 1 1 -3.893 -5.650 -1.843 0.00 0.00 0 -ATOM 12 H 1 1 -3.237 -4.252 -1.551 0.00 0.00 0 -ATOM 13 O 1 1 -3.388 -2.210 -4.928 0.00 0.00 0 -ATOM 14 H 1 1 -2.451 -1.924 -4.721 0.00 0.00 0 -ATOM 15 H 1 1 -3.351 -2.177 -5.945 0.00 0.00 0 -ATOM 16 O 1 1 -5.947 -1.298 -4.593 0.00 0.00 0 -ATOM 17 H 1 1 -5.057 -1.669 -4.712 0.00 0.00 0 -ATOM 18 H 1 1 -5.828 -1.177 -3.635 0.00 0.00 0 -ATOM 19 O 1 1 -3.321 -2.547 -1.202 0.00 0.00 0 -ATOM 20 H 1 1 -2.549 -2.034 -1.438 0.00 0.00 0 -ATOM 21 H 1 1 -3.314 -2.580 -0.226 0.00 0.00 0 -ATOM 22 O 1 1 -5.717 -1.132 -2.070 0.00 0.00 0 -ATOM 23 H 1 1 -4.981 -1.641 -1.743 0.00 0.00 0 -ATOM 24 H 1 1 -6.490 -1.743 -1.772 0.00 0.00 0 -ATOM 25 O 1 1 -1.279 -6.679 -5.030 0.00 0.00 0 -ATOM 26 H 1 1 -2.030 -6.019 -4.836 0.00 0.00 0 -ATOM 27 H 1 1 -1.288 -6.551 -6.061 0.00 0.00 0 -ATOM 28 O 1 1 0.870 -5.093 -4.472 0.00 0.00 0 -ATOM 29 H 1 1 0.172 -5.647 -4.743 0.00 0.00 0 -ATOM 30 H 1 1 0.966 -5.200 -3.492 0.00 0.00 0 -ATOM 31 O 1 1 -1.079 -6.687 -1.019 0.00 0.00 0 -ATOM 32 H 1 1 -1.802 -6.043 -1.313 0.00 0.00 0 -ATOM 33 H 1 1 -1.237 -6.652 -0.023 0.00 0.00 0 -ATOM 34 O 1 1 1.056 -5.218 -1.981 0.00 0.00 0 -ATOM 35 H 1 1 0.343 -5.739 -1.464 0.00 0.00 0 -ATOM 36 H 1 1 1.883 -5.772 -1.725 0.00 0.00 0 -ATOM 37 O 1 1 1.253 -2.696 -4.907 0.00 0.00 0 -ATOM 38 H 1 1 1.179 -3.709 -4.756 0.00 0.00 0 -ATOM 39 H 1 1 1.142 -2.694 -5.855 0.00 0.00 0 -ATOM 40 O 1 1 -1.017 -1.166 -4.420 0.00 0.00 0 -ATOM 41 H 1 1 -0.178 -1.541 -4.649 0.00 0.00 0 -ATOM 42 H 1 1 -0.912 -1.155 -3.402 0.00 0.00 0 -ATOM 43 O 1 1 1.217 -2.682 -1.337 0.00 0.00 0 -ATOM 44 H 1 1 1.299 -3.495 -1.934 0.00 0.00 0 -ATOM 45 H 1 1 2.030 -2.234 -1.605 0.00 0.00 0 -ATOM 46 O 1 1 -0.864 -1.357 -1.901 0.00 0.00 0 -ATOM 47 H 1 1 -0.125 -1.804 -1.534 0.00 0.00 0 -ATOM 48 H 1 1 -0.660 -0.465 -1.589 0.00 0.00 0 -ATOM 49 O 1 1 3.410 -6.263 -4.960 0.00 0.00 0 -ATOM 50 H 1 1 2.567 -5.853 -4.928 0.00 0.00 0 -ATOM 51 H 1 1 3.379 -6.488 -5.883 0.00 0.00 0 -ATOM 52 O 1 1 5.819 -5.473 -4.323 0.00 0.00 0 -ATOM 53 H 1 1 4.984 -5.854 -4.633 0.00 0.00 0 -ATOM 54 H 1 1 5.638 -4.492 -4.593 0.00 0.00 0 -ATOM 55 O 1 1 3.527 -6.465 -1.333 0.00 0.00 0 -ATOM 56 H 1 1 3.448 -7.385 -1.550 0.00 0.00 0 -ATOM 57 H 1 1 3.538 -6.484 -0.369 0.00 0.00 0 -ATOM 58 O 1 1 5.769 -5.408 -1.892 0.00 0.00 0 -ATOM 59 H 1 1 5.836 -5.443 -2.976 0.00 0.00 0 -ATOM 60 H 1 1 4.861 -5.815 -1.747 0.00 0.00 0 -ATOM 61 O 1 1 5.591 -2.817 -5.146 0.00 0.00 0 -ATOM 62 H 1 1 6.448 -2.170 -5.013 0.00 0.00 0 -ATOM 63 H 1 1 4.896 -2.249 -4.637 0.00 0.00 0 -ATOM 64 O 1 1 3.572 -1.215 -4.214 0.00 0.00 0 -ATOM 65 H 1 1 2.668 -1.616 -4.497 0.00 0.00 0 -ATOM 66 H 1 1 3.539 -1.528 -3.258 0.00 0.00 0 -ATOM 67 O 1 1 6.081 -2.855 -1.325 0.00 0.00 0 -ATOM 68 H 1 1 6.051 -3.884 -1.306 0.00 0.00 0 -ATOM 69 H 1 1 5.780 -2.673 -0.418 0.00 0.00 0 -ATOM 70 O 1 1 3.474 -1.517 -1.761 0.00 0.00 0 -ATOM 71 H 1 1 4.414 -1.880 -1.681 0.00 0.00 0 -ATOM 72 H 1 1 3.577 -0.475 -1.616 0.00 0.00 0 -ATOM 73 O 1 1 -5.831 1.265 -5.158 0.00 0.00 0 -ATOM 74 H 1 1 -5.915 0.264 -4.954 0.00 0.00 0 -ATOM 75 H 1 1 -5.817 1.298 -6.123 0.00 0.00 0 -ATOM 76 O 1 1 -3.762 2.904 -4.196 0.00 0.00 0 -ATOM 77 H 1 1 -4.453 2.441 -4.648 0.00 0.00 0 -ATOM 78 H 1 1 -3.023 2.297 -4.515 0.00 0.00 0 -ATOM 79 O 1 1 -5.800 1.527 -1.304 0.00 0.00 0 -ATOM 80 H 1 1 -5.773 0.609 -1.730 0.00 0.00 0 -ATOM 81 H 1 1 -6.615 1.924 -1.591 0.00 0.00 0 -ATOM 82 O 1 1 -3.142 2.717 -1.619 0.00 0.00 0 -ATOM 83 H 1 1 -3.295 2.914 -2.605 0.00 0.00 0 -ATOM 84 H 1 1 -4.036 2.389 -1.413 0.00 0.00 0 -ATOM 85 O 1 1 -3.137 5.336 -4.582 0.00 0.00 0 -ATOM 86 H 1 1 -3.577 4.526 -4.361 0.00 0.00 0 -ATOM 87 H 1 1 -4.069 5.761 -4.542 0.00 0.00 0 -ATOM 88 O 1 1 -5.342 6.597 -4.476 0.00 0.00 0 -ATOM 89 H 1 1 -5.273 7.523 -4.869 0.00 0.00 0 -ATOM 90 H 1 1 -5.322 6.881 -3.533 0.00 0.00 0 -ATOM 91 O 1 1 -3.309 5.293 -0.978 0.00 0.00 0 -ATOM 92 H 1 1 -3.151 4.376 -1.296 0.00 0.00 0 -ATOM 93 H 1 1 -2.502 5.647 -1.420 0.00 0.00 0 -ATOM 94 O 1 1 -5.174 6.891 -1.902 0.00 0.00 0 -ATOM 95 H 1 1 -5.125 7.901 -1.616 0.00 0.00 0 -ATOM 96 H 1 1 -4.455 6.498 -1.320 0.00 0.00 0 -ATOM 97 O 1 1 -1.767 1.358 -5.154 0.00 0.00 0 -ATOM 98 H 1 1 -1.548 0.405 -4.888 0.00 0.00 0 -ATOM 99 H 1 1 -1.663 1.295 -6.179 0.00 0.00 0 -ATOM 100 O 1 1 1.082 2.397 -4.568 0.00 0.00 0 -ATOM 101 H 1 1 0.249 2.164 -5.015 0.00 0.00 0 -ATOM 102 H 1 1 1.079 3.408 -4.468 0.00 0.00 0 -ATOM 103 O 1 1 -0.769 1.116 -1.276 0.00 0.00 0 -ATOM 104 H 1 1 -1.479 1.731 -1.490 0.00 0.00 0 -ATOM 105 H 1 1 -0.019 1.567 -1.679 0.00 0.00 0 -ATOM 106 O 1 1 1.612 2.293 -2.068 0.00 0.00 0 -ATOM 107 H 1 1 1.392 2.462 -3.011 0.00 0.00 0 -ATOM 108 H 1 1 1.736 3.259 -1.774 0.00 0.00 0 -ATOM 109 O 1 1 1.023 4.867 -4.527 0.00 0.00 0 -ATOM 110 H 1 1 0.241 5.558 -4.503 0.00 0.00 0 -ATOM 111 H 1 1 1.756 5.494 -4.353 0.00 0.00 0 -ATOM 112 O 1 1 -0.990 6.589 -4.272 0.00 0.00 0 -ATOM 113 H 1 1 -1.264 7.522 -4.651 0.00 0.00 0 -ATOM 114 H 1 1 -1.869 6.088 -4.508 0.00 0.00 0 -ATOM 115 O 1 1 1.375 5.012 -1.558 0.00 0.00 0 -ATOM 116 H 1 1 0.500 5.405 -1.768 0.00 0.00 0 -ATOM 117 H 1 1 1.300 5.028 -0.615 0.00 0.00 0 -ATOM 118 O 1 1 -0.939 6.418 -1.732 0.00 0.00 0 -ATOM 119 H 1 1 -1.028 7.374 -1.613 0.00 0.00 0 -ATOM 120 H 1 1 -0.876 6.442 -2.781 0.00 0.00 0 -ATOM 121 O 1 1 3.619 1.383 -4.858 0.00 0.00 0 -ATOM 122 H 1 1 3.599 0.421 -4.454 0.00 0.00 0 -ATOM 123 H 1 1 2.764 1.692 -4.800 0.00 0.00 0 -ATOM 124 O 1 1 5.660 2.975 -4.326 0.00 0.00 0 -ATOM 125 H 1 1 6.211 2.205 -4.547 0.00 0.00 0 -ATOM 126 H 1 1 4.780 2.536 -4.509 0.00 0.00 0 -ATOM 127 O 1 1 3.507 0.978 -1.215 0.00 0.00 0 -ATOM 128 H 1 1 2.726 1.535 -1.573 0.00 0.00 0 -ATOM 129 H 1 1 4.017 1.882 -1.291 0.00 0.00 0 -ATOM 130 O 1 1 5.336 2.930 -1.732 0.00 0.00 0 -ATOM 131 H 1 1 5.575 3.101 -2.703 0.00 0.00 0 -ATOM 132 H 1 1 5.509 3.841 -1.532 0.00 0.00 0 -ATOM 133 O 1 1 5.698 5.548 -5.129 0.00 0.00 0 -ATOM 134 H 1 1 6.435 5.879 -4.583 0.00 0.00 0 -ATOM 135 H 1 1 5.716 4.606 -4.751 0.00 0.00 0 -ATOM 136 O 1 1 3.328 6.497 -4.550 0.00 0.00 0 -ATOM 137 H 1 1 3.377 7.386 -4.830 0.00 0.00 0 -ATOM 138 H 1 1 4.208 6.092 -4.883 0.00 0.00 0 -ATOM 139 O 1 1 5.956 5.724 -1.152 0.00 0.00 0 -ATOM 140 H 1 1 6.810 6.136 -1.498 0.00 0.00 0 -ATOM 141 H 1 1 5.254 6.210 -1.500 0.00 0.00 0 -ATOM 142 O 1 1 3.389 6.527 -2.102 0.00 0.00 0 -ATOM 143 H 1 1 2.665 5.931 -1.780 0.00 0.00 0 -ATOM 144 H 1 1 3.138 6.499 -3.084 0.00 0.00 0 -ATOM 145 O 1 1 -5.698 -6.811 0.852 0.00 0.00 0 -ATOM 146 H 1 1 -6.549 -6.531 1.336 0.00 0.00 0 -ATOM 147 H 1 1 -5.774 -7.831 1.036 0.00 0.00 0 -ATOM 148 O 1 1 -3.718 -5.471 1.584 0.00 0.00 0 -ATOM 149 H 1 1 -4.559 -5.973 1.326 0.00 0.00 0 -ATOM 150 H 1 1 -2.956 -6.080 1.508 0.00 0.00 0 -ATOM 151 O 1 1 -5.726 -6.463 4.889 0.00 0.00 0 -ATOM 152 H 1 1 -5.704 -6.338 5.867 0.00 0.00 0 -ATOM 153 H 1 1 -6.471 -5.894 4.608 0.00 0.00 0 -ATOM 154 O 1 1 -3.532 -5.077 4.177 0.00 0.00 0 -ATOM 155 H 1 1 -3.610 -5.190 3.194 0.00 0.00 0 -ATOM 156 H 1 1 -4.221 -5.687 4.521 0.00 0.00 0 -ATOM 157 O 1 1 -3.551 -2.566 1.424 0.00 0.00 0 -ATOM 158 H 1 1 -3.390 -3.507 1.547 0.00 0.00 0 -ATOM 159 H 1 1 -2.761 -2.142 1.756 0.00 0.00 0 -ATOM 160 O 1 1 -5.862 -1.406 1.579 0.00 0.00 0 -ATOM 161 H 1 1 -4.954 -1.860 1.412 0.00 0.00 0 -ATOM 162 H 1 1 -5.715 -0.537 1.207 0.00 0.00 0 -ATOM 163 O 1 1 -3.347 -2.329 5.051 0.00 0.00 0 -ATOM 164 H 1 1 -3.329 -3.232 4.713 0.00 0.00 0 -ATOM 165 H 1 1 -2.390 -2.058 4.959 0.00 0.00 0 -ATOM 166 O 1 1 -5.791 -1.349 4.433 0.00 0.00 0 -ATOM 167 H 1 1 -5.601 -1.375 3.445 0.00 0.00 0 -ATOM 168 H 1 1 -4.918 -1.694 4.826 0.00 0.00 0 -ATOM 169 O 1 1 -1.357 -6.654 1.895 0.00 0.00 0 -ATOM 170 H 1 1 -0.422 -6.242 1.808 0.00 0.00 0 -ATOM 171 H 1 1 -1.084 -7.612 1.994 0.00 0.00 0 -ATOM 172 O 1 1 0.885 -5.566 1.822 0.00 0.00 0 -ATOM 173 H 1 1 0.871 -5.615 2.770 0.00 0.00 0 -ATOM 174 H 1 1 1.779 -5.946 1.602 0.00 0.00 0 -ATOM 175 O 1 1 -1.378 -6.135 5.039 0.00 0.00 0 -ATOM 176 H 1 1 -2.290 -5.665 4.923 0.00 0.00 0 -ATOM 177 H 1 1 -1.375 -6.615 4.227 0.00 0.00 0 -ATOM 178 O 1 1 1.105 -5.360 4.550 0.00 0.00 0 -ATOM 179 H 1 1 0.183 -5.601 4.831 0.00 0.00 0 -ATOM 180 H 1 1 1.040 -4.345 4.662 0.00 0.00 0 -ATOM 181 O 1 1 1.013 -2.897 1.274 0.00 0.00 0 -ATOM 182 H 1 1 1.154 -2.705 0.366 0.00 0.00 0 -ATOM 183 H 1 1 1.071 -3.823 1.391 0.00 0.00 0 -ATOM 184 O 1 1 -1.210 -1.690 1.969 0.00 0.00 0 -ATOM 185 H 1 1 -0.262 -2.097 1.695 0.00 0.00 0 -ATOM 186 H 1 1 -1.121 -0.695 1.683 0.00 0.00 0 -ATOM 187 O 1 1 1.006 -2.767 4.985 0.00 0.00 0 -ATOM 188 H 1 1 0.214 -2.137 4.850 0.00 0.00 0 -ATOM 189 H 1 1 1.694 -2.092 4.780 0.00 0.00 0 -ATOM 190 O 1 1 -1.198 -1.231 4.527 0.00 0.00 0 -ATOM 191 H 1 1 -1.131 -1.386 3.578 0.00 0.00 0 -ATOM 192 H 1 1 -1.071 -0.337 4.639 0.00 0.00 0 -ATOM 193 O 1 1 3.220 -6.611 1.459 0.00 0.00 0 -ATOM 194 H 1 1 4.085 -6.408 1.725 0.00 0.00 0 -ATOM 195 H 1 1 3.131 -7.635 1.507 0.00 0.00 0 -ATOM 196 O 1 1 5.798 -5.530 1.848 0.00 0.00 0 -ATOM 197 H 1 1 5.815 -5.410 2.836 0.00 0.00 0 -ATOM 198 H 1 1 5.910 -4.626 1.581 0.00 0.00 0 -ATOM 199 O 1 1 3.429 -6.298 4.912 0.00 0.00 0 -ATOM 200 H 1 1 2.443 -5.984 4.873 0.00 0.00 0 -ATOM 201 H 1 1 3.298 -7.227 4.624 0.00 0.00 0 -ATOM 202 O 1 1 5.625 -4.969 4.395 0.00 0.00 0 -ATOM 203 H 1 1 4.811 -5.423 4.635 0.00 0.00 0 -ATOM 204 H 1 1 5.371 -4.032 4.625 0.00 0.00 0 -ATOM 205 O 1 1 5.770 -2.940 1.437 0.00 0.00 0 -ATOM 206 H 1 1 6.575 -2.449 1.543 0.00 0.00 0 -ATOM 207 H 1 1 5.053 -2.373 1.772 0.00 0.00 0 -ATOM 208 O 1 1 3.227 -1.325 1.956 0.00 0.00 0 -ATOM 209 H 1 1 2.621 -2.020 1.687 0.00 0.00 0 -ATOM 210 H 1 1 2.912 -1.179 2.878 0.00 0.00 0 -ATOM 211 O 1 1 5.264 -2.225 4.732 0.00 0.00 0 -ATOM 212 H 1 1 5.491 -2.519 5.693 0.00 0.00 0 -ATOM 213 H 1 1 6.166 -1.919 4.558 0.00 0.00 0 -ATOM 214 O 1 1 2.944 -1.136 4.613 0.00 0.00 0 -ATOM 215 H 1 1 3.843 -1.606 4.695 0.00 0.00 0 -ATOM 216 H 1 1 3.251 -0.196 4.656 0.00 0.00 0 -ATOM 217 O 1 1 -5.577 1.206 1.264 0.00 0.00 0 -ATOM 218 H 1 1 -5.727 1.329 0.263 0.00 0.00 0 -ATOM 219 H 1 1 -6.441 1.671 1.533 0.00 0.00 0 -ATOM 220 O 1 1 -3.330 2.371 1.853 0.00 0.00 0 -ATOM 221 H 1 1 -4.155 1.869 1.610 0.00 0.00 0 -ATOM 222 H 1 1 -2.575 1.771 1.619 0.00 0.00 0 -ATOM 223 O 1 1 -5.684 1.283 4.724 0.00 0.00 0 -ATOM 224 H 1 1 -5.824 0.328 4.538 0.00 0.00 0 -ATOM 225 H 1 1 -6.499 1.707 4.483 0.00 0.00 0 -ATOM 226 O 1 1 -3.624 2.850 4.478 0.00 0.00 0 -ATOM 227 H 1 1 -3.440 2.784 3.498 0.00 0.00 0 -ATOM 228 H 1 1 -4.548 2.358 4.508 0.00 0.00 0 -ATOM 229 O 1 1 -3.569 4.937 1.625 0.00 0.00 0 -ATOM 230 H 1 1 -3.443 4.979 0.627 0.00 0.00 0 -ATOM 231 H 1 1 -3.611 3.931 1.759 0.00 0.00 0 -ATOM 232 O 1 1 -5.836 6.282 1.899 0.00 0.00 0 -ATOM 233 H 1 1 -5.002 5.806 1.619 0.00 0.00 0 -ATOM 234 H 1 1 -5.689 6.343 2.858 0.00 0.00 0 -ATOM 235 O 1 1 -3.095 5.217 5.186 0.00 0.00 0 -ATOM 236 H 1 1 -3.135 4.970 6.142 0.00 0.00 0 -ATOM 237 H 1 1 -3.566 4.368 4.854 0.00 0.00 0 -ATOM 238 O 1 1 -5.394 6.525 4.361 0.00 0.00 0 -ATOM 239 H 1 1 -5.442 7.378 4.768 0.00 0.00 0 -ATOM 240 H 1 1 -4.480 6.131 4.546 0.00 0.00 0 -ATOM 241 O 1 1 -1.280 0.822 1.349 0.00 0.00 0 -ATOM 242 H 1 1 -1.022 1.057 0.426 0.00 0.00 0 -ATOM 243 H 1 1 -0.483 1.325 1.483 0.00 0.00 0 -ATOM 244 O 1 1 0.833 2.352 1.643 0.00 0.00 0 -ATOM 245 H 1 1 0.767 2.503 2.565 0.00 0.00 0 -ATOM 246 H 1 1 1.798 1.970 1.600 0.00 0.00 0 -ATOM 247 O 1 1 -1.113 1.707 4.666 0.00 0.00 0 -ATOM 248 H 1 1 -1.844 2.305 4.388 0.00 0.00 0 -ATOM 249 H 1 1 -0.184 2.099 4.607 0.00 0.00 0 -ATOM 250 O 1 1 1.118 2.871 4.196 0.00 0.00 0 -ATOM 251 H 1 1 1.158 3.831 4.481 0.00 0.00 0 -ATOM 252 H 1 1 1.955 2.456 4.444 0.00 0.00 0 -ATOM 253 O 1 1 1.161 4.961 1.044 0.00 0.00 0 -ATOM 254 H 1 1 1.041 4.020 1.261 0.00 0.00 0 -ATOM 255 H 1 1 0.368 5.386 1.284 0.00 0.00 0 -ATOM 256 O 1 1 -1.155 6.077 1.938 0.00 0.00 0 -ATOM 257 H 1 1 -2.024 5.672 1.836 0.00 0.00 0 -ATOM 258 H 1 1 -1.121 6.128 2.957 0.00 0.00 0 -ATOM 259 O 1 1 1.429 5.300 5.217 0.00 0.00 0 -ATOM 260 H 1 1 1.694 5.248 6.230 0.00 0.00 0 -ATOM 261 H 1 1 2.202 5.963 4.930 0.00 0.00 0 -ATOM 262 O 1 1 -1.043 6.530 4.465 0.00 0.00 0 -ATOM 263 H 1 1 -1.863 5.965 4.844 0.00 0.00 0 -ATOM 264 H 1 1 -0.396 6.083 4.979 0.00 0.00 0 -ATOM 265 O 1 1 3.189 1.199 1.434 0.00 0.00 0 -ATOM 266 H 1 1 3.297 0.972 0.491 0.00 0.00 0 -ATOM 267 H 1 1 3.097 0.184 1.720 0.00 0.00 0 -ATOM 268 O 1 1 5.792 2.373 1.987 0.00 0.00 0 -ATOM 269 H 1 1 4.909 1.899 1.826 0.00 0.00 0 -ATOM 270 H 1 1 5.724 3.199 1.422 0.00 0.00 0 -ATOM 271 O 1 1 3.450 1.331 4.997 0.00 0.00 0 -ATOM 272 H 1 1 3.538 1.192 6.002 0.00 0.00 0 -ATOM 273 H 1 1 4.214 1.955 4.847 0.00 0.00 0 -ATOM 274 O 1 1 5.757 2.796 4.472 0.00 0.00 0 -ATOM 275 H 1 1 5.744 2.636 3.492 0.00 0.00 0 -ATOM 276 H 1 1 5.915 3.749 4.627 0.00 0.00 0 -ATOM 277 O 1 1 5.591 5.084 1.211 0.00 0.00 0 -ATOM 278 H 1 1 5.851 5.399 0.288 0.00 0.00 0 -ATOM 279 H 1 1 6.409 5.544 1.567 0.00 0.00 0 -ATOM 280 O 1 1 3.195 6.495 1.695 0.00 0.00 0 -ATOM 281 H 1 1 2.516 5.804 1.538 0.00 0.00 0 -ATOM 282 H 1 1 4.061 5.874 1.545 0.00 0.00 0 -ATOM 283 O 1 1 5.666 5.492 4.757 0.00 0.00 0 -ATOM 284 H 1 1 5.833 5.605 5.756 0.00 0.00 0 -ATOM 285 H 1 1 6.533 5.861 4.461 0.00 0.00 0 -ATOM 286 O 1 1 3.368 6.725 4.319 0.00 0.00 0 -ATOM 287 H 1 1 3.274 6.597 3.424 0.00 0.00 0 -ATOM 288 H 1 1 4.265 6.185 4.535 0.00 0.00 0 -END -TITLE Step: 390 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.524 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.487 -6.466 -4.997 0.00 0.00 0 -ATOM 2 H 1 1 -4.820 -5.839 -4.653 0.00 0.00 0 -ATOM 3 H 1 1 -6.294 -6.070 -4.728 0.00 0.00 0 -ATOM 4 O 1 1 -3.182 -4.843 -4.502 0.00 0.00 0 -ATOM 5 H 1 1 -2.967 -4.701 -3.503 0.00 0.00 0 -ATOM 6 H 1 1 -3.224 -3.882 -4.698 0.00 0.00 0 -ATOM 7 O 1 1 -5.391 -6.008 -1.490 0.00 0.00 0 -ATOM 8 H 1 1 -6.309 -5.635 -1.491 0.00 0.00 0 -ATOM 9 H 1 1 -5.460 -6.298 -0.457 0.00 0.00 0 -ATOM 10 O 1 1 -2.984 -5.118 -1.928 0.00 0.00 0 -ATOM 11 H 1 1 -3.845 -5.620 -1.823 0.00 0.00 0 -ATOM 12 H 1 1 -3.231 -4.237 -1.548 0.00 0.00 0 -ATOM 13 O 1 1 -3.395 -2.217 -4.931 0.00 0.00 0 -ATOM 14 H 1 1 -2.512 -1.944 -4.667 0.00 0.00 0 -ATOM 15 H 1 1 -3.340 -2.152 -5.991 0.00 0.00 0 -ATOM 16 O 1 1 -5.957 -1.270 -4.587 0.00 0.00 0 -ATOM 17 H 1 1 -5.043 -1.663 -4.767 0.00 0.00 0 -ATOM 18 H 1 1 -5.803 -1.135 -3.699 0.00 0.00 0 -ATOM 19 O 1 1 -3.325 -2.528 -1.211 0.00 0.00 0 -ATOM 20 H 1 1 -2.513 -2.002 -1.464 0.00 0.00 0 -ATOM 21 H 1 1 -3.383 -2.547 -0.207 0.00 0.00 0 -ATOM 22 O 1 1 -5.723 -1.127 -2.080 0.00 0.00 0 -ATOM 23 H 1 1 -4.976 -1.580 -1.761 0.00 0.00 0 -ATOM 24 H 1 1 -6.454 -1.676 -1.779 0.00 0.00 0 -ATOM 25 O 1 1 -1.286 -6.686 -5.045 0.00 0.00 0 -ATOM 26 H 1 1 -1.969 -5.968 -4.835 0.00 0.00 0 -ATOM 27 H 1 1 -1.319 -6.577 -6.019 0.00 0.00 0 -ATOM 28 O 1 1 0.869 -5.101 -4.477 0.00 0.00 0 -ATOM 29 H 1 1 0.094 -5.638 -4.708 0.00 0.00 0 -ATOM 30 H 1 1 0.929 -5.118 -3.418 0.00 0.00 0 -ATOM 31 O 1 1 -1.078 -6.686 -1.010 0.00 0.00 0 -ATOM 32 H 1 1 -1.845 -6.071 -1.301 0.00 0.00 0 -ATOM 33 H 1 1 -1.209 -6.718 0.004 0.00 0.00 0 -ATOM 34 O 1 1 1.056 -5.221 -1.973 0.00 0.00 0 -ATOM 35 H 1 1 0.359 -5.667 -1.435 0.00 0.00 0 -ATOM 36 H 1 1 1.902 -5.828 -1.741 0.00 0.00 0 -ATOM 37 O 1 1 1.234 -2.695 -4.927 0.00 0.00 0 -ATOM 38 H 1 1 1.126 -3.671 -4.784 0.00 0.00 0 -ATOM 39 H 1 1 1.122 -2.713 -5.906 0.00 0.00 0 -ATOM 40 O 1 1 -1.013 -1.163 -4.409 0.00 0.00 0 -ATOM 41 H 1 1 -0.127 -1.558 -4.633 0.00 0.00 0 -ATOM 42 H 1 1 -0.942 -1.125 -3.451 0.00 0.00 0 -ATOM 43 O 1 1 1.226 -2.671 -1.340 0.00 0.00 0 -ATOM 44 H 1 1 1.311 -3.478 -1.882 0.00 0.00 0 -ATOM 45 H 1 1 2.093 -2.245 -1.553 0.00 0.00 0 -ATOM 46 O 1 1 -0.885 -1.366 -1.891 0.00 0.00 0 -ATOM 47 H 1 1 -0.043 -1.810 -1.595 0.00 0.00 0 -ATOM 48 H 1 1 -0.729 -0.386 -1.605 0.00 0.00 0 -ATOM 49 O 1 1 3.418 -6.247 -4.967 0.00 0.00 0 -ATOM 50 H 1 1 2.516 -5.837 -4.934 0.00 0.00 0 -ATOM 51 H 1 1 3.385 -6.512 -5.887 0.00 0.00 0 -ATOM 52 O 1 1 5.829 -5.475 -4.323 0.00 0.00 0 -ATOM 53 H 1 1 4.945 -5.935 -4.694 0.00 0.00 0 -ATOM 54 H 1 1 5.657 -4.539 -4.685 0.00 0.00 0 -ATOM 55 O 1 1 3.540 -6.484 -1.313 0.00 0.00 0 -ATOM 56 H 1 1 3.412 -7.490 -1.511 0.00 0.00 0 -ATOM 57 H 1 1 3.578 -6.477 -0.327 0.00 0.00 0 -ATOM 58 O 1 1 5.767 -5.410 -1.898 0.00 0.00 0 -ATOM 59 H 1 1 5.793 -5.440 -2.937 0.00 0.00 0 -ATOM 60 H 1 1 4.876 -5.818 -1.712 0.00 0.00 0 -ATOM 61 O 1 1 5.593 -2.795 -5.164 0.00 0.00 0 -ATOM 62 H 1 1 6.388 -2.133 -5.034 0.00 0.00 0 -ATOM 63 H 1 1 4.927 -2.255 -4.614 0.00 0.00 0 -ATOM 64 O 1 1 3.566 -1.213 -4.214 0.00 0.00 0 -ATOM 65 H 1 1 2.681 -1.647 -4.535 0.00 0.00 0 -ATOM 66 H 1 1 3.652 -1.487 -3.267 0.00 0.00 0 -ATOM 67 O 1 1 6.087 -2.858 -1.321 0.00 0.00 0 -ATOM 68 H 1 1 6.060 -3.828 -1.354 0.00 0.00 0 -ATOM 69 H 1 1 5.810 -2.694 -0.428 0.00 0.00 0 -ATOM 70 O 1 1 3.476 -1.517 -1.766 0.00 0.00 0 -ATOM 71 H 1 1 4.472 -1.873 -1.621 0.00 0.00 0 -ATOM 72 H 1 1 3.612 -0.541 -1.567 0.00 0.00 0 -ATOM 73 O 1 1 -5.825 1.244 -5.162 0.00 0.00 0 -ATOM 74 H 1 1 -5.922 0.307 -4.976 0.00 0.00 0 -ATOM 75 H 1 1 -5.781 1.336 -6.100 0.00 0.00 0 -ATOM 76 O 1 1 -3.766 2.912 -4.175 0.00 0.00 0 -ATOM 77 H 1 1 -4.506 2.370 -4.609 0.00 0.00 0 -ATOM 78 H 1 1 -3.017 2.287 -4.436 0.00 0.00 0 -ATOM 79 O 1 1 -5.812 1.532 -1.308 0.00 0.00 0 -ATOM 80 H 1 1 -5.767 0.613 -1.652 0.00 0.00 0 -ATOM 81 H 1 1 -6.642 1.907 -1.643 0.00 0.00 0 -ATOM 82 O 1 1 -3.135 2.729 -1.623 0.00 0.00 0 -ATOM 83 H 1 1 -3.238 2.999 -2.632 0.00 0.00 0 -ATOM 84 H 1 1 -4.049 2.385 -1.417 0.00 0.00 0 -ATOM 85 O 1 1 -3.131 5.330 -4.582 0.00 0.00 0 -ATOM 86 H 1 1 -3.518 4.490 -4.342 0.00 0.00 0 -ATOM 87 H 1 1 -3.954 5.783 -4.545 0.00 0.00 0 -ATOM 88 O 1 1 -5.341 6.592 -4.496 0.00 0.00 0 -ATOM 89 H 1 1 -5.291 7.460 -4.776 0.00 0.00 0 -ATOM 90 H 1 1 -5.303 6.862 -3.598 0.00 0.00 0 -ATOM 91 O 1 1 -3.287 5.294 -0.956 0.00 0.00 0 -ATOM 92 H 1 1 -3.184 4.404 -1.290 0.00 0.00 0 -ATOM 93 H 1 1 -2.515 5.604 -1.341 0.00 0.00 0 -ATOM 94 O 1 1 -5.166 6.900 -1.909 0.00 0.00 0 -ATOM 95 H 1 1 -5.168 7.861 -1.652 0.00 0.00 0 -ATOM 96 H 1 1 -4.425 6.490 -1.288 0.00 0.00 0 -ATOM 97 O 1 1 -1.763 1.357 -5.176 0.00 0.00 0 -ATOM 98 H 1 1 -1.550 0.485 -4.903 0.00 0.00 0 -ATOM 99 H 1 1 -1.636 1.256 -6.115 0.00 0.00 0 -ATOM 100 O 1 1 1.091 2.396 -4.552 0.00 0.00 0 -ATOM 101 H 1 1 0.309 2.135 -4.999 0.00 0.00 0 -ATOM 102 H 1 1 1.071 3.394 -4.487 0.00 0.00 0 -ATOM 103 O 1 1 -0.755 1.095 -1.282 0.00 0.00 0 -ATOM 104 H 1 1 -1.511 1.722 -1.527 0.00 0.00 0 -ATOM 105 H 1 1 0.027 1.557 -1.625 0.00 0.00 0 -ATOM 106 O 1 1 1.602 2.291 -2.086 0.00 0.00 0 -ATOM 107 H 1 1 1.347 2.403 -3.054 0.00 0.00 0 -ATOM 108 H 1 1 1.694 3.188 -1.759 0.00 0.00 0 -ATOM 109 O 1 1 1.025 4.879 -4.536 0.00 0.00 0 -ATOM 110 H 1 1 0.253 5.548 -4.537 0.00 0.00 0 -ATOM 111 H 1 1 1.826 5.495 -4.392 0.00 0.00 0 -ATOM 112 O 1 1 -0.983 6.580 -4.257 0.00 0.00 0 -ATOM 113 H 1 1 -1.239 7.507 -4.627 0.00 0.00 0 -ATOM 114 H 1 1 -1.830 6.113 -4.506 0.00 0.00 0 -ATOM 115 O 1 1 1.379 5.014 -1.547 0.00 0.00 0 -ATOM 116 H 1 1 0.498 5.386 -1.749 0.00 0.00 0 -ATOM 117 H 1 1 1.349 5.023 -0.567 0.00 0.00 0 -ATOM 118 O 1 1 -0.934 6.407 -1.743 0.00 0.00 0 -ATOM 119 H 1 1 -1.024 7.293 -1.592 0.00 0.00 0 -ATOM 120 H 1 1 -0.947 6.498 -2.743 0.00 0.00 0 -ATOM 121 O 1 1 3.612 1.393 -4.873 0.00 0.00 0 -ATOM 122 H 1 1 3.661 0.504 -4.473 0.00 0.00 0 -ATOM 123 H 1 1 2.599 1.736 -4.752 0.00 0.00 0 -ATOM 124 O 1 1 5.654 2.986 -4.325 0.00 0.00 0 -ATOM 125 H 1 1 6.217 2.274 -4.583 0.00 0.00 0 -ATOM 126 H 1 1 4.807 2.498 -4.497 0.00 0.00 0 -ATOM 127 O 1 1 3.504 0.961 -1.200 0.00 0.00 0 -ATOM 128 H 1 1 2.780 1.497 -1.595 0.00 0.00 0 -ATOM 129 H 1 1 4.030 1.714 -1.269 0.00 0.00 0 -ATOM 130 O 1 1 5.329 2.942 -1.745 0.00 0.00 0 -ATOM 131 H 1 1 5.546 3.090 -2.707 0.00 0.00 0 -ATOM 132 H 1 1 5.514 3.883 -1.541 0.00 0.00 0 -ATOM 133 O 1 1 5.691 5.547 -5.133 0.00 0.00 0 -ATOM 134 H 1 1 6.396 5.863 -4.599 0.00 0.00 0 -ATOM 135 H 1 1 5.641 4.655 -4.746 0.00 0.00 0 -ATOM 136 O 1 1 3.315 6.499 -4.568 0.00 0.00 0 -ATOM 137 H 1 1 3.393 7.468 -4.842 0.00 0.00 0 -ATOM 138 H 1 1 4.194 6.026 -4.929 0.00 0.00 0 -ATOM 139 O 1 1 5.958 5.705 -1.167 0.00 0.00 0 -ATOM 140 H 1 1 6.753 6.081 -1.589 0.00 0.00 0 -ATOM 141 H 1 1 5.217 6.226 -1.527 0.00 0.00 0 -ATOM 142 O 1 1 3.386 6.519 -2.091 0.00 0.00 0 -ATOM 143 H 1 1 2.632 5.939 -1.785 0.00 0.00 0 -ATOM 144 H 1 1 3.167 6.527 -3.059 0.00 0.00 0 -ATOM 145 O 1 1 -5.693 -6.814 0.851 0.00 0.00 0 -ATOM 146 H 1 1 -6.535 -6.540 1.314 0.00 0.00 0 -ATOM 147 H 1 1 -5.742 -7.803 1.045 0.00 0.00 0 -ATOM 148 O 1 1 -3.705 -5.471 1.577 0.00 0.00 0 -ATOM 149 H 1 1 -4.516 -6.016 1.388 0.00 0.00 0 -ATOM 150 H 1 1 -2.969 -6.068 1.568 0.00 0.00 0 -ATOM 151 O 1 1 -5.722 -6.449 4.871 0.00 0.00 0 -ATOM 152 H 1 1 -5.761 -6.366 5.781 0.00 0.00 0 -ATOM 153 H 1 1 -6.431 -5.862 4.689 0.00 0.00 0 -ATOM 154 O 1 1 -3.539 -5.082 4.182 0.00 0.00 0 -ATOM 155 H 1 1 -3.671 -5.106 3.206 0.00 0.00 0 -ATOM 156 H 1 1 -4.219 -5.699 4.562 0.00 0.00 0 -ATOM 157 O 1 1 -3.566 -2.569 1.424 0.00 0.00 0 -ATOM 158 H 1 1 -3.517 -3.479 1.504 0.00 0.00 0 -ATOM 159 H 1 1 -2.700 -2.105 1.750 0.00 0.00 0 -ATOM 160 O 1 1 -5.857 -1.401 1.587 0.00 0.00 0 -ATOM 161 H 1 1 -4.971 -1.813 1.468 0.00 0.00 0 -ATOM 162 H 1 1 -5.683 -0.455 1.247 0.00 0.00 0 -ATOM 163 O 1 1 -3.339 -2.340 5.074 0.00 0.00 0 -ATOM 164 H 1 1 -3.303 -3.241 4.776 0.00 0.00 0 -ATOM 165 H 1 1 -2.437 -2.022 4.989 0.00 0.00 0 -ATOM 166 O 1 1 -5.795 -1.366 4.435 0.00 0.00 0 -ATOM 167 H 1 1 -5.555 -1.376 3.453 0.00 0.00 0 -ATOM 168 H 1 1 -5.027 -1.687 4.762 0.00 0.00 0 -ATOM 169 O 1 1 -1.339 -6.652 1.880 0.00 0.00 0 -ATOM 170 H 1 1 -0.430 -6.237 1.795 0.00 0.00 0 -ATOM 171 H 1 1 -1.124 -7.576 1.951 0.00 0.00 0 -ATOM 172 O 1 1 0.888 -5.576 1.834 0.00 0.00 0 -ATOM 173 H 1 1 0.858 -5.538 2.830 0.00 0.00 0 -ATOM 174 H 1 1 1.790 -5.937 1.594 0.00 0.00 0 -ATOM 175 O 1 1 -1.365 -6.132 5.044 0.00 0.00 0 -ATOM 176 H 1 1 -2.210 -5.662 4.853 0.00 0.00 0 -ATOM 177 H 1 1 -1.498 -6.684 4.216 0.00 0.00 0 -ATOM 178 O 1 1 1.096 -5.364 4.533 0.00 0.00 0 -ATOM 179 H 1 1 0.178 -5.517 4.846 0.00 0.00 0 -ATOM 180 H 1 1 1.017 -4.365 4.708 0.00 0.00 0 -ATOM 181 O 1 1 1.008 -2.880 1.278 0.00 0.00 0 -ATOM 182 H 1 1 1.189 -2.743 0.357 0.00 0.00 0 -ATOM 183 H 1 1 0.976 -3.816 1.388 0.00 0.00 0 -ATOM 184 O 1 1 -1.223 -1.691 1.981 0.00 0.00 0 -ATOM 185 H 1 1 -0.213 -2.033 1.767 0.00 0.00 0 -ATOM 186 H 1 1 -1.202 -0.679 1.672 0.00 0.00 0 -ATOM 187 O 1 1 0.988 -2.759 4.988 0.00 0.00 0 -ATOM 188 H 1 1 0.234 -2.211 4.913 0.00 0.00 0 -ATOM 189 H 1 1 1.733 -2.095 4.863 0.00 0.00 0 -ATOM 190 O 1 1 -1.192 -1.240 4.517 0.00 0.00 0 -ATOM 191 H 1 1 -1.200 -1.397 3.591 0.00 0.00 0 -ATOM 192 H 1 1 -1.014 -0.256 4.668 0.00 0.00 0 -ATOM 193 O 1 1 3.221 -6.614 1.459 0.00 0.00 0 -ATOM 194 H 1 1 4.134 -6.460 1.662 0.00 0.00 0 -ATOM 195 H 1 1 3.219 -7.686 1.492 0.00 0.00 0 -ATOM 196 O 1 1 5.809 -5.528 1.850 0.00 0.00 0 -ATOM 197 H 1 1 5.768 -5.376 2.847 0.00 0.00 0 -ATOM 198 H 1 1 5.858 -4.581 1.577 0.00 0.00 0 -ATOM 199 O 1 1 3.436 -6.311 4.920 0.00 0.00 0 -ATOM 200 H 1 1 2.463 -5.983 4.907 0.00 0.00 0 -ATOM 201 H 1 1 3.288 -7.247 4.597 0.00 0.00 0 -ATOM 202 O 1 1 5.641 -4.967 4.407 0.00 0.00 0 -ATOM 203 H 1 1 4.806 -5.405 4.683 0.00 0.00 0 -ATOM 204 H 1 1 5.347 -4.096 4.577 0.00 0.00 0 -ATOM 205 O 1 1 5.746 -2.939 1.435 0.00 0.00 0 -ATOM 206 H 1 1 6.560 -2.407 1.551 0.00 0.00 0 -ATOM 207 H 1 1 5.070 -2.417 1.894 0.00 0.00 0 -ATOM 208 O 1 1 3.224 -1.307 1.963 0.00 0.00 0 -ATOM 209 H 1 1 2.607 -2.017 1.730 0.00 0.00 0 -ATOM 210 H 1 1 2.981 -1.165 2.869 0.00 0.00 0 -ATOM 211 O 1 1 5.270 -2.233 4.731 0.00 0.00 0 -ATOM 212 H 1 1 5.503 -2.535 5.719 0.00 0.00 0 -ATOM 213 H 1 1 6.180 -1.905 4.557 0.00 0.00 0 -ATOM 214 O 1 1 2.939 -1.127 4.608 0.00 0.00 0 -ATOM 215 H 1 1 3.762 -1.642 4.674 0.00 0.00 0 -ATOM 216 H 1 1 3.311 -0.221 4.664 0.00 0.00 0 -ATOM 217 O 1 1 -5.582 1.194 1.268 0.00 0.00 0 -ATOM 218 H 1 1 -5.723 1.307 0.277 0.00 0.00 0 -ATOM 219 H 1 1 -6.459 1.668 1.574 0.00 0.00 0 -ATOM 220 O 1 1 -3.323 2.376 1.861 0.00 0.00 0 -ATOM 221 H 1 1 -4.182 1.868 1.614 0.00 0.00 0 -ATOM 222 H 1 1 -2.558 1.752 1.647 0.00 0.00 0 -ATOM 223 O 1 1 -5.666 1.278 4.732 0.00 0.00 0 -ATOM 224 H 1 1 -5.780 0.308 4.541 0.00 0.00 0 -ATOM 225 H 1 1 -6.559 1.717 4.484 0.00 0.00 0 -ATOM 226 O 1 1 -3.635 2.841 4.467 0.00 0.00 0 -ATOM 227 H 1 1 -3.460 2.848 3.552 0.00 0.00 0 -ATOM 228 H 1 1 -4.553 2.306 4.483 0.00 0.00 0 -ATOM 229 O 1 1 -3.565 4.938 1.628 0.00 0.00 0 -ATOM 230 H 1 1 -3.486 4.959 0.644 0.00 0.00 0 -ATOM 231 H 1 1 -3.596 3.981 1.742 0.00 0.00 0 -ATOM 232 O 1 1 -5.851 6.265 1.898 0.00 0.00 0 -ATOM 233 H 1 1 -5.002 5.788 1.742 0.00 0.00 0 -ATOM 234 H 1 1 -5.661 6.386 2.876 0.00 0.00 0 -ATOM 235 O 1 1 -3.098 5.221 5.191 0.00 0.00 0 -ATOM 236 H 1 1 -3.180 5.022 6.160 0.00 0.00 0 -ATOM 237 H 1 1 -3.476 4.366 4.903 0.00 0.00 0 -ATOM 238 O 1 1 -5.395 6.517 4.380 0.00 0.00 0 -ATOM 239 H 1 1 -5.297 7.448 4.784 0.00 0.00 0 -ATOM 240 H 1 1 -4.419 6.214 4.512 0.00 0.00 0 -ATOM 241 O 1 1 -1.279 0.827 1.340 0.00 0.00 0 -ATOM 242 H 1 1 -1.032 1.001 0.337 0.00 0.00 0 -ATOM 243 H 1 1 -0.385 1.391 1.518 0.00 0.00 0 -ATOM 244 O 1 1 0.822 2.359 1.637 0.00 0.00 0 -ATOM 245 H 1 1 0.799 2.555 2.575 0.00 0.00 0 -ATOM 246 H 1 1 1.858 2.057 1.670 0.00 0.00 0 -ATOM 247 O 1 1 -1.146 1.707 4.670 0.00 0.00 0 -ATOM 248 H 1 1 -1.890 2.277 4.358 0.00 0.00 0 -ATOM 249 H 1 1 -0.242 2.118 4.532 0.00 0.00 0 -ATOM 250 O 1 1 1.107 2.873 4.202 0.00 0.00 0 -ATOM 251 H 1 1 1.220 3.813 4.499 0.00 0.00 0 -ATOM 252 H 1 1 1.955 2.440 4.473 0.00 0.00 0 -ATOM 253 O 1 1 1.147 4.953 1.047 0.00 0.00 0 -ATOM 254 H 1 1 0.945 4.011 1.250 0.00 0.00 0 -ATOM 255 H 1 1 0.328 5.480 1.344 0.00 0.00 0 -ATOM 256 O 1 1 -1.145 6.090 1.954 0.00 0.00 0 -ATOM 257 H 1 1 -2.034 5.701 1.744 0.00 0.00 0 -ATOM 258 H 1 1 -1.136 6.149 2.902 0.00 0.00 0 -ATOM 259 O 1 1 1.430 5.303 5.225 0.00 0.00 0 -ATOM 260 H 1 1 1.592 5.257 6.219 0.00 0.00 0 -ATOM 261 H 1 1 2.138 5.864 4.947 0.00 0.00 0 -ATOM 262 O 1 1 -1.034 6.537 4.452 0.00 0.00 0 -ATOM 263 H 1 1 -1.826 6.014 4.795 0.00 0.00 0 -ATOM 264 H 1 1 -0.343 6.176 5.053 0.00 0.00 0 -ATOM 265 O 1 1 3.197 1.200 1.423 0.00 0.00 0 -ATOM 266 H 1 1 3.340 0.914 0.502 0.00 0.00 0 -ATOM 267 H 1 1 3.098 0.232 1.700 0.00 0.00 0 -ATOM 268 O 1 1 5.796 2.360 1.995 0.00 0.00 0 -ATOM 269 H 1 1 4.900 1.938 1.854 0.00 0.00 0 -ATOM 270 H 1 1 5.685 3.176 1.480 0.00 0.00 0 -ATOM 271 O 1 1 3.446 1.310 4.996 0.00 0.00 0 -ATOM 272 H 1 1 3.569 1.198 5.936 0.00 0.00 0 -ATOM 273 H 1 1 4.223 1.924 4.835 0.00 0.00 0 -ATOM 274 O 1 1 5.764 2.810 4.489 0.00 0.00 0 -ATOM 275 H 1 1 5.866 2.608 3.547 0.00 0.00 0 -ATOM 276 H 1 1 5.891 3.775 4.643 0.00 0.00 0 -ATOM 277 O 1 1 5.608 5.082 1.199 0.00 0.00 0 -ATOM 278 H 1 1 5.878 5.303 0.233 0.00 0.00 0 -ATOM 279 H 1 1 6.432 5.535 1.558 0.00 0.00 0 -ATOM 280 O 1 1 3.216 6.496 1.689 0.00 0.00 0 -ATOM 281 H 1 1 2.424 5.776 1.611 0.00 0.00 0 -ATOM 282 H 1 1 4.067 5.913 1.505 0.00 0.00 0 -ATOM 283 O 1 1 5.642 5.505 4.756 0.00 0.00 0 -ATOM 284 H 1 1 5.844 5.566 5.702 0.00 0.00 0 -ATOM 285 H 1 1 6.583 5.865 4.484 0.00 0.00 0 -ATOM 286 O 1 1 3.361 6.716 4.313 0.00 0.00 0 -ATOM 287 H 1 1 3.244 6.573 3.326 0.00 0.00 0 -ATOM 288 H 1 1 4.263 6.188 4.572 0.00 0.00 0 -END -TITLE Step: 400 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.546 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.472 -6.480 -5.009 0.00 0.00 0 -ATOM 2 H 1 1 -4.794 -5.798 -4.695 0.00 0.00 0 -ATOM 3 H 1 1 -6.361 -6.095 -4.751 0.00 0.00 0 -ATOM 4 O 1 1 -3.181 -4.850 -4.512 0.00 0.00 0 -ATOM 5 H 1 1 -2.926 -4.699 -3.575 0.00 0.00 0 -ATOM 6 H 1 1 -3.235 -3.868 -4.651 0.00 0.00 0 -ATOM 7 O 1 1 -5.393 -6.028 -1.476 0.00 0.00 0 -ATOM 8 H 1 1 -6.404 -5.612 -1.425 0.00 0.00 0 -ATOM 9 H 1 1 -5.412 -6.272 -0.500 0.00 0.00 0 -ATOM 10 O 1 1 -2.977 -5.105 -1.947 0.00 0.00 0 -ATOM 11 H 1 1 -3.810 -5.545 -1.798 0.00 0.00 0 -ATOM 12 H 1 1 -3.227 -4.223 -1.565 0.00 0.00 0 -ATOM 13 O 1 1 -3.407 -2.226 -4.942 0.00 0.00 0 -ATOM 14 H 1 1 -2.537 -1.926 -4.617 0.00 0.00 0 -ATOM 15 H 1 1 -3.333 -2.137 -5.954 0.00 0.00 0 -ATOM 16 O 1 1 -5.965 -1.248 -4.600 0.00 0.00 0 -ATOM 17 H 1 1 -5.064 -1.633 -4.825 0.00 0.00 0 -ATOM 18 H 1 1 -5.759 -1.079 -3.580 0.00 0.00 0 -ATOM 19 O 1 1 -3.329 -2.510 -1.222 0.00 0.00 0 -ATOM 20 H 1 1 -2.494 -2.000 -1.468 0.00 0.00 0 -ATOM 21 H 1 1 -3.426 -2.494 -0.234 0.00 0.00 0 -ATOM 22 O 1 1 -5.730 -1.113 -2.092 0.00 0.00 0 -ATOM 23 H 1 1 -4.903 -1.590 -1.759 0.00 0.00 0 -ATOM 24 H 1 1 -6.440 -1.693 -1.766 0.00 0.00 0 -ATOM 25 O 1 1 -1.297 -6.689 -5.060 0.00 0.00 0 -ATOM 26 H 1 1 -1.904 -5.957 -4.843 0.00 0.00 0 -ATOM 27 H 1 1 -1.344 -6.593 -6.029 0.00 0.00 0 -ATOM 28 O 1 1 0.870 -5.110 -4.487 0.00 0.00 0 -ATOM 29 H 1 1 0.010 -5.663 -4.651 0.00 0.00 0 -ATOM 30 H 1 1 0.858 -5.066 -3.413 0.00 0.00 0 -ATOM 31 O 1 1 -1.082 -6.684 -0.994 0.00 0.00 0 -ATOM 32 H 1 1 -1.845 -6.119 -1.288 0.00 0.00 0 -ATOM 33 H 1 1 -1.172 -6.768 -0.074 0.00 0.00 0 -ATOM 34 O 1 1 1.064 -5.231 -1.969 0.00 0.00 0 -ATOM 35 H 1 1 0.378 -5.600 -1.437 0.00 0.00 0 -ATOM 36 H 1 1 1.819 -5.780 -1.787 0.00 0.00 0 -ATOM 37 O 1 1 1.216 -2.684 -4.953 0.00 0.00 0 -ATOM 38 H 1 1 1.061 -3.656 -4.798 0.00 0.00 0 -ATOM 39 H 1 1 1.110 -2.756 -5.951 0.00 0.00 0 -ATOM 40 O 1 1 -1.008 -1.160 -4.414 0.00 0.00 0 -ATOM 41 H 1 1 -0.115 -1.586 -4.596 0.00 0.00 0 -ATOM 42 H 1 1 -0.973 -1.133 -3.429 0.00 0.00 0 -ATOM 43 O 1 1 1.234 -2.655 -1.344 0.00 0.00 0 -ATOM 44 H 1 1 1.294 -3.488 -1.810 0.00 0.00 0 -ATOM 45 H 1 1 2.180 -2.257 -1.506 0.00 0.00 0 -ATOM 46 O 1 1 -0.907 -1.372 -1.884 0.00 0.00 0 -ATOM 47 H 1 1 0.045 -1.833 -1.653 0.00 0.00 0 -ATOM 48 H 1 1 -0.814 -0.360 -1.623 0.00 0.00 0 -ATOM 49 O 1 1 3.422 -6.234 -4.980 0.00 0.00 0 -ATOM 50 H 1 1 2.495 -5.817 -4.917 0.00 0.00 0 -ATOM 51 H 1 1 3.407 -6.500 -5.964 0.00 0.00 0 -ATOM 52 O 1 1 5.831 -5.475 -4.336 0.00 0.00 0 -ATOM 53 H 1 1 4.961 -5.947 -4.699 0.00 0.00 0 -ATOM 54 H 1 1 5.706 -4.621 -4.761 0.00 0.00 0 -ATOM 55 O 1 1 3.547 -6.511 -1.294 0.00 0.00 0 -ATOM 56 H 1 1 3.406 -7.524 -1.458 0.00 0.00 0 -ATOM 57 H 1 1 3.596 -6.477 -0.311 0.00 0.00 0 -ATOM 58 O 1 1 5.764 -5.412 -1.904 0.00 0.00 0 -ATOM 59 H 1 1 5.736 -5.458 -2.887 0.00 0.00 0 -ATOM 60 H 1 1 4.885 -5.819 -1.694 0.00 0.00 0 -ATOM 61 O 1 1 5.593 -2.769 -5.185 0.00 0.00 0 -ATOM 62 H 1 1 6.298 -2.145 -5.055 0.00 0.00 0 -ATOM 63 H 1 1 4.993 -2.287 -4.660 0.00 0.00 0 -ATOM 64 O 1 1 3.561 -1.214 -4.227 0.00 0.00 0 -ATOM 65 H 1 1 2.777 -1.654 -4.526 0.00 0.00 0 -ATOM 66 H 1 1 3.688 -1.432 -3.272 0.00 0.00 0 -ATOM 67 O 1 1 6.091 -2.856 -1.321 0.00 0.00 0 -ATOM 68 H 1 1 6.059 -3.795 -1.428 0.00 0.00 0 -ATOM 69 H 1 1 5.837 -2.755 -0.369 0.00 0.00 0 -ATOM 70 O 1 1 3.492 -1.524 -1.771 0.00 0.00 0 -ATOM 71 H 1 1 4.376 -1.822 -1.578 0.00 0.00 0 -ATOM 72 H 1 1 3.625 -0.601 -1.498 0.00 0.00 0 -ATOM 73 O 1 1 -5.820 1.233 -5.164 0.00 0.00 0 -ATOM 74 H 1 1 -5.933 0.299 -5.034 0.00 0.00 0 -ATOM 75 H 1 1 -5.740 1.342 -6.167 0.00 0.00 0 -ATOM 76 O 1 1 -3.772 2.914 -4.160 0.00 0.00 0 -ATOM 77 H 1 1 -4.522 2.337 -4.548 0.00 0.00 0 -ATOM 78 H 1 1 -3.019 2.309 -4.389 0.00 0.00 0 -ATOM 79 O 1 1 -5.821 1.538 -1.313 0.00 0.00 0 -ATOM 80 H 1 1 -5.778 0.619 -1.596 0.00 0.00 0 -ATOM 81 H 1 1 -6.675 1.875 -1.693 0.00 0.00 0 -ATOM 82 O 1 1 -3.129 2.743 -1.635 0.00 0.00 0 -ATOM 83 H 1 1 -3.201 3.017 -2.569 0.00 0.00 0 -ATOM 84 H 1 1 -4.014 2.386 -1.459 0.00 0.00 0 -ATOM 85 O 1 1 -3.123 5.323 -4.591 0.00 0.00 0 -ATOM 86 H 1 1 -3.456 4.363 -4.317 0.00 0.00 0 -ATOM 87 H 1 1 -3.939 5.872 -4.560 0.00 0.00 0 -ATOM 88 O 1 1 -5.338 6.579 -4.521 0.00 0.00 0 -ATOM 89 H 1 1 -5.330 7.554 -4.754 0.00 0.00 0 -ATOM 90 H 1 1 -5.282 6.825 -3.550 0.00 0.00 0 -ATOM 91 O 1 1 -3.274 5.299 -0.931 0.00 0.00 0 -ATOM 92 H 1 1 -3.224 4.381 -1.278 0.00 0.00 0 -ATOM 93 H 1 1 -2.396 5.629 -1.294 0.00 0.00 0 -ATOM 94 O 1 1 -5.155 6.909 -1.910 0.00 0.00 0 -ATOM 95 H 1 1 -5.200 7.807 -1.706 0.00 0.00 0 -ATOM 96 H 1 1 -4.462 6.504 -1.350 0.00 0.00 0 -ATOM 97 O 1 1 -1.760 1.361 -5.199 0.00 0.00 0 -ATOM 98 H 1 1 -1.531 0.482 -4.893 0.00 0.00 0 -ATOM 99 H 1 1 -1.603 1.229 -6.105 0.00 0.00 0 -ATOM 100 O 1 1 1.106 2.390 -4.539 0.00 0.00 0 -ATOM 101 H 1 1 0.299 2.129 -5.021 0.00 0.00 0 -ATOM 102 H 1 1 1.029 3.417 -4.557 0.00 0.00 0 -ATOM 103 O 1 1 -0.746 1.080 -1.290 0.00 0.00 0 -ATOM 104 H 1 1 -1.495 1.680 -1.554 0.00 0.00 0 -ATOM 105 H 1 1 0.097 1.563 -1.567 0.00 0.00 0 -ATOM 106 O 1 1 1.589 2.289 -2.104 0.00 0.00 0 -ATOM 107 H 1 1 1.315 2.345 -3.089 0.00 0.00 0 -ATOM 108 H 1 1 1.627 3.174 -1.769 0.00 0.00 0 -ATOM 109 O 1 1 1.030 4.899 -4.554 0.00 0.00 0 -ATOM 110 H 1 1 0.295 5.510 -4.548 0.00 0.00 0 -ATOM 111 H 1 1 1.834 5.457 -4.438 0.00 0.00 0 -ATOM 112 O 1 1 -0.975 6.573 -4.250 0.00 0.00 0 -ATOM 113 H 1 1 -1.179 7.476 -4.574 0.00 0.00 0 -ATOM 114 H 1 1 -1.817 6.112 -4.500 0.00 0.00 0 -ATOM 115 O 1 1 1.384 5.013 -1.538 0.00 0.00 0 -ATOM 116 H 1 1 0.484 5.378 -1.710 0.00 0.00 0 -ATOM 117 H 1 1 1.376 5.023 -0.489 0.00 0.00 0 -ATOM 118 O 1 1 -0.929 6.385 -1.756 0.00 0.00 0 -ATOM 119 H 1 1 -1.017 7.394 -1.513 0.00 0.00 0 -ATOM 120 H 1 1 -1.008 6.550 -2.729 0.00 0.00 0 -ATOM 121 O 1 1 3.597 1.408 -4.893 0.00 0.00 0 -ATOM 122 H 1 1 3.688 0.551 -4.496 0.00 0.00 0 -ATOM 123 H 1 1 2.533 1.722 -4.711 0.00 0.00 0 -ATOM 124 O 1 1 5.645 2.997 -4.328 0.00 0.00 0 -ATOM 125 H 1 1 6.292 2.322 -4.651 0.00 0.00 0 -ATOM 126 H 1 1 4.836 2.464 -4.507 0.00 0.00 0 -ATOM 127 O 1 1 3.502 0.939 -1.186 0.00 0.00 0 -ATOM 128 H 1 1 2.754 1.439 -1.628 0.00 0.00 0 -ATOM 129 H 1 1 4.164 1.632 -1.262 0.00 0.00 0 -ATOM 130 O 1 1 5.323 2.958 -1.765 0.00 0.00 0 -ATOM 131 H 1 1 5.487 3.033 -2.712 0.00 0.00 0 -ATOM 132 H 1 1 5.498 3.899 -1.521 0.00 0.00 0 -ATOM 133 O 1 1 5.680 5.545 -5.144 0.00 0.00 0 -ATOM 134 H 1 1 6.437 5.884 -4.623 0.00 0.00 0 -ATOM 135 H 1 1 5.581 4.668 -4.755 0.00 0.00 0 -ATOM 136 O 1 1 3.305 6.501 -4.599 0.00 0.00 0 -ATOM 137 H 1 1 3.424 7.477 -4.822 0.00 0.00 0 -ATOM 138 H 1 1 4.117 6.042 -4.945 0.00 0.00 0 -ATOM 139 O 1 1 5.962 5.686 -1.188 0.00 0.00 0 -ATOM 140 H 1 1 6.706 6.034 -1.681 0.00 0.00 0 -ATOM 141 H 1 1 5.180 6.247 -1.565 0.00 0.00 0 -ATOM 142 O 1 1 3.385 6.515 -2.074 0.00 0.00 0 -ATOM 143 H 1 1 2.605 5.945 -1.806 0.00 0.00 0 -ATOM 144 H 1 1 3.240 6.538 -3.048 0.00 0.00 0 -ATOM 145 O 1 1 -5.692 -6.823 0.852 0.00 0.00 0 -ATOM 146 H 1 1 -6.516 -6.524 1.286 0.00 0.00 0 -ATOM 147 H 1 1 -5.710 -7.728 1.068 0.00 0.00 0 -ATOM 148 O 1 1 -3.693 -5.464 1.575 0.00 0.00 0 -ATOM 149 H 1 1 -4.461 -6.065 1.428 0.00 0.00 0 -ATOM 150 H 1 1 -2.934 -6.088 1.632 0.00 0.00 0 -ATOM 151 O 1 1 -5.712 -6.441 4.849 0.00 0.00 0 -ATOM 152 H 1 1 -5.810 -6.402 5.850 0.00 0.00 0 -ATOM 153 H 1 1 -6.480 -5.782 4.742 0.00 0.00 0 -ATOM 154 O 1 1 -3.546 -5.087 4.192 0.00 0.00 0 -ATOM 155 H 1 1 -3.743 -5.048 3.221 0.00 0.00 0 -ATOM 156 H 1 1 -4.243 -5.672 4.561 0.00 0.00 0 -ATOM 157 O 1 1 -3.583 -2.561 1.423 0.00 0.00 0 -ATOM 158 H 1 1 -3.591 -3.574 1.503 0.00 0.00 0 -ATOM 159 H 1 1 -2.635 -2.165 1.729 0.00 0.00 0 -ATOM 160 O 1 1 -5.851 -1.391 1.600 0.00 0.00 0 -ATOM 161 H 1 1 -4.957 -1.781 1.514 0.00 0.00 0 -ATOM 162 H 1 1 -5.663 -0.419 1.332 0.00 0.00 0 -ATOM 163 O 1 1 -3.341 -2.354 5.104 0.00 0.00 0 -ATOM 164 H 1 1 -3.268 -3.301 4.803 0.00 0.00 0 -ATOM 165 H 1 1 -2.412 -1.946 4.968 0.00 0.00 0 -ATOM 166 O 1 1 -5.808 -1.379 4.431 0.00 0.00 0 -ATOM 167 H 1 1 -5.541 -1.377 3.533 0.00 0.00 0 -ATOM 168 H 1 1 -4.960 -1.766 4.774 0.00 0.00 0 -ATOM 169 O 1 1 -1.325 -6.648 1.868 0.00 0.00 0 -ATOM 170 H 1 1 -0.432 -6.225 1.794 0.00 0.00 0 -ATOM 171 H 1 1 -1.149 -7.576 1.927 0.00 0.00 0 -ATOM 172 O 1 1 0.891 -5.582 1.849 0.00 0.00 0 -ATOM 173 H 1 1 0.904 -5.467 2.864 0.00 0.00 0 -ATOM 174 H 1 1 1.823 -5.936 1.626 0.00 0.00 0 -ATOM 175 O 1 1 -1.354 -6.128 5.048 0.00 0.00 0 -ATOM 176 H 1 1 -2.136 -5.623 4.785 0.00 0.00 0 -ATOM 177 H 1 1 -1.577 -6.719 4.286 0.00 0.00 0 -ATOM 178 O 1 1 1.085 -5.362 4.526 0.00 0.00 0 -ATOM 179 H 1 1 0.166 -5.489 4.863 0.00 0.00 0 -ATOM 180 H 1 1 1.022 -4.416 4.744 0.00 0.00 0 -ATOM 181 O 1 1 1.004 -2.854 1.291 0.00 0.00 0 -ATOM 182 H 1 1 1.213 -2.815 0.243 0.00 0.00 0 -ATOM 183 H 1 1 0.875 -3.900 1.385 0.00 0.00 0 -ATOM 184 O 1 1 -1.226 -1.686 1.991 0.00 0.00 0 -ATOM 185 H 1 1 -0.287 -1.951 1.836 0.00 0.00 0 -ATOM 186 H 1 1 -1.280 -0.741 1.695 0.00 0.00 0 -ATOM 187 O 1 1 0.977 -2.755 4.999 0.00 0.00 0 -ATOM 188 H 1 1 0.175 -2.228 4.948 0.00 0.00 0 -ATOM 189 H 1 1 1.767 -2.115 4.922 0.00 0.00 0 -ATOM 190 O 1 1 -1.182 -1.242 4.526 0.00 0.00 0 -ATOM 191 H 1 1 -1.279 -1.395 3.496 0.00 0.00 0 -ATOM 192 H 1 1 -0.998 -0.215 4.647 0.00 0.00 0 -ATOM 193 O 1 1 3.222 -6.625 1.458 0.00 0.00 0 -ATOM 194 H 1 1 4.228 -6.478 1.630 0.00 0.00 0 -ATOM 195 H 1 1 3.298 -7.652 1.501 0.00 0.00 0 -ATOM 196 O 1 1 5.820 -5.528 1.857 0.00 0.00 0 -ATOM 197 H 1 1 5.719 -5.332 2.821 0.00 0.00 0 -ATOM 198 H 1 1 5.792 -4.525 1.576 0.00 0.00 0 -ATOM 199 O 1 1 3.439 -6.328 4.939 0.00 0.00 0 -ATOM 200 H 1 1 2.519 -5.981 4.894 0.00 0.00 0 -ATOM 201 H 1 1 3.291 -7.242 4.587 0.00 0.00 0 -ATOM 202 O 1 1 5.657 -4.966 4.423 0.00 0.00 0 -ATOM 203 H 1 1 4.781 -5.421 4.728 0.00 0.00 0 -ATOM 204 H 1 1 5.315 -4.072 4.535 0.00 0.00 0 -ATOM 205 O 1 1 5.716 -2.943 1.429 0.00 0.00 0 -ATOM 206 H 1 1 6.595 -2.308 1.574 0.00 0.00 0 -ATOM 207 H 1 1 5.116 -2.443 2.011 0.00 0.00 0 -ATOM 208 O 1 1 3.220 -1.289 1.968 0.00 0.00 0 -ATOM 209 H 1 1 2.572 -2.018 1.772 0.00 0.00 0 -ATOM 210 H 1 1 3.043 -1.175 2.937 0.00 0.00 0 -ATOM 211 O 1 1 5.279 -2.247 4.744 0.00 0.00 0 -ATOM 212 H 1 1 5.467 -2.508 5.659 0.00 0.00 0 -ATOM 213 H 1 1 6.201 -1.889 4.550 0.00 0.00 0 -ATOM 214 O 1 1 2.933 -1.119 4.607 0.00 0.00 0 -ATOM 215 H 1 1 3.750 -1.669 4.672 0.00 0.00 0 -ATOM 216 H 1 1 3.348 -0.206 4.697 0.00 0.00 0 -ATOM 217 O 1 1 -5.590 1.182 1.273 0.00 0.00 0 -ATOM 218 H 1 1 -5.704 1.295 0.310 0.00 0.00 0 -ATOM 219 H 1 1 -6.427 1.630 1.609 0.00 0.00 0 -ATOM 220 O 1 1 -3.317 2.383 1.870 0.00 0.00 0 -ATOM 221 H 1 1 -4.151 1.864 1.641 0.00 0.00 0 -ATOM 222 H 1 1 -2.578 1.730 1.683 0.00 0.00 0 -ATOM 223 O 1 1 -5.651 1.273 4.743 0.00 0.00 0 -ATOM 224 H 1 1 -5.746 0.317 4.564 0.00 0.00 0 -ATOM 225 H 1 1 -6.555 1.695 4.537 0.00 0.00 0 -ATOM 226 O 1 1 -3.652 2.834 4.466 0.00 0.00 0 -ATOM 227 H 1 1 -3.485 2.873 3.508 0.00 0.00 0 -ATOM 228 H 1 1 -4.456 2.258 4.487 0.00 0.00 0 -ATOM 229 O 1 1 -3.564 4.944 1.630 0.00 0.00 0 -ATOM 230 H 1 1 -3.512 4.956 0.654 0.00 0.00 0 -ATOM 231 H 1 1 -3.558 3.974 1.735 0.00 0.00 0 -ATOM 232 O 1 1 -5.860 6.251 1.898 0.00 0.00 0 -ATOM 233 H 1 1 -5.000 5.769 1.865 0.00 0.00 0 -ATOM 234 H 1 1 -5.659 6.429 2.905 0.00 0.00 0 -ATOM 235 O 1 1 -3.104 5.228 5.206 0.00 0.00 0 -ATOM 236 H 1 1 -3.204 5.097 6.157 0.00 0.00 0 -ATOM 237 H 1 1 -3.361 4.317 4.947 0.00 0.00 0 -ATOM 238 O 1 1 -5.388 6.510 4.408 0.00 0.00 0 -ATOM 239 H 1 1 -5.194 7.469 4.760 0.00 0.00 0 -ATOM 240 H 1 1 -4.455 6.306 4.504 0.00 0.00 0 -ATOM 241 O 1 1 -1.270 0.836 1.325 0.00 0.00 0 -ATOM 242 H 1 1 -1.107 0.892 0.307 0.00 0.00 0 -ATOM 243 H 1 1 -0.379 1.409 1.560 0.00 0.00 0 -ATOM 244 O 1 1 0.820 2.360 1.631 0.00 0.00 0 -ATOM 245 H 1 1 0.826 2.620 2.668 0.00 0.00 0 -ATOM 246 H 1 1 1.800 2.152 1.687 0.00 0.00 0 -ATOM 247 O 1 1 -1.177 1.701 4.685 0.00 0.00 0 -ATOM 248 H 1 1 -1.882 2.239 4.357 0.00 0.00 0 -ATOM 249 H 1 1 -0.339 2.168 4.442 0.00 0.00 0 -ATOM 250 O 1 1 1.102 2.874 4.210 0.00 0.00 0 -ATOM 251 H 1 1 1.291 3.796 4.536 0.00 0.00 0 -ATOM 252 H 1 1 1.930 2.443 4.512 0.00 0.00 0 -ATOM 253 O 1 1 1.133 4.945 1.054 0.00 0.00 0 -ATOM 254 H 1 1 0.830 4.007 1.241 0.00 0.00 0 -ATOM 255 H 1 1 0.303 5.532 1.402 0.00 0.00 0 -ATOM 256 O 1 1 -1.133 6.101 1.963 0.00 0.00 0 -ATOM 257 H 1 1 -2.023 5.741 1.696 0.00 0.00 0 -ATOM 258 H 1 1 -1.158 6.181 2.943 0.00 0.00 0 -ATOM 259 O 1 1 1.427 5.300 5.243 0.00 0.00 0 -ATOM 260 H 1 1 1.457 5.263 6.143 0.00 0.00 0 -ATOM 261 H 1 1 2.144 5.831 4.934 0.00 0.00 0 -ATOM 262 O 1 1 -1.027 6.542 4.449 0.00 0.00 0 -ATOM 263 H 1 1 -1.790 6.070 4.740 0.00 0.00 0 -ATOM 264 H 1 1 -0.288 6.289 5.080 0.00 0.00 0 -ATOM 265 O 1 1 3.205 1.200 1.415 0.00 0.00 0 -ATOM 266 H 1 1 3.377 0.892 0.483 0.00 0.00 0 -ATOM 267 H 1 1 3.131 0.298 1.689 0.00 0.00 0 -ATOM 268 O 1 1 5.796 2.344 2.002 0.00 0.00 0 -ATOM 269 H 1 1 4.920 2.009 1.883 0.00 0.00 0 -ATOM 270 H 1 1 5.644 3.187 1.546 0.00 0.00 0 -ATOM 271 O 1 1 3.445 1.295 4.995 0.00 0.00 0 -ATOM 272 H 1 1 3.608 1.214 5.944 0.00 0.00 0 -ATOM 273 H 1 1 4.206 1.866 4.834 0.00 0.00 0 -ATOM 274 O 1 1 5.771 2.821 4.519 0.00 0.00 0 -ATOM 275 H 1 1 5.977 2.638 3.536 0.00 0.00 0 -ATOM 276 H 1 1 5.855 3.794 4.614 0.00 0.00 0 -ATOM 277 O 1 1 5.626 5.078 1.189 0.00 0.00 0 -ATOM 278 H 1 1 5.858 5.206 0.201 0.00 0.00 0 -ATOM 279 H 1 1 6.430 5.537 1.554 0.00 0.00 0 -ATOM 280 O 1 1 3.239 6.487 1.685 0.00 0.00 0 -ATOM 281 H 1 1 2.420 5.836 1.644 0.00 0.00 0 -ATOM 282 H 1 1 3.994 5.984 1.467 0.00 0.00 0 -ATOM 283 O 1 1 5.628 5.521 4.755 0.00 0.00 0 -ATOM 284 H 1 1 5.819 5.529 5.692 0.00 0.00 0 -ATOM 285 H 1 1 6.534 5.847 4.528 0.00 0.00 0 -ATOM 286 O 1 1 3.358 6.707 4.316 0.00 0.00 0 -ATOM 287 H 1 1 3.246 6.555 3.238 0.00 0.00 0 -ATOM 288 H 1 1 4.180 6.241 4.539 0.00 0.00 0 -END -TITLE Step: 410 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.577 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.453 -6.494 -5.025 0.00 0.00 0 -ATOM 2 H 1 1 -4.808 -5.802 -4.746 0.00 0.00 0 -ATOM 3 H 1 1 -6.412 -6.096 -4.738 0.00 0.00 0 -ATOM 4 O 1 1 -3.177 -4.855 -4.526 0.00 0.00 0 -ATOM 5 H 1 1 -2.917 -4.756 -3.630 0.00 0.00 0 -ATOM 6 H 1 1 -3.279 -3.873 -4.631 0.00 0.00 0 -ATOM 7 O 1 1 -5.396 -6.044 -1.462 0.00 0.00 0 -ATOM 8 H 1 1 -6.391 -5.669 -1.436 0.00 0.00 0 -ATOM 9 H 1 1 -5.373 -6.255 -0.549 0.00 0.00 0 -ATOM 10 O 1 1 -2.963 -5.090 -1.963 0.00 0.00 0 -ATOM 11 H 1 1 -3.847 -5.492 -1.777 0.00 0.00 0 -ATOM 12 H 1 1 -3.204 -4.223 -1.598 0.00 0.00 0 -ATOM 13 O 1 1 -3.421 -2.235 -4.954 0.00 0.00 0 -ATOM 14 H 1 1 -2.551 -1.877 -4.600 0.00 0.00 0 -ATOM 15 H 1 1 -3.327 -2.138 -5.894 0.00 0.00 0 -ATOM 16 O 1 1 -5.967 -1.228 -4.615 0.00 0.00 0 -ATOM 17 H 1 1 -5.115 -1.596 -4.863 0.00 0.00 0 -ATOM 18 H 1 1 -5.754 -1.053 -3.514 0.00 0.00 0 -ATOM 19 O 1 1 -3.337 -2.493 -1.234 0.00 0.00 0 -ATOM 20 H 1 1 -2.499 -2.037 -1.446 0.00 0.00 0 -ATOM 21 H 1 1 -3.431 -2.430 -0.286 0.00 0.00 0 -ATOM 22 O 1 1 -5.727 -1.097 -2.102 0.00 0.00 0 -ATOM 23 H 1 1 -4.889 -1.589 -1.790 0.00 0.00 0 -ATOM 24 H 1 1 -6.446 -1.772 -1.753 0.00 0.00 0 -ATOM 25 O 1 1 -1.305 -6.689 -5.073 0.00 0.00 0 -ATOM 26 H 1 1 -1.888 -5.954 -4.855 0.00 0.00 0 -ATOM 27 H 1 1 -1.355 -6.589 -6.089 0.00 0.00 0 -ATOM 28 O 1 1 0.865 -5.122 -4.498 0.00 0.00 0 -ATOM 29 H 1 1 0.019 -5.661 -4.572 0.00 0.00 0 -ATOM 30 H 1 1 0.796 -5.046 -3.501 0.00 0.00 0 -ATOM 31 O 1 1 -1.085 -6.686 -0.986 0.00 0.00 0 -ATOM 32 H 1 1 -1.843 -6.148 -1.280 0.00 0.00 0 -ATOM 33 H 1 1 -1.172 -6.779 -0.064 0.00 0.00 0 -ATOM 34 O 1 1 1.072 -5.240 -1.971 0.00 0.00 0 -ATOM 35 H 1 1 0.362 -5.589 -1.404 0.00 0.00 0 -ATOM 36 H 1 1 1.800 -5.768 -1.806 0.00 0.00 0 -ATOM 37 O 1 1 1.196 -2.671 -4.983 0.00 0.00 0 -ATOM 38 H 1 1 1.014 -3.655 -4.784 0.00 0.00 0 -ATOM 39 H 1 1 1.113 -2.798 -5.960 0.00 0.00 0 -ATOM 40 O 1 1 -1.004 -1.157 -4.425 0.00 0.00 0 -ATOM 41 H 1 1 -0.153 -1.621 -4.541 0.00 0.00 0 -ATOM 42 H 1 1 -0.999 -1.180 -3.374 0.00 0.00 0 -ATOM 43 O 1 1 1.247 -2.634 -1.343 0.00 0.00 0 -ATOM 44 H 1 1 1.276 -3.547 -1.748 0.00 0.00 0 -ATOM 45 H 1 1 2.219 -2.286 -1.479 0.00 0.00 0 -ATOM 46 O 1 1 -0.923 -1.375 -1.878 0.00 0.00 0 -ATOM 47 H 1 1 0.038 -1.813 -1.710 0.00 0.00 0 -ATOM 48 H 1 1 -0.884 -0.397 -1.638 0.00 0.00 0 -ATOM 49 O 1 1 3.420 -6.222 -5.001 0.00 0.00 0 -ATOM 50 H 1 1 2.542 -5.818 -4.880 0.00 0.00 0 -ATOM 51 H 1 1 3.440 -6.432 -6.000 0.00 0.00 0 -ATOM 52 O 1 1 5.832 -5.479 -4.361 0.00 0.00 0 -ATOM 53 H 1 1 5.023 -5.893 -4.655 0.00 0.00 0 -ATOM 54 H 1 1 5.759 -4.662 -4.841 0.00 0.00 0 -ATOM 55 O 1 1 3.551 -6.544 -1.275 0.00 0.00 0 -ATOM 56 H 1 1 3.424 -7.481 -1.406 0.00 0.00 0 -ATOM 57 H 1 1 3.583 -6.484 -0.323 0.00 0.00 0 -ATOM 58 O 1 1 5.758 -5.409 -1.903 0.00 0.00 0 -ATOM 59 H 1 1 5.689 -5.484 -2.891 0.00 0.00 0 -ATOM 60 H 1 1 4.886 -5.828 -1.687 0.00 0.00 0 -ATOM 61 O 1 1 5.593 -2.749 -5.213 0.00 0.00 0 -ATOM 62 H 1 1 6.295 -2.112 -5.053 0.00 0.00 0 -ATOM 63 H 1 1 4.979 -2.270 -4.685 0.00 0.00 0 -ATOM 64 O 1 1 3.563 -1.211 -4.248 0.00 0.00 0 -ATOM 65 H 1 1 2.819 -1.712 -4.504 0.00 0.00 0 -ATOM 66 H 1 1 3.637 -1.385 -3.268 0.00 0.00 0 -ATOM 67 O 1 1 6.092 -2.847 -1.319 0.00 0.00 0 -ATOM 68 H 1 1 6.036 -3.832 -1.527 0.00 0.00 0 -ATOM 69 H 1 1 5.880 -2.849 -0.319 0.00 0.00 0 -ATOM 70 O 1 1 3.507 -1.539 -1.776 0.00 0.00 0 -ATOM 71 H 1 1 4.331 -1.809 -1.523 0.00 0.00 0 -ATOM 72 H 1 1 3.598 -0.592 -1.414 0.00 0.00 0 -ATOM 73 O 1 1 -5.816 1.232 -5.169 0.00 0.00 0 -ATOM 74 H 1 1 -5.949 0.210 -5.093 0.00 0.00 0 -ATOM 75 H 1 1 -5.697 1.311 -6.200 0.00 0.00 0 -ATOM 76 O 1 1 -3.781 2.910 -4.150 0.00 0.00 0 -ATOM 77 H 1 1 -4.491 2.349 -4.463 0.00 0.00 0 -ATOM 78 H 1 1 -3.024 2.337 -4.384 0.00 0.00 0 -ATOM 79 O 1 1 -5.830 1.546 -1.317 0.00 0.00 0 -ATOM 80 H 1 1 -5.805 0.601 -1.580 0.00 0.00 0 -ATOM 81 H 1 1 -6.663 1.835 -1.712 0.00 0.00 0 -ATOM 82 O 1 1 -3.120 2.757 -1.647 0.00 0.00 0 -ATOM 83 H 1 1 -3.207 2.993 -2.531 0.00 0.00 0 -ATOM 84 H 1 1 -3.982 2.382 -1.520 0.00 0.00 0 -ATOM 85 O 1 1 -3.114 5.312 -4.602 0.00 0.00 0 -ATOM 86 H 1 1 -3.391 4.292 -4.335 0.00 0.00 0 -ATOM 87 H 1 1 -3.989 5.937 -4.576 0.00 0.00 0 -ATOM 88 O 1 1 -5.335 6.569 -4.544 0.00 0.00 0 -ATOM 89 H 1 1 -5.369 7.641 -4.767 0.00 0.00 0 -ATOM 90 H 1 1 -5.261 6.748 -3.507 0.00 0.00 0 -ATOM 91 O 1 1 -3.259 5.305 -0.907 0.00 0.00 0 -ATOM 92 H 1 1 -3.251 4.364 -1.241 0.00 0.00 0 -ATOM 93 H 1 1 -2.292 5.659 -1.229 0.00 0.00 0 -ATOM 94 O 1 1 -5.149 6.914 -1.916 0.00 0.00 0 -ATOM 95 H 1 1 -5.216 7.870 -1.716 0.00 0.00 0 -ATOM 96 H 1 1 -4.495 6.497 -1.420 0.00 0.00 0 -ATOM 97 O 1 1 -1.757 1.367 -5.217 0.00 0.00 0 -ATOM 98 H 1 1 -1.501 0.440 -4.874 0.00 0.00 0 -ATOM 99 H 1 1 -1.574 1.219 -6.205 0.00 0.00 0 -ATOM 100 O 1 1 1.124 2.378 -4.531 0.00 0.00 0 -ATOM 101 H 1 1 0.299 2.140 -5.031 0.00 0.00 0 -ATOM 102 H 1 1 0.992 3.428 -4.644 0.00 0.00 0 -ATOM 103 O 1 1 -0.738 1.068 -1.300 0.00 0.00 0 -ATOM 104 H 1 1 -1.443 1.632 -1.569 0.00 0.00 0 -ATOM 105 H 1 1 0.129 1.550 -1.497 0.00 0.00 0 -ATOM 106 O 1 1 1.573 2.284 -2.120 0.00 0.00 0 -ATOM 107 H 1 1 1.319 2.304 -3.103 0.00 0.00 0 -ATOM 108 H 1 1 1.552 3.240 -1.808 0.00 0.00 0 -ATOM 109 O 1 1 1.041 4.918 -4.578 0.00 0.00 0 -ATOM 110 H 1 1 0.289 5.528 -4.524 0.00 0.00 0 -ATOM 111 H 1 1 1.813 5.430 -4.468 0.00 0.00 0 -ATOM 112 O 1 1 -0.964 6.566 -4.248 0.00 0.00 0 -ATOM 113 H 1 1 -1.107 7.488 -4.538 0.00 0.00 0 -ATOM 114 H 1 1 -1.844 6.092 -4.492 0.00 0.00 0 -ATOM 115 O 1 1 1.389 5.012 -1.525 0.00 0.00 0 -ATOM 116 H 1 1 0.467 5.379 -1.661 0.00 0.00 0 -ATOM 117 H 1 1 1.380 5.029 -0.496 0.00 0.00 0 -ATOM 118 O 1 1 -0.927 6.371 -1.767 0.00 0.00 0 -ATOM 119 H 1 1 -0.984 7.421 -1.436 0.00 0.00 0 -ATOM 120 H 1 1 -1.046 6.573 -2.757 0.00 0.00 0 -ATOM 121 O 1 1 3.571 1.431 -4.913 0.00 0.00 0 -ATOM 122 H 1 1 3.685 0.524 -4.511 0.00 0.00 0 -ATOM 123 H 1 1 2.629 1.652 -4.693 0.00 0.00 0 -ATOM 124 O 1 1 5.639 3.008 -4.335 0.00 0.00 0 -ATOM 125 H 1 1 6.367 2.410 -4.711 0.00 0.00 0 -ATOM 126 H 1 1 4.850 2.427 -4.546 0.00 0.00 0 -ATOM 127 O 1 1 3.503 0.914 -1.171 0.00 0.00 0 -ATOM 128 H 1 1 2.711 1.397 -1.652 0.00 0.00 0 -ATOM 129 H 1 1 4.326 1.599 -1.267 0.00 0.00 0 -ATOM 130 O 1 1 5.318 2.978 -1.781 0.00 0.00 0 -ATOM 131 H 1 1 5.421 2.993 -2.764 0.00 0.00 0 -ATOM 132 H 1 1 5.470 3.883 -1.505 0.00 0.00 0 -ATOM 133 O 1 1 5.667 5.544 -5.158 0.00 0.00 0 -ATOM 134 H 1 1 6.492 5.889 -4.685 0.00 0.00 0 -ATOM 135 H 1 1 5.545 4.622 -4.766 0.00 0.00 0 -ATOM 136 O 1 1 3.293 6.507 -4.636 0.00 0.00 0 -ATOM 137 H 1 1 3.460 7.415 -4.774 0.00 0.00 0 -ATOM 138 H 1 1 4.066 6.104 -4.963 0.00 0.00 0 -ATOM 139 O 1 1 5.960 5.668 -1.218 0.00 0.00 0 -ATOM 140 H 1 1 6.696 6.015 -1.769 0.00 0.00 0 -ATOM 141 H 1 1 5.198 6.203 -1.564 0.00 0.00 0 -ATOM 142 O 1 1 3.385 6.513 -2.054 0.00 0.00 0 -ATOM 143 H 1 1 2.585 5.933 -1.845 0.00 0.00 0 -ATOM 144 H 1 1 3.317 6.534 -3.044 0.00 0.00 0 -ATOM 145 O 1 1 -5.691 -6.828 0.853 0.00 0.00 0 -ATOM 146 H 1 1 -6.524 -6.478 1.273 0.00 0.00 0 -ATOM 147 H 1 1 -5.705 -7.754 1.131 0.00 0.00 0 -ATOM 148 O 1 1 -3.677 -5.455 1.576 0.00 0.00 0 -ATOM 149 H 1 1 -4.414 -6.108 1.421 0.00 0.00 0 -ATOM 150 H 1 1 -2.883 -6.085 1.695 0.00 0.00 0 -ATOM 151 O 1 1 -5.705 -6.427 4.835 0.00 0.00 0 -ATOM 152 H 1 1 -5.824 -6.467 5.887 0.00 0.00 0 -ATOM 153 H 1 1 -6.505 -5.742 4.758 0.00 0.00 0 -ATOM 154 O 1 1 -3.551 -5.090 4.203 0.00 0.00 0 -ATOM 155 H 1 1 -3.814 -5.019 3.250 0.00 0.00 0 -ATOM 156 H 1 1 -4.307 -5.629 4.530 0.00 0.00 0 -ATOM 157 O 1 1 -3.597 -2.551 1.425 0.00 0.00 0 -ATOM 158 H 1 1 -3.617 -3.605 1.506 0.00 0.00 0 -ATOM 159 H 1 1 -2.623 -2.323 1.677 0.00 0.00 0 -ATOM 160 O 1 1 -5.848 -1.379 1.614 0.00 0.00 0 -ATOM 161 H 1 1 -4.904 -1.776 1.535 0.00 0.00 0 -ATOM 162 H 1 1 -5.663 -0.432 1.452 0.00 0.00 0 -ATOM 163 O 1 1 -3.344 -2.369 5.133 0.00 0.00 0 -ATOM 164 H 1 1 -3.229 -3.322 4.839 0.00 0.00 0 -ATOM 165 H 1 1 -2.397 -1.885 4.916 0.00 0.00 0 -ATOM 166 O 1 1 -5.824 -1.394 4.428 0.00 0.00 0 -ATOM 167 H 1 1 -5.526 -1.372 3.534 0.00 0.00 0 -ATOM 168 H 1 1 -4.901 -1.856 4.802 0.00 0.00 0 -ATOM 169 O 1 1 -1.323 -6.644 1.856 0.00 0.00 0 -ATOM 170 H 1 1 -0.399 -6.197 1.808 0.00 0.00 0 -ATOM 171 H 1 1 -1.137 -7.627 1.918 0.00 0.00 0 -ATOM 172 O 1 1 0.899 -5.585 1.867 0.00 0.00 0 -ATOM 173 H 1 1 0.993 -5.416 2.842 0.00 0.00 0 -ATOM 174 H 1 1 1.829 -5.945 1.695 0.00 0.00 0 -ATOM 175 O 1 1 -1.346 -6.125 5.049 0.00 0.00 0 -ATOM 176 H 1 1 -2.107 -5.534 4.741 0.00 0.00 0 -ATOM 177 H 1 1 -1.596 -6.742 4.397 0.00 0.00 0 -ATOM 178 O 1 1 1.073 -5.359 4.524 0.00 0.00 0 -ATOM 179 H 1 1 0.154 -5.519 4.866 0.00 0.00 0 -ATOM 180 H 1 1 1.062 -4.428 4.774 0.00 0.00 0 -ATOM 181 O 1 1 1.000 -2.837 1.296 0.00 0.00 0 -ATOM 182 H 1 1 1.183 -2.887 0.244 0.00 0.00 0 -ATOM 183 H 1 1 0.791 -3.858 1.385 0.00 0.00 0 -ATOM 184 O 1 1 -1.233 -1.678 2.005 0.00 0.00 0 -ATOM 185 H 1 1 -0.343 -1.894 1.870 0.00 0.00 0 -ATOM 186 H 1 1 -1.320 -0.775 1.703 0.00 0.00 0 -ATOM 187 O 1 1 0.971 -2.755 5.016 0.00 0.00 0 -ATOM 188 H 1 1 0.096 -2.191 4.948 0.00 0.00 0 -ATOM 189 H 1 1 1.755 -2.127 4.949 0.00 0.00 0 -ATOM 190 O 1 1 -1.168 -1.237 4.537 0.00 0.00 0 -ATOM 191 H 1 1 -1.334 -1.365 3.468 0.00 0.00 0 -ATOM 192 H 1 1 -1.026 -0.283 4.590 0.00 0.00 0 -ATOM 193 O 1 1 3.233 -6.639 1.456 0.00 0.00 0 -ATOM 194 H 1 1 4.215 -6.473 1.595 0.00 0.00 0 -ATOM 195 H 1 1 3.326 -7.591 1.524 0.00 0.00 0 -ATOM 196 O 1 1 5.825 -5.524 1.863 0.00 0.00 0 -ATOM 197 H 1 1 5.692 -5.296 2.797 0.00 0.00 0 -ATOM 198 H 1 1 5.728 -4.543 1.586 0.00 0.00 0 -ATOM 199 O 1 1 3.444 -6.346 4.965 0.00 0.00 0 -ATOM 200 H 1 1 2.544 -5.977 4.839 0.00 0.00 0 -ATOM 201 H 1 1 3.307 -7.235 4.581 0.00 0.00 0 -ATOM 202 O 1 1 5.669 -4.966 4.446 0.00 0.00 0 -ATOM 203 H 1 1 4.822 -5.447 4.740 0.00 0.00 0 -ATOM 204 H 1 1 5.307 -4.006 4.486 0.00 0.00 0 -ATOM 205 O 1 1 5.692 -2.944 1.425 0.00 0.00 0 -ATOM 206 H 1 1 6.564 -2.261 1.573 0.00 0.00 0 -ATOM 207 H 1 1 5.162 -2.476 2.101 0.00 0.00 0 -ATOM 208 O 1 1 3.211 -1.276 1.978 0.00 0.00 0 -ATOM 209 H 1 1 2.532 -1.972 1.803 0.00 0.00 0 -ATOM 210 H 1 1 3.100 -1.205 2.997 0.00 0.00 0 -ATOM 211 O 1 1 5.289 -2.262 4.758 0.00 0.00 0 -ATOM 212 H 1 1 5.429 -2.484 5.648 0.00 0.00 0 -ATOM 213 H 1 1 6.194 -1.879 4.559 0.00 0.00 0 -ATOM 214 O 1 1 2.926 -1.116 4.608 0.00 0.00 0 -ATOM 215 H 1 1 3.774 -1.685 4.692 0.00 0.00 0 -ATOM 216 H 1 1 3.332 -0.184 4.753 0.00 0.00 0 -ATOM 217 O 1 1 -5.594 1.169 1.282 0.00 0.00 0 -ATOM 218 H 1 1 -5.694 1.313 0.312 0.00 0.00 0 -ATOM 219 H 1 1 -6.395 1.597 1.630 0.00 0.00 0 -ATOM 220 O 1 1 -3.312 2.388 1.877 0.00 0.00 0 -ATOM 221 H 1 1 -4.094 1.866 1.679 0.00 0.00 0 -ATOM 222 H 1 1 -2.607 1.721 1.720 0.00 0.00 0 -ATOM 223 O 1 1 -5.639 1.270 4.757 0.00 0.00 0 -ATOM 224 H 1 1 -5.729 0.318 4.601 0.00 0.00 0 -ATOM 225 H 1 1 -6.511 1.643 4.613 0.00 0.00 0 -ATOM 226 O 1 1 -3.667 2.832 4.467 0.00 0.00 0 -ATOM 227 H 1 1 -3.533 2.860 3.452 0.00 0.00 0 -ATOM 228 H 1 1 -4.365 2.183 4.515 0.00 0.00 0 -ATOM 229 O 1 1 -3.564 4.953 1.631 0.00 0.00 0 -ATOM 230 H 1 1 -3.526 4.982 0.632 0.00 0.00 0 -ATOM 231 H 1 1 -3.508 3.935 1.732 0.00 0.00 0 -ATOM 232 O 1 1 -5.862 6.242 1.909 0.00 0.00 0 -ATOM 233 H 1 1 -5.005 5.742 1.945 0.00 0.00 0 -ATOM 234 H 1 1 -5.716 6.467 2.877 0.00 0.00 0 -ATOM 235 O 1 1 -3.112 5.237 5.226 0.00 0.00 0 -ATOM 236 H 1 1 -3.231 5.181 6.188 0.00 0.00 0 -ATOM 237 H 1 1 -3.249 4.238 4.986 0.00 0.00 0 -ATOM 238 O 1 1 -5.377 6.514 4.438 0.00 0.00 0 -ATOM 239 H 1 1 -5.182 7.413 4.692 0.00 0.00 0 -ATOM 240 H 1 1 -4.465 6.328 4.529 0.00 0.00 0 -ATOM 241 O 1 1 -1.253 0.848 1.307 0.00 0.00 0 -ATOM 242 H 1 1 -1.196 0.784 0.338 0.00 0.00 0 -ATOM 243 H 1 1 -0.472 1.384 1.556 0.00 0.00 0 -ATOM 244 O 1 1 0.821 2.363 1.636 0.00 0.00 0 -ATOM 245 H 1 1 0.841 2.651 2.667 0.00 0.00 0 -ATOM 246 H 1 1 1.728 2.210 1.644 0.00 0.00 0 -ATOM 247 O 1 1 -1.201 1.687 4.705 0.00 0.00 0 -ATOM 248 H 1 1 -1.917 2.226 4.366 0.00 0.00 0 -ATOM 249 H 1 1 -0.445 2.224 4.374 0.00 0.00 0 -ATOM 250 O 1 1 1.099 2.877 4.219 0.00 0.00 0 -ATOM 251 H 1 1 1.330 3.775 4.573 0.00 0.00 0 -ATOM 252 H 1 1 1.888 2.435 4.562 0.00 0.00 0 -ATOM 253 O 1 1 1.112 4.937 1.065 0.00 0.00 0 -ATOM 254 H 1 1 0.715 4.036 1.232 0.00 0.00 0 -ATOM 255 H 1 1 0.338 5.504 1.424 0.00 0.00 0 -ATOM 256 O 1 1 -1.121 6.111 1.968 0.00 0.00 0 -ATOM 257 H 1 1 -1.986 5.784 1.703 0.00 0.00 0 -ATOM 258 H 1 1 -1.181 6.226 3.021 0.00 0.00 0 -ATOM 259 O 1 1 1.418 5.292 5.258 0.00 0.00 0 -ATOM 260 H 1 1 1.359 5.262 6.220 0.00 0.00 0 -ATOM 261 H 1 1 2.231 5.878 4.911 0.00 0.00 0 -ATOM 262 O 1 1 -1.013 6.549 4.450 0.00 0.00 0 -ATOM 263 H 1 1 -1.816 6.065 4.739 0.00 0.00 0 -ATOM 264 H 1 1 -0.294 6.405 5.050 0.00 0.00 0 -ATOM 265 O 1 1 3.217 1.202 1.409 0.00 0.00 0 -ATOM 266 H 1 1 3.391 0.916 0.467 0.00 0.00 0 -ATOM 267 H 1 1 3.168 0.267 1.724 0.00 0.00 0 -ATOM 268 O 1 1 5.798 2.331 2.011 0.00 0.00 0 -ATOM 269 H 1 1 4.882 2.059 1.908 0.00 0.00 0 -ATOM 270 H 1 1 5.615 3.228 1.613 0.00 0.00 0 -ATOM 271 O 1 1 3.442 1.287 4.995 0.00 0.00 0 -ATOM 272 H 1 1 3.630 1.237 6.007 0.00 0.00 0 -ATOM 273 H 1 1 4.212 1.833 4.817 0.00 0.00 0 -ATOM 274 O 1 1 5.778 2.829 4.549 0.00 0.00 0 -ATOM 275 H 1 1 6.043 2.721 3.567 0.00 0.00 0 -ATOM 276 H 1 1 5.801 3.811 4.563 0.00 0.00 0 -ATOM 277 O 1 1 5.639 5.069 1.183 0.00 0.00 0 -ATOM 278 H 1 1 5.814 5.135 0.206 0.00 0.00 0 -ATOM 279 H 1 1 6.436 5.561 1.553 0.00 0.00 0 -ATOM 280 O 1 1 3.251 6.479 1.688 0.00 0.00 0 -ATOM 281 H 1 1 2.494 5.925 1.611 0.00 0.00 0 -ATOM 282 H 1 1 4.002 5.968 1.386 0.00 0.00 0 -ATOM 283 O 1 1 5.619 5.535 4.757 0.00 0.00 0 -ATOM 284 H 1 1 5.768 5.498 5.751 0.00 0.00 0 -ATOM 285 H 1 1 6.470 5.841 4.571 0.00 0.00 0 -ATOM 286 O 1 1 3.349 6.701 4.312 0.00 0.00 0 -ATOM 287 H 1 1 3.297 6.573 3.298 0.00 0.00 0 -ATOM 288 H 1 1 4.166 6.270 4.481 0.00 0.00 0 -END -TITLE Step: 420 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.613 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.441 -6.507 -5.042 0.00 0.00 0 -ATOM 2 H 1 1 -4.826 -5.811 -4.799 0.00 0.00 0 -ATOM 3 H 1 1 -6.352 -6.110 -4.710 0.00 0.00 0 -ATOM 4 O 1 1 -3.171 -4.856 -4.547 0.00 0.00 0 -ATOM 5 H 1 1 -2.905 -4.858 -3.593 0.00 0.00 0 -ATOM 6 H 1 1 -3.348 -3.891 -4.648 0.00 0.00 0 -ATOM 7 O 1 1 -5.400 -6.056 -1.455 0.00 0.00 0 -ATOM 8 H 1 1 -6.303 -5.778 -1.499 0.00 0.00 0 -ATOM 9 H 1 1 -5.353 -6.270 -0.481 0.00 0.00 0 -ATOM 10 O 1 1 -2.951 -5.078 -1.977 0.00 0.00 0 -ATOM 11 H 1 1 -3.892 -5.452 -1.780 0.00 0.00 0 -ATOM 12 H 1 1 -3.164 -4.194 -1.641 0.00 0.00 0 -ATOM 13 O 1 1 -3.434 -2.244 -4.955 0.00 0.00 0 -ATOM 14 H 1 1 -2.600 -1.819 -4.639 0.00 0.00 0 -ATOM 15 H 1 1 -3.315 -2.146 -5.933 0.00 0.00 0 -ATOM 16 O 1 1 -5.968 -1.207 -4.622 0.00 0.00 0 -ATOM 17 H 1 1 -5.121 -1.570 -4.886 0.00 0.00 0 -ATOM 18 H 1 1 -5.792 -1.065 -3.584 0.00 0.00 0 -ATOM 19 O 1 1 -3.347 -2.479 -1.249 0.00 0.00 0 -ATOM 20 H 1 1 -2.486 -2.076 -1.418 0.00 0.00 0 -ATOM 21 H 1 1 -3.413 -2.358 -0.290 0.00 0.00 0 -ATOM 22 O 1 1 -5.719 -1.086 -2.108 0.00 0.00 0 -ATOM 23 H 1 1 -4.931 -1.567 -1.856 0.00 0.00 0 -ATOM 24 H 1 1 -6.400 -1.827 -1.763 0.00 0.00 0 -ATOM 25 O 1 1 -1.311 -6.687 -5.086 0.00 0.00 0 -ATOM 26 H 1 1 -1.936 -5.948 -4.870 0.00 0.00 0 -ATOM 27 H 1 1 -1.346 -6.568 -6.119 0.00 0.00 0 -ATOM 28 O 1 1 0.854 -5.132 -4.508 0.00 0.00 0 -ATOM 29 H 1 1 0.090 -5.662 -4.517 0.00 0.00 0 -ATOM 30 H 1 1 0.784 -5.040 -3.578 0.00 0.00 0 -ATOM 31 O 1 1 -1.089 -6.694 -0.987 0.00 0.00 0 -ATOM 32 H 1 1 -1.858 -6.142 -1.282 0.00 0.00 0 -ATOM 33 H 1 1 -1.205 -6.753 0.027 0.00 0.00 0 -ATOM 34 O 1 1 1.072 -5.242 -1.976 0.00 0.00 0 -ATOM 35 H 1 1 0.355 -5.614 -1.376 0.00 0.00 0 -ATOM 36 H 1 1 1.886 -5.847 -1.785 0.00 0.00 0 -ATOM 37 O 1 1 1.175 -2.659 -5.016 0.00 0.00 0 -ATOM 38 H 1 1 1.006 -3.628 -4.769 0.00 0.00 0 -ATOM 39 H 1 1 1.132 -2.817 -5.975 0.00 0.00 0 -ATOM 40 O 1 1 -1.001 -1.152 -4.434 0.00 0.00 0 -ATOM 41 H 1 1 -0.184 -1.669 -4.504 0.00 0.00 0 -ATOM 42 H 1 1 -1.019 -1.240 -3.395 0.00 0.00 0 -ATOM 43 O 1 1 1.265 -2.617 -1.344 0.00 0.00 0 -ATOM 44 H 1 1 1.261 -3.579 -1.681 0.00 0.00 0 -ATOM 45 H 1 1 2.198 -2.318 -1.472 0.00 0.00 0 -ATOM 46 O 1 1 -0.939 -1.383 -1.875 0.00 0.00 0 -ATOM 47 H 1 1 -0.044 -1.744 -1.738 0.00 0.00 0 -ATOM 48 H 1 1 -0.899 -0.438 -1.628 0.00 0.00 0 -ATOM 49 O 1 1 3.418 -6.211 -5.027 0.00 0.00 0 -ATOM 50 H 1 1 2.583 -5.816 -4.848 0.00 0.00 0 -ATOM 51 H 1 1 3.459 -6.317 -5.994 0.00 0.00 0 -ATOM 52 O 1 1 5.838 -5.484 -4.391 0.00 0.00 0 -ATOM 53 H 1 1 4.983 -5.848 -4.627 0.00 0.00 0 -ATOM 54 H 1 1 5.794 -4.642 -4.928 0.00 0.00 0 -ATOM 55 O 1 1 3.554 -6.571 -1.255 0.00 0.00 0 -ATOM 56 H 1 1 3.440 -7.501 -1.385 0.00 0.00 0 -ATOM 57 H 1 1 3.544 -6.498 -0.298 0.00 0.00 0 -ATOM 58 O 1 1 5.752 -5.403 -1.895 0.00 0.00 0 -ATOM 59 H 1 1 5.674 -5.500 -2.911 0.00 0.00 0 -ATOM 60 H 1 1 4.876 -5.843 -1.684 0.00 0.00 0 -ATOM 61 O 1 1 5.592 -2.735 -5.247 0.00 0.00 0 -ATOM 62 H 1 1 6.363 -2.053 -5.036 0.00 0.00 0 -ATOM 63 H 1 1 4.894 -2.222 -4.684 0.00 0.00 0 -ATOM 64 O 1 1 3.574 -1.203 -4.273 0.00 0.00 0 -ATOM 65 H 1 1 2.777 -1.815 -4.487 0.00 0.00 0 -ATOM 66 H 1 1 3.531 -1.327 -3.266 0.00 0.00 0 -ATOM 67 O 1 1 6.092 -2.837 -1.310 0.00 0.00 0 -ATOM 68 H 1 1 6.010 -3.836 -1.616 0.00 0.00 0 -ATOM 69 H 1 1 5.938 -2.966 -0.335 0.00 0.00 0 -ATOM 70 O 1 1 3.515 -1.551 -1.782 0.00 0.00 0 -ATOM 71 H 1 1 4.433 -1.873 -1.428 0.00 0.00 0 -ATOM 72 H 1 1 3.531 -0.575 -1.352 0.00 0.00 0 -ATOM 73 O 1 1 -5.815 1.231 -5.182 0.00 0.00 0 -ATOM 74 H 1 1 -5.960 0.174 -5.124 0.00 0.00 0 -ATOM 75 H 1 1 -5.653 1.274 -6.140 0.00 0.00 0 -ATOM 76 O 1 1 -3.787 2.908 -4.141 0.00 0.00 0 -ATOM 77 H 1 1 -4.491 2.337 -4.409 0.00 0.00 0 -ATOM 78 H 1 1 -3.027 2.343 -4.436 0.00 0.00 0 -ATOM 79 O 1 1 -5.838 1.551 -1.322 0.00 0.00 0 -ATOM 80 H 1 1 -5.829 0.588 -1.584 0.00 0.00 0 -ATOM 81 H 1 1 -6.656 1.805 -1.714 0.00 0.00 0 -ATOM 82 O 1 1 -3.107 2.770 -1.649 0.00 0.00 0 -ATOM 83 H 1 1 -3.250 2.981 -2.625 0.00 0.00 0 -ATOM 84 H 1 1 -3.991 2.353 -1.571 0.00 0.00 0 -ATOM 85 O 1 1 -3.108 5.304 -4.618 0.00 0.00 0 -ATOM 86 H 1 1 -3.346 4.330 -4.389 0.00 0.00 0 -ATOM 87 H 1 1 -4.014 5.890 -4.597 0.00 0.00 0 -ATOM 88 O 1 1 -5.334 6.572 -4.561 0.00 0.00 0 -ATOM 89 H 1 1 -5.397 7.600 -4.780 0.00 0.00 0 -ATOM 90 H 1 1 -5.246 6.635 -3.550 0.00 0.00 0 -ATOM 91 O 1 1 -3.234 5.312 -0.888 0.00 0.00 0 -ATOM 92 H 1 1 -3.248 4.382 -1.195 0.00 0.00 0 -ATOM 93 H 1 1 -2.297 5.634 -1.138 0.00 0.00 0 -ATOM 94 O 1 1 -5.152 6.923 -1.934 0.00 0.00 0 -ATOM 95 H 1 1 -5.213 7.932 -1.695 0.00 0.00 0 -ATOM 96 H 1 1 -4.425 6.454 -1.412 0.00 0.00 0 -ATOM 97 O 1 1 -1.752 1.366 -5.237 0.00 0.00 0 -ATOM 98 H 1 1 -1.484 0.457 -4.895 0.00 0.00 0 -ATOM 99 H 1 1 -1.556 1.254 -6.247 0.00 0.00 0 -ATOM 100 O 1 1 1.134 2.369 -4.534 0.00 0.00 0 -ATOM 101 H 1 1 0.345 2.142 -5.002 0.00 0.00 0 -ATOM 102 H 1 1 0.991 3.386 -4.697 0.00 0.00 0 -ATOM 103 O 1 1 -0.728 1.053 -1.309 0.00 0.00 0 -ATOM 104 H 1 1 -1.419 1.657 -1.605 0.00 0.00 0 -ATOM 105 H 1 1 0.114 1.525 -1.438 0.00 0.00 0 -ATOM 106 O 1 1 1.558 2.281 -2.129 0.00 0.00 0 -ATOM 107 H 1 1 1.335 2.290 -3.119 0.00 0.00 0 -ATOM 108 H 1 1 1.484 3.282 -1.911 0.00 0.00 0 -ATOM 109 O 1 1 1.049 4.930 -4.610 0.00 0.00 0 -ATOM 110 H 1 1 0.254 5.595 -4.462 0.00 0.00 0 -ATOM 111 H 1 1 1.855 5.472 -4.465 0.00 0.00 0 -ATOM 112 O 1 1 -0.953 6.556 -4.250 0.00 0.00 0 -ATOM 113 H 1 1 -1.049 7.537 -4.546 0.00 0.00 0 -ATOM 114 H 1 1 -1.862 6.088 -4.484 0.00 0.00 0 -ATOM 115 O 1 1 1.392 5.008 -1.510 0.00 0.00 0 -ATOM 116 H 1 1 0.480 5.381 -1.611 0.00 0.00 0 -ATOM 117 H 1 1 1.365 5.021 -0.557 0.00 0.00 0 -ATOM 118 O 1 1 -0.929 6.366 -1.773 0.00 0.00 0 -ATOM 119 H 1 1 -0.924 7.293 -1.409 0.00 0.00 0 -ATOM 120 H 1 1 -1.056 6.567 -2.782 0.00 0.00 0 -ATOM 121 O 1 1 3.553 1.454 -4.935 0.00 0.00 0 -ATOM 122 H 1 1 3.648 0.514 -4.554 0.00 0.00 0 -ATOM 123 H 1 1 2.706 1.599 -4.678 0.00 0.00 0 -ATOM 124 O 1 1 5.636 3.014 -4.346 0.00 0.00 0 -ATOM 125 H 1 1 6.400 2.537 -4.745 0.00 0.00 0 -ATOM 126 H 1 1 4.868 2.399 -4.609 0.00 0.00 0 -ATOM 127 O 1 1 3.513 0.895 -1.157 0.00 0.00 0 -ATOM 128 H 1 1 2.718 1.372 -1.640 0.00 0.00 0 -ATOM 129 H 1 1 4.341 1.517 -1.281 0.00 0.00 0 -ATOM 130 O 1 1 5.314 2.990 -1.795 0.00 0.00 0 -ATOM 131 H 1 1 5.365 3.005 -2.821 0.00 0.00 0 -ATOM 132 H 1 1 5.450 3.899 -1.512 0.00 0.00 0 -ATOM 133 O 1 1 5.656 5.543 -5.173 0.00 0.00 0 -ATOM 134 H 1 1 6.513 5.846 -4.808 0.00 0.00 0 -ATOM 135 H 1 1 5.547 4.594 -4.795 0.00 0.00 0 -ATOM 136 O 1 1 3.273 6.509 -4.669 0.00 0.00 0 -ATOM 137 H 1 1 3.502 7.427 -4.741 0.00 0.00 0 -ATOM 138 H 1 1 4.128 6.139 -5.024 0.00 0.00 0 -ATOM 139 O 1 1 5.957 5.650 -1.257 0.00 0.00 0 -ATOM 140 H 1 1 6.694 6.006 -1.807 0.00 0.00 0 -ATOM 141 H 1 1 5.215 6.122 -1.544 0.00 0.00 0 -ATOM 142 O 1 1 3.385 6.512 -2.034 0.00 0.00 0 -ATOM 143 H 1 1 2.584 5.912 -1.902 0.00 0.00 0 -ATOM 144 H 1 1 3.375 6.514 -3.024 0.00 0.00 0 -ATOM 145 O 1 1 -5.692 -6.834 0.858 0.00 0.00 0 -ATOM 146 H 1 1 -6.537 -6.419 1.263 0.00 0.00 0 -ATOM 147 H 1 1 -5.718 -7.815 1.212 0.00 0.00 0 -ATOM 148 O 1 1 -3.661 -5.445 1.580 0.00 0.00 0 -ATOM 149 H 1 1 -4.363 -6.126 1.373 0.00 0.00 0 -ATOM 150 H 1 1 -2.849 -6.017 1.749 0.00 0.00 0 -ATOM 151 O 1 1 -5.702 -6.409 4.832 0.00 0.00 0 -ATOM 152 H 1 1 -5.782 -6.562 5.804 0.00 0.00 0 -ATOM 153 H 1 1 -6.466 -5.779 4.739 0.00 0.00 0 -ATOM 154 O 1 1 -3.559 -5.089 4.215 0.00 0.00 0 -ATOM 155 H 1 1 -3.853 -5.016 3.300 0.00 0.00 0 -ATOM 156 H 1 1 -4.390 -5.599 4.503 0.00 0.00 0 -ATOM 157 O 1 1 -3.610 -2.549 1.429 0.00 0.00 0 -ATOM 158 H 1 1 -3.636 -3.512 1.492 0.00 0.00 0 -ATOM 159 H 1 1 -2.649 -2.505 1.612 0.00 0.00 0 -ATOM 160 O 1 1 -5.845 -1.373 1.629 0.00 0.00 0 -ATOM 161 H 1 1 -4.884 -1.779 1.543 0.00 0.00 0 -ATOM 162 H 1 1 -5.664 -0.420 1.560 0.00 0.00 0 -ATOM 163 O 1 1 -3.342 -2.382 5.155 0.00 0.00 0 -ATOM 164 H 1 1 -3.192 -3.291 4.892 0.00 0.00 0 -ATOM 165 H 1 1 -2.460 -1.887 4.874 0.00 0.00 0 -ATOM 166 O 1 1 -5.829 -1.414 4.434 0.00 0.00 0 -ATOM 167 H 1 1 -5.529 -1.376 3.466 0.00 0.00 0 -ATOM 168 H 1 1 -4.966 -1.883 4.793 0.00 0.00 0 -ATOM 169 O 1 1 -1.326 -6.646 1.846 0.00 0.00 0 -ATOM 170 H 1 1 -0.372 -6.179 1.836 0.00 0.00 0 -ATOM 171 H 1 1 -1.108 -7.616 1.919 0.00 0.00 0 -ATOM 172 O 1 1 0.911 -5.583 1.885 0.00 0.00 0 -ATOM 173 H 1 1 1.085 -5.377 2.819 0.00 0.00 0 -ATOM 174 H 1 1 1.814 -5.962 1.769 0.00 0.00 0 -ATOM 175 O 1 1 -1.340 -6.117 5.050 0.00 0.00 0 -ATOM 176 H 1 1 -2.066 -5.463 4.725 0.00 0.00 0 -ATOM 177 H 1 1 -1.588 -6.843 4.466 0.00 0.00 0 -ATOM 178 O 1 1 1.064 -5.357 4.524 0.00 0.00 0 -ATOM 179 H 1 1 0.147 -5.594 4.859 0.00 0.00 0 -ATOM 180 H 1 1 1.116 -4.384 4.806 0.00 0.00 0 -ATOM 181 O 1 1 0.996 -2.827 1.292 0.00 0.00 0 -ATOM 182 H 1 1 1.110 -2.917 0.355 0.00 0.00 0 -ATOM 183 H 1 1 0.731 -3.704 1.397 0.00 0.00 0 -ATOM 184 O 1 1 -1.247 -1.672 2.027 0.00 0.00 0 -ATOM 185 H 1 1 -0.268 -1.876 1.850 0.00 0.00 0 -ATOM 186 H 1 1 -1.315 -0.737 1.677 0.00 0.00 0 -ATOM 187 O 1 1 0.962 -2.757 5.036 0.00 0.00 0 -ATOM 188 H 1 1 0.120 -2.169 4.927 0.00 0.00 0 -ATOM 189 H 1 1 1.709 -2.112 4.942 0.00 0.00 0 -ATOM 190 O 1 1 -1.155 -1.234 4.543 0.00 0.00 0 -ATOM 191 H 1 1 -1.337 -1.319 3.558 0.00 0.00 0 -ATOM 192 H 1 1 -1.059 -0.320 4.532 0.00 0.00 0 -ATOM 193 O 1 1 3.253 -6.647 1.451 0.00 0.00 0 -ATOM 194 H 1 1 4.144 -6.437 1.572 0.00 0.00 0 -ATOM 195 H 1 1 3.313 -7.618 1.559 0.00 0.00 0 -ATOM 196 O 1 1 5.826 -5.518 1.869 0.00 0.00 0 -ATOM 197 H 1 1 5.699 -5.279 2.819 0.00 0.00 0 -ATOM 198 H 1 1 5.683 -4.612 1.593 0.00 0.00 0 -ATOM 199 O 1 1 3.454 -6.362 4.996 0.00 0.00 0 -ATOM 200 H 1 1 2.541 -5.971 4.758 0.00 0.00 0 -ATOM 201 H 1 1 3.325 -7.246 4.587 0.00 0.00 0 -ATOM 202 O 1 1 5.676 -4.961 4.472 0.00 0.00 0 -ATOM 203 H 1 1 4.898 -5.464 4.735 0.00 0.00 0 -ATOM 204 H 1 1 5.351 -4.019 4.442 0.00 0.00 0 -ATOM 205 O 1 1 5.675 -2.940 1.424 0.00 0.00 0 -ATOM 206 H 1 1 6.456 -2.291 1.537 0.00 0.00 0 -ATOM 207 H 1 1 5.196 -2.518 2.145 0.00 0.00 0 -ATOM 208 O 1 1 3.200 -1.265 1.995 0.00 0.00 0 -ATOM 209 H 1 1 2.494 -1.891 1.825 0.00 0.00 0 -ATOM 210 H 1 1 3.142 -1.237 2.982 0.00 0.00 0 -ATOM 211 O 1 1 5.294 -2.277 4.765 0.00 0.00 0 -ATOM 212 H 1 1 5.414 -2.489 5.767 0.00 0.00 0 -ATOM 213 H 1 1 6.182 -1.872 4.599 0.00 0.00 0 -ATOM 214 O 1 1 2.925 -1.120 4.610 0.00 0.00 0 -ATOM 215 H 1 1 3.779 -1.637 4.718 0.00 0.00 0 -ATOM 216 H 1 1 3.245 -0.179 4.806 0.00 0.00 0 -ATOM 217 O 1 1 -5.595 1.155 1.292 0.00 0.00 0 -ATOM 218 H 1 1 -5.696 1.358 0.305 0.00 0.00 0 -ATOM 219 H 1 1 -6.415 1.602 1.644 0.00 0.00 0 -ATOM 220 O 1 1 -3.308 2.394 1.890 0.00 0.00 0 -ATOM 221 H 1 1 -4.085 1.835 1.699 0.00 0.00 0 -ATOM 222 H 1 1 -2.618 1.709 1.733 0.00 0.00 0 -ATOM 223 O 1 1 -5.624 1.264 4.775 0.00 0.00 0 -ATOM 224 H 1 1 -5.726 0.290 4.620 0.00 0.00 0 -ATOM 225 H 1 1 -6.506 1.613 4.696 0.00 0.00 0 -ATOM 226 O 1 1 -3.674 2.837 4.459 0.00 0.00 0 -ATOM 227 H 1 1 -3.607 2.821 3.474 0.00 0.00 0 -ATOM 228 H 1 1 -4.339 2.078 4.580 0.00 0.00 0 -ATOM 229 O 1 1 -3.567 4.960 1.634 0.00 0.00 0 -ATOM 230 H 1 1 -3.532 5.018 0.617 0.00 0.00 0 -ATOM 231 H 1 1 -3.449 3.947 1.715 0.00 0.00 0 -ATOM 232 O 1 1 -5.857 6.234 1.926 0.00 0.00 0 -ATOM 233 H 1 1 -5.022 5.699 1.976 0.00 0.00 0 -ATOM 234 H 1 1 -5.817 6.501 2.839 0.00 0.00 0 -ATOM 235 O 1 1 -3.120 5.243 5.246 0.00 0.00 0 -ATOM 236 H 1 1 -3.253 5.254 6.235 0.00 0.00 0 -ATOM 237 H 1 1 -3.158 4.219 5.032 0.00 0.00 0 -ATOM 238 O 1 1 -5.367 6.520 4.464 0.00 0.00 0 -ATOM 239 H 1 1 -5.236 7.417 4.630 0.00 0.00 0 -ATOM 240 H 1 1 -4.402 6.259 4.592 0.00 0.00 0 -ATOM 241 O 1 1 -1.239 0.855 1.293 0.00 0.00 0 -ATOM 242 H 1 1 -1.242 0.711 0.346 0.00 0.00 0 -ATOM 243 H 1 1 -0.512 1.390 1.507 0.00 0.00 0 -ATOM 244 O 1 1 0.812 2.374 1.656 0.00 0.00 0 -ATOM 245 H 1 1 0.849 2.641 2.570 0.00 0.00 0 -ATOM 246 H 1 1 1.791 2.200 1.548 0.00 0.00 0 -ATOM 247 O 1 1 -1.220 1.673 4.728 0.00 0.00 0 -ATOM 248 H 1 1 -1.985 2.216 4.395 0.00 0.00 0 -ATOM 249 H 1 1 -0.528 2.266 4.340 0.00 0.00 0 -ATOM 250 O 1 1 1.098 2.880 4.227 0.00 0.00 0 -ATOM 251 H 1 1 1.334 3.770 4.609 0.00 0.00 0 -ATOM 252 H 1 1 1.856 2.397 4.614 0.00 0.00 0 -ATOM 253 O 1 1 1.086 4.931 1.077 0.00 0.00 0 -ATOM 254 H 1 1 0.628 4.094 1.221 0.00 0.00 0 -ATOM 255 H 1 1 0.387 5.437 1.439 0.00 0.00 0 -ATOM 256 O 1 1 -1.106 6.125 1.973 0.00 0.00 0 -ATOM 257 H 1 1 -1.990 5.810 1.748 0.00 0.00 0 -ATOM 258 H 1 1 -1.186 6.264 3.025 0.00 0.00 0 -ATOM 259 O 1 1 1.411 5.281 5.270 0.00 0.00 0 -ATOM 260 H 1 1 1.296 5.281 6.307 0.00 0.00 0 -ATOM 261 H 1 1 2.247 5.898 4.957 0.00 0.00 0 -ATOM 262 O 1 1 -1.001 6.556 4.450 0.00 0.00 0 -ATOM 263 H 1 1 -1.839 6.031 4.798 0.00 0.00 0 -ATOM 264 H 1 1 -0.283 6.474 5.048 0.00 0.00 0 -ATOM 265 O 1 1 3.235 1.205 1.403 0.00 0.00 0 -ATOM 266 H 1 1 3.372 0.975 0.457 0.00 0.00 0 -ATOM 267 H 1 1 3.202 0.223 1.762 0.00 0.00 0 -ATOM 268 O 1 1 5.798 2.326 2.019 0.00 0.00 0 -ATOM 269 H 1 1 4.813 2.058 1.934 0.00 0.00 0 -ATOM 270 H 1 1 5.627 3.254 1.697 0.00 0.00 0 -ATOM 271 O 1 1 3.441 1.281 5.005 0.00 0.00 0 -ATOM 272 H 1 1 3.603 1.288 6.013 0.00 0.00 0 -ATOM 273 H 1 1 4.254 1.815 4.780 0.00 0.00 0 -ATOM 274 O 1 1 5.785 2.837 4.578 0.00 0.00 0 -ATOM 275 H 1 1 6.055 2.804 3.659 0.00 0.00 0 -ATOM 276 H 1 1 5.713 3.824 4.533 0.00 0.00 0 -ATOM 277 O 1 1 5.642 5.053 1.185 0.00 0.00 0 -ATOM 278 H 1 1 5.792 5.111 0.214 0.00 0.00 0 -ATOM 279 H 1 1 6.452 5.594 1.520 0.00 0.00 0 -ATOM 280 O 1 1 3.266 6.474 1.697 0.00 0.00 0 -ATOM 281 H 1 1 2.505 5.928 1.520 0.00 0.00 0 -ATOM 282 H 1 1 4.040 5.904 1.284 0.00 0.00 0 -ATOM 283 O 1 1 5.606 5.545 4.767 0.00 0.00 0 -ATOM 284 H 1 1 5.686 5.483 5.793 0.00 0.00 0 -ATOM 285 H 1 1 6.522 5.886 4.589 0.00 0.00 0 -ATOM 286 O 1 1 3.332 6.700 4.308 0.00 0.00 0 -ATOM 287 H 1 1 3.368 6.618 3.412 0.00 0.00 0 -ATOM 288 H 1 1 4.264 6.237 4.440 0.00 0.00 0 -END -TITLE Step: 430 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.655 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.437 -6.521 -5.064 0.00 0.00 0 -ATOM 2 H 1 1 -4.808 -5.810 -4.842 0.00 0.00 0 -ATOM 3 H 1 1 -6.222 -6.134 -4.685 0.00 0.00 0 -ATOM 4 O 1 1 -3.166 -4.854 -4.569 0.00 0.00 0 -ATOM 5 H 1 1 -2.920 -4.970 -3.549 0.00 0.00 0 -ATOM 6 H 1 1 -3.416 -3.912 -4.679 0.00 0.00 0 -ATOM 7 O 1 1 -5.390 -6.070 -1.452 0.00 0.00 0 -ATOM 8 H 1 1 -6.319 -5.869 -1.592 0.00 0.00 0 -ATOM 9 H 1 1 -5.386 -6.285 -0.384 0.00 0.00 0 -ATOM 10 O 1 1 -2.944 -5.071 -1.992 0.00 0.00 0 -ATOM 11 H 1 1 -3.885 -5.417 -1.805 0.00 0.00 0 -ATOM 12 H 1 1 -3.100 -4.131 -1.693 0.00 0.00 0 -ATOM 13 O 1 1 -3.445 -2.252 -4.955 0.00 0.00 0 -ATOM 14 H 1 1 -2.654 -1.753 -4.707 0.00 0.00 0 -ATOM 15 H 1 1 -3.310 -2.170 -6.002 0.00 0.00 0 -ATOM 16 O 1 1 -5.973 -1.186 -4.627 0.00 0.00 0 -ATOM 17 H 1 1 -5.076 -1.575 -4.888 0.00 0.00 0 -ATOM 18 H 1 1 -5.852 -1.086 -3.702 0.00 0.00 0 -ATOM 19 O 1 1 -3.362 -2.465 -1.266 0.00 0.00 0 -ATOM 20 H 1 1 -2.448 -2.101 -1.415 0.00 0.00 0 -ATOM 21 H 1 1 -3.401 -2.291 -0.286 0.00 0.00 0 -ATOM 22 O 1 1 -5.714 -1.078 -2.113 0.00 0.00 0 -ATOM 23 H 1 1 -4.930 -1.559 -1.904 0.00 0.00 0 -ATOM 24 H 1 1 -6.324 -1.822 -1.802 0.00 0.00 0 -ATOM 25 O 1 1 -1.315 -6.685 -5.103 0.00 0.00 0 -ATOM 26 H 1 1 -2.008 -5.962 -4.889 0.00 0.00 0 -ATOM 27 H 1 1 -1.319 -6.533 -6.087 0.00 0.00 0 -ATOM 28 O 1 1 0.848 -5.136 -4.528 0.00 0.00 0 -ATOM 29 H 1 1 0.096 -5.752 -4.525 0.00 0.00 0 -ATOM 30 H 1 1 0.809 -5.047 -3.537 0.00 0.00 0 -ATOM 31 O 1 1 -1.093 -6.702 -0.983 0.00 0.00 0 -ATOM 32 H 1 1 -1.868 -6.130 -1.295 0.00 0.00 0 -ATOM 33 H 1 1 -1.246 -6.693 0.021 0.00 0.00 0 -ATOM 34 O 1 1 1.074 -5.245 -1.976 0.00 0.00 0 -ATOM 35 H 1 1 0.384 -5.649 -1.394 0.00 0.00 0 -ATOM 36 H 1 1 1.897 -5.872 -1.778 0.00 0.00 0 -ATOM 37 O 1 1 1.153 -2.650 -5.045 0.00 0.00 0 -ATOM 38 H 1 1 1.026 -3.574 -4.773 0.00 0.00 0 -ATOM 39 H 1 1 1.149 -2.819 -6.018 0.00 0.00 0 -ATOM 40 O 1 1 -1.000 -1.149 -4.438 0.00 0.00 0 -ATOM 41 H 1 1 -0.187 -1.721 -4.518 0.00 0.00 0 -ATOM 42 H 1 1 -1.045 -1.281 -3.484 0.00 0.00 0 -ATOM 43 O 1 1 1.279 -2.608 -1.345 0.00 0.00 0 -ATOM 44 H 1 1 1.256 -3.556 -1.607 0.00 0.00 0 -ATOM 45 H 1 1 2.193 -2.336 -1.493 0.00 0.00 0 -ATOM 46 O 1 1 -0.960 -1.398 -1.874 0.00 0.00 0 -ATOM 47 H 1 1 -0.073 -1.690 -1.717 0.00 0.00 0 -ATOM 48 H 1 1 -0.873 -0.438 -1.588 0.00 0.00 0 -ATOM 49 O 1 1 3.422 -6.205 -5.053 0.00 0.00 0 -ATOM 50 H 1 1 2.552 -5.788 -4.823 0.00 0.00 0 -ATOM 51 H 1 1 3.444 -6.190 -6.034 0.00 0.00 0 -ATOM 52 O 1 1 5.849 -5.485 -4.426 0.00 0.00 0 -ATOM 53 H 1 1 4.861 -5.817 -4.619 0.00 0.00 0 -ATOM 54 H 1 1 5.819 -4.640 -4.982 0.00 0.00 0 -ATOM 55 O 1 1 3.553 -6.592 -1.232 0.00 0.00 0 -ATOM 56 H 1 1 3.450 -7.610 -1.383 0.00 0.00 0 -ATOM 57 H 1 1 3.482 -6.529 -0.243 0.00 0.00 0 -ATOM 58 O 1 1 5.742 -5.394 -1.889 0.00 0.00 0 -ATOM 59 H 1 1 5.706 -5.510 -2.900 0.00 0.00 0 -ATOM 60 H 1 1 4.876 -5.850 -1.682 0.00 0.00 0 -ATOM 61 O 1 1 5.592 -2.714 -5.281 0.00 0.00 0 -ATOM 62 H 1 1 6.387 -2.052 -5.026 0.00 0.00 0 -ATOM 63 H 1 1 4.851 -2.223 -4.751 0.00 0.00 0 -ATOM 64 O 1 1 3.582 -1.198 -4.301 0.00 0.00 0 -ATOM 65 H 1 1 2.790 -1.853 -4.464 0.00 0.00 0 -ATOM 66 H 1 1 3.429 -1.263 -3.280 0.00 0.00 0 -ATOM 67 O 1 1 6.092 -2.832 -1.300 0.00 0.00 0 -ATOM 68 H 1 1 5.987 -3.764 -1.670 0.00 0.00 0 -ATOM 69 H 1 1 5.999 -3.094 -0.379 0.00 0.00 0 -ATOM 70 O 1 1 3.533 -1.564 -1.784 0.00 0.00 0 -ATOM 71 H 1 1 4.451 -1.916 -1.379 0.00 0.00 0 -ATOM 72 H 1 1 3.453 -0.620 -1.343 0.00 0.00 0 -ATOM 73 O 1 1 -5.814 1.228 -5.198 0.00 0.00 0 -ATOM 74 H 1 1 -5.949 0.233 -5.126 0.00 0.00 0 -ATOM 75 H 1 1 -5.588 1.245 -6.104 0.00 0.00 0 -ATOM 76 O 1 1 -3.788 2.908 -4.135 0.00 0.00 0 -ATOM 77 H 1 1 -4.546 2.279 -4.397 0.00 0.00 0 -ATOM 78 H 1 1 -3.037 2.347 -4.528 0.00 0.00 0 -ATOM 79 O 1 1 -5.843 1.553 -1.329 0.00 0.00 0 -ATOM 80 H 1 1 -5.843 0.608 -1.601 0.00 0.00 0 -ATOM 81 H 1 1 -6.702 1.820 -1.715 0.00 0.00 0 -ATOM 82 O 1 1 -3.097 2.782 -1.657 0.00 0.00 0 -ATOM 83 H 1 1 -3.283 2.944 -2.693 0.00 0.00 0 -ATOM 84 H 1 1 -3.973 2.329 -1.591 0.00 0.00 0 -ATOM 85 O 1 1 -3.106 5.303 -4.637 0.00 0.00 0 -ATOM 86 H 1 1 -3.341 4.416 -4.453 0.00 0.00 0 -ATOM 87 H 1 1 -3.983 5.742 -4.627 0.00 0.00 0 -ATOM 88 O 1 1 -5.334 6.581 -4.575 0.00 0.00 0 -ATOM 89 H 1 1 -5.409 7.487 -4.773 0.00 0.00 0 -ATOM 90 H 1 1 -5.243 6.540 -3.620 0.00 0.00 0 -ATOM 91 O 1 1 -3.211 5.323 -0.873 0.00 0.00 0 -ATOM 92 H 1 1 -3.215 4.388 -1.160 0.00 0.00 0 -ATOM 93 H 1 1 -2.343 5.578 -1.063 0.00 0.00 0 -ATOM 94 O 1 1 -5.156 6.937 -1.952 0.00 0.00 0 -ATOM 95 H 1 1 -5.178 7.897 -1.681 0.00 0.00 0 -ATOM 96 H 1 1 -4.381 6.453 -1.418 0.00 0.00 0 -ATOM 97 O 1 1 -1.748 1.359 -5.262 0.00 0.00 0 -ATOM 98 H 1 1 -1.469 0.505 -4.953 0.00 0.00 0 -ATOM 99 H 1 1 -1.546 1.319 -6.205 0.00 0.00 0 -ATOM 100 O 1 1 1.142 2.367 -4.542 0.00 0.00 0 -ATOM 101 H 1 1 0.353 2.108 -4.983 0.00 0.00 0 -ATOM 102 H 1 1 1.042 3.323 -4.715 0.00 0.00 0 -ATOM 103 O 1 1 -0.722 1.039 -1.318 0.00 0.00 0 -ATOM 104 H 1 1 -1.408 1.712 -1.645 0.00 0.00 0 -ATOM 105 H 1 1 0.111 1.520 -1.396 0.00 0.00 0 -ATOM 106 O 1 1 1.541 2.283 -2.132 0.00 0.00 0 -ATOM 107 H 1 1 1.363 2.288 -3.136 0.00 0.00 0 -ATOM 108 H 1 1 1.425 3.249 -2.050 0.00 0.00 0 -ATOM 109 O 1 1 1.054 4.944 -4.647 0.00 0.00 0 -ATOM 110 H 1 1 0.273 5.626 -4.398 0.00 0.00 0 -ATOM 111 H 1 1 1.889 5.535 -4.462 0.00 0.00 0 -ATOM 112 O 1 1 -0.941 6.546 -4.256 0.00 0.00 0 -ATOM 113 H 1 1 -1.019 7.547 -4.586 0.00 0.00 0 -ATOM 114 H 1 1 -1.844 6.123 -4.468 0.00 0.00 0 -ATOM 115 O 1 1 1.390 5.003 -1.496 0.00 0.00 0 -ATOM 116 H 1 1 0.508 5.396 -1.582 0.00 0.00 0 -ATOM 117 H 1 1 1.354 4.993 -0.535 0.00 0.00 0 -ATOM 118 O 1 1 -0.931 6.361 -1.779 0.00 0.00 0 -ATOM 119 H 1 1 -0.860 7.169 -1.404 0.00 0.00 0 -ATOM 120 H 1 1 -1.023 6.532 -2.764 0.00 0.00 0 -ATOM 121 O 1 1 3.550 1.469 -4.963 0.00 0.00 0 -ATOM 122 H 1 1 3.595 0.541 -4.639 0.00 0.00 0 -ATOM 123 H 1 1 2.597 1.625 -4.633 0.00 0.00 0 -ATOM 124 O 1 1 5.630 3.016 -4.362 0.00 0.00 0 -ATOM 125 H 1 1 6.416 2.649 -4.767 0.00 0.00 0 -ATOM 126 H 1 1 4.913 2.398 -4.672 0.00 0.00 0 -ATOM 127 O 1 1 3.527 0.878 -1.145 0.00 0.00 0 -ATOM 128 H 1 1 2.780 1.367 -1.585 0.00 0.00 0 -ATOM 129 H 1 1 4.242 1.432 -1.312 0.00 0.00 0 -ATOM 130 O 1 1 5.313 2.997 -1.812 0.00 0.00 0 -ATOM 131 H 1 1 5.320 3.066 -2.814 0.00 0.00 0 -ATOM 132 H 1 1 5.441 3.935 -1.537 0.00 0.00 0 -ATOM 133 O 1 1 5.645 5.539 -5.186 0.00 0.00 0 -ATOM 134 H 1 1 6.545 5.784 -4.945 0.00 0.00 0 -ATOM 135 H 1 1 5.584 4.603 -4.831 0.00 0.00 0 -ATOM 136 O 1 1 3.253 6.512 -4.702 0.00 0.00 0 -ATOM 137 H 1 1 3.534 7.484 -4.725 0.00 0.00 0 -ATOM 138 H 1 1 4.185 6.167 -5.074 0.00 0.00 0 -ATOM 139 O 1 1 5.958 5.626 -1.294 0.00 0.00 0 -ATOM 140 H 1 1 6.695 5.995 -1.791 0.00 0.00 0 -ATOM 141 H 1 1 5.131 6.087 -1.562 0.00 0.00 0 -ATOM 142 O 1 1 3.386 6.513 -2.015 0.00 0.00 0 -ATOM 143 H 1 1 2.611 5.883 -1.947 0.00 0.00 0 -ATOM 144 H 1 1 3.410 6.486 -2.978 0.00 0.00 0 -ATOM 145 O 1 1 -5.695 -6.845 0.867 0.00 0.00 0 -ATOM 146 H 1 1 -6.521 -6.379 1.249 0.00 0.00 0 -ATOM 147 H 1 1 -5.749 -7.782 1.259 0.00 0.00 0 -ATOM 148 O 1 1 -3.643 -5.433 1.587 0.00 0.00 0 -ATOM 149 H 1 1 -4.309 -6.109 1.304 0.00 0.00 0 -ATOM 150 H 1 1 -2.822 -5.923 1.781 0.00 0.00 0 -ATOM 151 O 1 1 -5.696 -6.391 4.833 0.00 0.00 0 -ATOM 152 H 1 1 -5.716 -6.656 5.720 0.00 0.00 0 -ATOM 153 H 1 1 -6.441 -5.842 4.699 0.00 0.00 0 -ATOM 154 O 1 1 -3.571 -5.088 4.232 0.00 0.00 0 -ATOM 155 H 1 1 -3.855 -5.018 3.320 0.00 0.00 0 -ATOM 156 H 1 1 -4.424 -5.563 4.491 0.00 0.00 0 -ATOM 157 O 1 1 -3.622 -2.550 1.431 0.00 0.00 0 -ATOM 158 H 1 1 -3.684 -3.461 1.478 0.00 0.00 0 -ATOM 159 H 1 1 -2.663 -2.635 1.568 0.00 0.00 0 -ATOM 160 O 1 1 -5.838 -1.371 1.648 0.00 0.00 0 -ATOM 161 H 1 1 -4.921 -1.764 1.532 0.00 0.00 0 -ATOM 162 H 1 1 -5.676 -0.364 1.625 0.00 0.00 0 -ATOM 163 O 1 1 -3.338 -2.390 5.175 0.00 0.00 0 -ATOM 164 H 1 1 -3.147 -3.291 4.930 0.00 0.00 0 -ATOM 165 H 1 1 -2.558 -1.944 4.857 0.00 0.00 0 -ATOM 166 O 1 1 -5.826 -1.435 4.439 0.00 0.00 0 -ATOM 167 H 1 1 -5.590 -1.398 3.453 0.00 0.00 0 -ATOM 168 H 1 1 -5.097 -1.864 4.761 0.00 0.00 0 -ATOM 169 O 1 1 -1.329 -6.652 1.832 0.00 0.00 0 -ATOM 170 H 1 1 -0.393 -6.193 1.883 0.00 0.00 0 -ATOM 171 H 1 1 -1.066 -7.557 1.931 0.00 0.00 0 -ATOM 172 O 1 1 0.924 -5.578 1.903 0.00 0.00 0 -ATOM 173 H 1 1 1.155 -5.344 2.837 0.00 0.00 0 -ATOM 174 H 1 1 1.806 -5.993 1.805 0.00 0.00 0 -ATOM 175 O 1 1 -1.339 -6.107 5.053 0.00 0.00 0 -ATOM 176 H 1 1 -2.010 -5.458 4.746 0.00 0.00 0 -ATOM 177 H 1 1 -1.563 -6.950 4.534 0.00 0.00 0 -ATOM 178 O 1 1 1.056 -5.349 4.528 0.00 0.00 0 -ATOM 179 H 1 1 0.142 -5.663 4.844 0.00 0.00 0 -ATOM 180 H 1 1 1.136 -4.373 4.819 0.00 0.00 0 -ATOM 181 O 1 1 0.992 -2.814 1.292 0.00 0.00 0 -ATOM 182 H 1 1 1.039 -2.903 0.374 0.00 0.00 0 -ATOM 183 H 1 1 0.649 -3.663 1.450 0.00 0.00 0 -ATOM 184 O 1 1 -1.259 -1.662 2.049 0.00 0.00 0 -ATOM 185 H 1 1 -0.231 -1.874 1.820 0.00 0.00 0 -ATOM 186 H 1 1 -1.279 -0.708 1.669 0.00 0.00 0 -ATOM 187 O 1 1 0.951 -2.760 5.059 0.00 0.00 0 -ATOM 188 H 1 1 0.206 -2.170 4.899 0.00 0.00 0 -ATOM 189 H 1 1 1.655 -2.066 4.904 0.00 0.00 0 -ATOM 190 O 1 1 -1.143 -1.233 4.550 0.00 0.00 0 -ATOM 191 H 1 1 -1.304 -1.288 3.646 0.00 0.00 0 -ATOM 192 H 1 1 -1.078 -0.227 4.510 0.00 0.00 0 -ATOM 193 O 1 1 3.267 -6.655 1.444 0.00 0.00 0 -ATOM 194 H 1 1 4.170 -6.364 1.594 0.00 0.00 0 -ATOM 195 H 1 1 3.287 -7.692 1.589 0.00 0.00 0 -ATOM 196 O 1 1 5.823 -5.515 1.878 0.00 0.00 0 -ATOM 197 H 1 1 5.735 -5.286 2.844 0.00 0.00 0 -ATOM 198 H 1 1 5.661 -4.625 1.560 0.00 0.00 0 -ATOM 199 O 1 1 3.462 -6.376 5.025 0.00 0.00 0 -ATOM 200 H 1 1 2.559 -5.988 4.688 0.00 0.00 0 -ATOM 201 H 1 1 3.348 -7.278 4.615 0.00 0.00 0 -ATOM 202 O 1 1 5.684 -4.953 4.497 0.00 0.00 0 -ATOM 203 H 1 1 4.917 -5.493 4.746 0.00 0.00 0 -ATOM 204 H 1 1 5.405 -4.061 4.424 0.00 0.00 0 -ATOM 205 O 1 1 5.663 -2.937 1.424 0.00 0.00 0 -ATOM 206 H 1 1 6.357 -2.339 1.478 0.00 0.00 0 -ATOM 207 H 1 1 5.204 -2.551 2.156 0.00 0.00 0 -ATOM 208 O 1 1 3.191 -1.255 2.015 0.00 0.00 0 -ATOM 209 H 1 1 2.427 -1.823 1.831 0.00 0.00 0 -ATOM 210 H 1 1 3.158 -1.273 2.953 0.00 0.00 0 -ATOM 211 O 1 1 5.296 -2.295 4.778 0.00 0.00 0 -ATOM 212 H 1 1 5.391 -2.476 5.849 0.00 0.00 0 -ATOM 213 H 1 1 6.184 -1.875 4.647 0.00 0.00 0 -ATOM 214 O 1 1 2.926 -1.131 4.615 0.00 0.00 0 -ATOM 215 H 1 1 3.782 -1.541 4.760 0.00 0.00 0 -ATOM 216 H 1 1 3.119 -0.174 4.847 0.00 0.00 0 -ATOM 217 O 1 1 -5.594 1.144 1.300 0.00 0.00 0 -ATOM 218 H 1 1 -5.703 1.414 0.338 0.00 0.00 0 -ATOM 219 H 1 1 -6.458 1.628 1.644 0.00 0.00 0 -ATOM 220 O 1 1 -3.307 2.400 1.904 0.00 0.00 0 -ATOM 221 H 1 1 -4.116 1.807 1.703 0.00 0.00 0 -ATOM 222 H 1 1 -2.609 1.714 1.726 0.00 0.00 0 -ATOM 223 O 1 1 -5.606 1.254 4.800 0.00 0.00 0 -ATOM 224 H 1 1 -5.741 0.276 4.644 0.00 0.00 0 -ATOM 225 H 1 1 -6.554 1.614 4.767 0.00 0.00 0 -ATOM 226 O 1 1 -3.675 2.839 4.453 0.00 0.00 0 -ATOM 227 H 1 1 -3.696 2.778 3.509 0.00 0.00 0 -ATOM 228 H 1 1 -4.329 2.022 4.659 0.00 0.00 0 -ATOM 229 O 1 1 -3.569 4.965 1.636 0.00 0.00 0 -ATOM 230 H 1 1 -3.532 5.067 0.641 0.00 0.00 0 -ATOM 231 H 1 1 -3.391 3.995 1.698 0.00 0.00 0 -ATOM 232 O 1 1 -5.852 6.229 1.942 0.00 0.00 0 -ATOM 233 H 1 1 -5.041 5.673 1.975 0.00 0.00 0 -ATOM 234 H 1 1 -5.912 6.535 2.872 0.00 0.00 0 -ATOM 235 O 1 1 -3.127 5.248 5.268 0.00 0.00 0 -ATOM 236 H 1 1 -3.254 5.303 6.242 0.00 0.00 0 -ATOM 237 H 1 1 -3.130 4.283 5.081 0.00 0.00 0 -ATOM 238 O 1 1 -5.353 6.522 4.489 0.00 0.00 0 -ATOM 239 H 1 1 -5.305 7.539 4.602 0.00 0.00 0 -ATOM 240 H 1 1 -4.396 6.143 4.677 0.00 0.00 0 -ATOM 241 O 1 1 -1.234 0.850 1.284 0.00 0.00 0 -ATOM 242 H 1 1 -1.224 0.699 0.304 0.00 0.00 0 -ATOM 243 H 1 1 -0.413 1.478 1.434 0.00 0.00 0 -ATOM 244 O 1 1 0.804 2.385 1.673 0.00 0.00 0 -ATOM 245 H 1 1 0.879 2.637 2.560 0.00 0.00 0 -ATOM 246 H 1 1 1.825 2.153 1.446 0.00 0.00 0 -ATOM 247 O 1 1 -1.240 1.661 4.751 0.00 0.00 0 -ATOM 248 H 1 1 -2.039 2.168 4.481 0.00 0.00 0 -ATOM 249 H 1 1 -0.581 2.273 4.356 0.00 0.00 0 -ATOM 250 O 1 1 1.101 2.884 4.239 0.00 0.00 0 -ATOM 251 H 1 1 1.297 3.774 4.634 0.00 0.00 0 -ATOM 252 H 1 1 1.808 2.345 4.660 0.00 0.00 0 -ATOM 253 O 1 1 1.065 4.923 1.085 0.00 0.00 0 -ATOM 254 H 1 1 0.578 4.117 1.210 0.00 0.00 0 -ATOM 255 H 1 1 0.344 5.438 1.495 0.00 0.00 0 -ATOM 256 O 1 1 -1.089 6.142 1.981 0.00 0.00 0 -ATOM 257 H 1 1 -2.009 5.824 1.809 0.00 0.00 0 -ATOM 258 H 1 1 -1.157 6.284 2.952 0.00 0.00 0 -ATOM 259 O 1 1 1.409 5.270 5.289 0.00 0.00 0 -ATOM 260 H 1 1 1.281 5.309 6.275 0.00 0.00 0 -ATOM 261 H 1 1 2.163 5.871 5.067 0.00 0.00 0 -ATOM 262 O 1 1 -1.000 6.560 4.451 0.00 0.00 0 -ATOM 263 H 1 1 -1.785 6.015 4.863 0.00 0.00 0 -ATOM 264 H 1 1 -0.230 6.490 5.079 0.00 0.00 0 -ATOM 265 O 1 1 3.253 1.206 1.401 0.00 0.00 0 -ATOM 266 H 1 1 3.336 1.037 0.439 0.00 0.00 0 -ATOM 267 H 1 1 3.239 0.239 1.752 0.00 0.00 0 -ATOM 268 O 1 1 5.790 2.325 2.024 0.00 0.00 0 -ATOM 269 H 1 1 4.830 2.042 1.958 0.00 0.00 0 -ATOM 270 H 1 1 5.684 3.258 1.776 0.00 0.00 0 -ATOM 271 O 1 1 3.448 1.281 5.023 0.00 0.00 0 -ATOM 272 H 1 1 3.540 1.366 5.973 0.00 0.00 0 -ATOM 273 H 1 1 4.261 1.783 4.743 0.00 0.00 0 -ATOM 274 O 1 1 5.793 2.848 4.608 0.00 0.00 0 -ATOM 275 H 1 1 6.055 2.838 3.702 0.00 0.00 0 -ATOM 276 H 1 1 5.609 3.820 4.542 0.00 0.00 0 -ATOM 277 O 1 1 5.642 5.034 1.191 0.00 0.00 0 -ATOM 278 H 1 1 5.802 5.126 0.216 0.00 0.00 0 -ATOM 279 H 1 1 6.453 5.607 1.450 0.00 0.00 0 -ATOM 280 O 1 1 3.292 6.468 1.706 0.00 0.00 0 -ATOM 281 H 1 1 2.463 5.878 1.409 0.00 0.00 0 -ATOM 282 H 1 1 3.995 5.890 1.253 0.00 0.00 0 -ATOM 283 O 1 1 5.597 5.553 4.788 0.00 0.00 0 -ATOM 284 H 1 1 5.585 5.488 5.773 0.00 0.00 0 -ATOM 285 H 1 1 6.570 5.927 4.617 0.00 0.00 0 -ATOM 286 O 1 1 3.319 6.699 4.318 0.00 0.00 0 -ATOM 287 H 1 1 3.414 6.646 3.344 0.00 0.00 0 -ATOM 288 H 1 1 4.315 6.223 4.415 0.00 0.00 0 -END -TITLE Step: 440 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.707 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.428 -6.539 -5.090 0.00 0.00 0 -ATOM 2 H 1 1 -4.775 -5.826 -4.899 0.00 0.00 0 -ATOM 3 H 1 1 -6.168 -6.133 -4.643 0.00 0.00 0 -ATOM 4 O 1 1 -3.161 -4.857 -4.588 0.00 0.00 0 -ATOM 5 H 1 1 -2.979 -5.042 -3.592 0.00 0.00 0 -ATOM 6 H 1 1 -3.467 -3.921 -4.703 0.00 0.00 0 -ATOM 7 O 1 1 -5.370 -6.086 -1.447 0.00 0.00 0 -ATOM 8 H 1 1 -6.394 -5.923 -1.681 0.00 0.00 0 -ATOM 9 H 1 1 -5.473 -6.296 -0.398 0.00 0.00 0 -ATOM 10 O 1 1 -2.941 -5.063 -2.006 0.00 0.00 0 -ATOM 11 H 1 1 -3.853 -5.375 -1.845 0.00 0.00 0 -ATOM 12 H 1 1 -3.039 -4.083 -1.760 0.00 0.00 0 -ATOM 13 O 1 1 -3.458 -2.259 -4.962 0.00 0.00 0 -ATOM 14 H 1 1 -2.682 -1.696 -4.774 0.00 0.00 0 -ATOM 15 H 1 1 -3.334 -2.226 -5.992 0.00 0.00 0 -ATOM 16 O 1 1 -5.977 -1.173 -4.648 0.00 0.00 0 -ATOM 17 H 1 1 -5.070 -1.582 -4.844 0.00 0.00 0 -ATOM 18 H 1 1 -5.897 -1.091 -3.685 0.00 0.00 0 -ATOM 19 O 1 1 -3.375 -2.449 -1.281 0.00 0.00 0 -ATOM 20 H 1 1 -2.439 -2.125 -1.453 0.00 0.00 0 -ATOM 21 H 1 1 -3.404 -2.248 -0.330 0.00 0.00 0 -ATOM 22 O 1 1 -5.714 -1.071 -2.121 0.00 0.00 0 -ATOM 23 H 1 1 -4.864 -1.567 -1.929 0.00 0.00 0 -ATOM 24 H 1 1 -6.277 -1.783 -1.836 0.00 0.00 0 -ATOM 25 O 1 1 -1.319 -6.679 -5.122 0.00 0.00 0 -ATOM 26 H 1 1 -2.058 -6.024 -4.935 0.00 0.00 0 -ATOM 27 H 1 1 -1.290 -6.498 -6.062 0.00 0.00 0 -ATOM 28 O 1 1 0.841 -5.136 -4.547 0.00 0.00 0 -ATOM 29 H 1 1 0.101 -5.849 -4.583 0.00 0.00 0 -ATOM 30 H 1 1 0.862 -5.067 -3.488 0.00 0.00 0 -ATOM 31 O 1 1 -1.100 -6.709 -0.973 0.00 0.00 0 -ATOM 32 H 1 1 -1.841 -6.147 -1.319 0.00 0.00 0 -ATOM 33 H 1 1 -1.292 -6.629 -0.062 0.00 0.00 0 -ATOM 34 O 1 1 1.082 -5.251 -1.973 0.00 0.00 0 -ATOM 35 H 1 1 0.419 -5.694 -1.443 0.00 0.00 0 -ATOM 36 H 1 1 1.812 -5.816 -1.787 0.00 0.00 0 -ATOM 37 O 1 1 1.133 -2.640 -5.073 0.00 0.00 0 -ATOM 38 H 1 1 1.034 -3.560 -4.785 0.00 0.00 0 -ATOM 39 H 1 1 1.150 -2.805 -6.064 0.00 0.00 0 -ATOM 40 O 1 1 -0.999 -1.151 -4.448 0.00 0.00 0 -ATOM 41 H 1 1 -0.204 -1.741 -4.584 0.00 0.00 0 -ATOM 42 H 1 1 -1.069 -1.305 -3.519 0.00 0.00 0 -ATOM 43 O 1 1 1.288 -2.605 -1.347 0.00 0.00 0 -ATOM 44 H 1 1 1.269 -3.534 -1.557 0.00 0.00 0 -ATOM 45 H 1 1 2.236 -2.341 -1.537 0.00 0.00 0 -ATOM 46 O 1 1 -0.989 -1.414 -1.873 0.00 0.00 0 -ATOM 47 H 1 1 -0.029 -1.685 -1.666 0.00 0.00 0 -ATOM 48 H 1 1 -0.834 -0.436 -1.561 0.00 0.00 0 -ATOM 49 O 1 1 3.429 -6.199 -5.080 0.00 0.00 0 -ATOM 50 H 1 1 2.527 -5.778 -4.839 0.00 0.00 0 -ATOM 51 H 1 1 3.407 -6.075 -6.113 0.00 0.00 0 -ATOM 52 O 1 1 5.852 -5.485 -4.467 0.00 0.00 0 -ATOM 53 H 1 1 4.811 -5.763 -4.617 0.00 0.00 0 -ATOM 54 H 1 1 5.843 -4.688 -4.988 0.00 0.00 0 -ATOM 55 O 1 1 3.553 -6.618 -1.209 0.00 0.00 0 -ATOM 56 H 1 1 3.466 -7.655 -1.381 0.00 0.00 0 -ATOM 57 H 1 1 3.411 -6.576 -0.218 0.00 0.00 0 -ATOM 58 O 1 1 5.729 -5.385 -1.885 0.00 0.00 0 -ATOM 59 H 1 1 5.764 -5.507 -2.869 0.00 0.00 0 -ATOM 60 H 1 1 4.885 -5.847 -1.684 0.00 0.00 0 -ATOM 61 O 1 1 5.593 -2.687 -5.317 0.00 0.00 0 -ATOM 62 H 1 1 6.338 -2.122 -5.034 0.00 0.00 0 -ATOM 63 H 1 1 4.868 -2.248 -4.874 0.00 0.00 0 -ATOM 64 O 1 1 3.582 -1.197 -4.327 0.00 0.00 0 -ATOM 65 H 1 1 2.869 -1.793 -4.464 0.00 0.00 0 -ATOM 66 H 1 1 3.378 -1.199 -3.329 0.00 0.00 0 -ATOM 67 O 1 1 6.090 -2.832 -1.295 0.00 0.00 0 -ATOM 68 H 1 1 5.969 -3.673 -1.709 0.00 0.00 0 -ATOM 69 H 1 1 6.048 -3.196 -0.388 0.00 0.00 0 -ATOM 70 O 1 1 3.559 -1.581 -1.780 0.00 0.00 0 -ATOM 71 H 1 1 4.359 -1.901 -1.397 0.00 0.00 0 -ATOM 72 H 1 1 3.415 -0.704 -1.374 0.00 0.00 0 -ATOM 73 O 1 1 -5.814 1.229 -5.215 0.00 0.00 0 -ATOM 74 H 1 1 -5.940 0.306 -5.092 0.00 0.00 0 -ATOM 75 H 1 1 -5.513 1.234 -6.164 0.00 0.00 0 -ATOM 76 O 1 1 -3.790 2.897 -4.136 0.00 0.00 0 -ATOM 77 H 1 1 -4.566 2.266 -4.383 0.00 0.00 0 -ATOM 78 H 1 1 -3.077 2.381 -4.618 0.00 0.00 0 -ATOM 79 O 1 1 -5.850 1.555 -1.338 0.00 0.00 0 -ATOM 80 H 1 1 -5.852 0.626 -1.629 0.00 0.00 0 -ATOM 81 H 1 1 -6.730 1.856 -1.698 0.00 0.00 0 -ATOM 82 O 1 1 -3.090 2.792 -1.674 0.00 0.00 0 -ATOM 83 H 1 1 -3.290 2.894 -2.660 0.00 0.00 0 -ATOM 84 H 1 1 -3.924 2.317 -1.577 0.00 0.00 0 -ATOM 85 O 1 1 -3.100 5.310 -4.663 0.00 0.00 0 -ATOM 86 H 1 1 -3.389 4.397 -4.483 0.00 0.00 0 -ATOM 87 H 1 1 -3.983 5.606 -4.658 0.00 0.00 0 -ATOM 88 O 1 1 -5.337 6.577 -4.595 0.00 0.00 0 -ATOM 89 H 1 1 -5.413 7.513 -4.773 0.00 0.00 0 -ATOM 90 H 1 1 -5.251 6.505 -3.625 0.00 0.00 0 -ATOM 91 O 1 1 -3.199 5.333 -0.857 0.00 0.00 0 -ATOM 92 H 1 1 -3.157 4.365 -1.135 0.00 0.00 0 -ATOM 93 H 1 1 -2.270 5.558 -1.038 0.00 0.00 0 -ATOM 94 O 1 1 -5.158 6.948 -1.969 0.00 0.00 0 -ATOM 95 H 1 1 -5.120 7.838 -1.670 0.00 0.00 0 -ATOM 96 H 1 1 -4.428 6.510 -1.477 0.00 0.00 0 -ATOM 97 O 1 1 -1.743 1.354 -5.289 0.00 0.00 0 -ATOM 98 H 1 1 -1.422 0.481 -5.010 0.00 0.00 0 -ATOM 99 H 1 1 -1.520 1.387 -6.197 0.00 0.00 0 -ATOM 100 O 1 1 1.149 2.361 -4.554 0.00 0.00 0 -ATOM 101 H 1 1 0.311 2.050 -4.988 0.00 0.00 0 -ATOM 102 H 1 1 1.112 3.324 -4.728 0.00 0.00 0 -ATOM 103 O 1 1 -0.721 1.027 -1.325 0.00 0.00 0 -ATOM 104 H 1 1 -1.346 1.720 -1.651 0.00 0.00 0 -ATOM 105 H 1 1 0.132 1.541 -1.376 0.00 0.00 0 -ATOM 106 O 1 1 1.524 2.287 -2.134 0.00 0.00 0 -ATOM 107 H 1 1 1.396 2.283 -3.139 0.00 0.00 0 -ATOM 108 H 1 1 1.393 3.228 -2.169 0.00 0.00 0 -ATOM 109 O 1 1 1.059 4.966 -4.687 0.00 0.00 0 -ATOM 110 H 1 1 0.356 5.583 -4.367 0.00 0.00 0 -ATOM 111 H 1 1 1.847 5.545 -4.495 0.00 0.00 0 -ATOM 112 O 1 1 -0.928 6.543 -4.270 0.00 0.00 0 -ATOM 113 H 1 1 -1.023 7.481 -4.632 0.00 0.00 0 -ATOM 114 H 1 1 -1.815 6.171 -4.448 0.00 0.00 0 -ATOM 115 O 1 1 1.387 4.997 -1.484 0.00 0.00 0 -ATOM 116 H 1 1 0.511 5.428 -1.583 0.00 0.00 0 -ATOM 117 H 1 1 1.349 4.953 -0.454 0.00 0.00 0 -ATOM 118 O 1 1 -0.930 6.343 -1.785 0.00 0.00 0 -ATOM 119 H 1 1 -0.814 7.262 -1.363 0.00 0.00 0 -ATOM 120 H 1 1 -0.971 6.496 -2.750 0.00 0.00 0 -ATOM 121 O 1 1 3.545 1.480 -4.991 0.00 0.00 0 -ATOM 122 H 1 1 3.551 0.548 -4.749 0.00 0.00 0 -ATOM 123 H 1 1 2.535 1.695 -4.642 0.00 0.00 0 -ATOM 124 O 1 1 5.623 3.020 -4.384 0.00 0.00 0 -ATOM 125 H 1 1 6.445 2.710 -4.797 0.00 0.00 0 -ATOM 126 H 1 1 4.951 2.396 -4.734 0.00 0.00 0 -ATOM 127 O 1 1 3.533 0.860 -1.131 0.00 0.00 0 -ATOM 128 H 1 1 2.845 1.391 -1.532 0.00 0.00 0 -ATOM 129 H 1 1 4.226 1.460 -1.378 0.00 0.00 0 -ATOM 130 O 1 1 5.311 3.002 -1.829 0.00 0.00 0 -ATOM 131 H 1 1 5.295 3.129 -2.777 0.00 0.00 0 -ATOM 132 H 1 1 5.446 3.940 -1.580 0.00 0.00 0 -ATOM 133 O 1 1 5.631 5.531 -5.203 0.00 0.00 0 -ATOM 134 H 1 1 6.602 5.729 -5.068 0.00 0.00 0 -ATOM 135 H 1 1 5.637 4.625 -4.872 0.00 0.00 0 -ATOM 136 O 1 1 3.241 6.519 -4.738 0.00 0.00 0 -ATOM 137 H 1 1 3.500 7.471 -4.731 0.00 0.00 0 -ATOM 138 H 1 1 4.139 6.206 -5.079 0.00 0.00 0 -ATOM 139 O 1 1 5.958 5.600 -1.330 0.00 0.00 0 -ATOM 140 H 1 1 6.719 6.018 -1.769 0.00 0.00 0 -ATOM 141 H 1 1 5.064 6.059 -1.585 0.00 0.00 0 -ATOM 142 O 1 1 3.390 6.515 -1.999 0.00 0.00 0 -ATOM 143 H 1 1 2.643 5.848 -1.947 0.00 0.00 0 -ATOM 144 H 1 1 3.437 6.456 -2.958 0.00 0.00 0 -ATOM 145 O 1 1 -5.700 -6.859 0.882 0.00 0.00 0 -ATOM 146 H 1 1 -6.488 -6.365 1.236 0.00 0.00 0 -ATOM 147 H 1 1 -5.797 -7.696 1.270 0.00 0.00 0 -ATOM 148 O 1 1 -3.627 -5.418 1.593 0.00 0.00 0 -ATOM 149 H 1 1 -4.255 -6.077 1.237 0.00 0.00 0 -ATOM 150 H 1 1 -2.775 -5.857 1.801 0.00 0.00 0 -ATOM 151 O 1 1 -5.683 -6.374 4.831 0.00 0.00 0 -ATOM 152 H 1 1 -5.675 -6.732 5.762 0.00 0.00 0 -ATOM 153 H 1 1 -6.517 -5.848 4.673 0.00 0.00 0 -ATOM 154 O 1 1 -3.585 -5.083 4.255 0.00 0.00 0 -ATOM 155 H 1 1 -3.826 -5.018 3.305 0.00 0.00 0 -ATOM 156 H 1 1 -4.411 -5.530 4.491 0.00 0.00 0 -ATOM 157 O 1 1 -3.631 -2.547 1.431 0.00 0.00 0 -ATOM 158 H 1 1 -3.776 -3.552 1.476 0.00 0.00 0 -ATOM 159 H 1 1 -2.656 -2.672 1.561 0.00 0.00 0 -ATOM 160 O 1 1 -5.831 -1.369 1.672 0.00 0.00 0 -ATOM 161 H 1 1 -4.959 -1.740 1.502 0.00 0.00 0 -ATOM 162 H 1 1 -5.692 -0.351 1.640 0.00 0.00 0 -ATOM 163 O 1 1 -3.341 -2.398 5.197 0.00 0.00 0 -ATOM 164 H 1 1 -3.109 -3.339 4.960 0.00 0.00 0 -ATOM 165 H 1 1 -2.572 -1.970 4.834 0.00 0.00 0 -ATOM 166 O 1 1 -5.828 -1.449 4.436 0.00 0.00 0 -ATOM 167 H 1 1 -5.687 -1.439 3.494 0.00 0.00 0 -ATOM 168 H 1 1 -5.076 -1.915 4.798 0.00 0.00 0 -ATOM 169 O 1 1 -1.336 -6.658 1.817 0.00 0.00 0 -ATOM 170 H 1 1 -0.449 -6.223 1.924 0.00 0.00 0 -ATOM 171 H 1 1 -1.002 -7.544 1.959 0.00 0.00 0 -ATOM 172 O 1 1 0.940 -5.568 1.924 0.00 0.00 0 -ATOM 173 H 1 1 1.177 -5.318 2.864 0.00 0.00 0 -ATOM 174 H 1 1 1.821 -6.040 1.789 0.00 0.00 0 -ATOM 175 O 1 1 -1.337 -6.104 5.057 0.00 0.00 0 -ATOM 176 H 1 1 -2.003 -5.501 4.764 0.00 0.00 0 -ATOM 177 H 1 1 -1.528 -6.974 4.654 0.00 0.00 0 -ATOM 178 O 1 1 1.055 -5.340 4.533 0.00 0.00 0 -ATOM 179 H 1 1 0.154 -5.686 4.830 0.00 0.00 0 -ATOM 180 H 1 1 1.103 -4.400 4.826 0.00 0.00 0 -ATOM 181 O 1 1 0.987 -2.792 1.299 0.00 0.00 0 -ATOM 182 H 1 1 0.992 -2.870 0.268 0.00 0.00 0 -ATOM 183 H 1 1 0.553 -3.727 1.537 0.00 0.00 0 -ATOM 184 O 1 1 -1.261 -1.649 2.068 0.00 0.00 0 -ATOM 185 H 1 1 -0.328 -1.878 1.808 0.00 0.00 0 -ATOM 186 H 1 1 -1.248 -0.727 1.701 0.00 0.00 0 -ATOM 187 O 1 1 0.942 -2.762 5.087 0.00 0.00 0 -ATOM 188 H 1 1 0.229 -2.154 4.868 0.00 0.00 0 -ATOM 189 H 1 1 1.613 -2.035 4.852 0.00 0.00 0 -ATOM 190 O 1 1 -1.128 -1.222 4.570 0.00 0.00 0 -ATOM 191 H 1 1 -1.276 -1.315 3.575 0.00 0.00 0 -ATOM 192 H 1 1 -1.091 -0.187 4.541 0.00 0.00 0 -ATOM 193 O 1 1 3.276 -6.663 1.439 0.00 0.00 0 -ATOM 194 H 1 1 4.235 -6.308 1.626 0.00 0.00 0 -ATOM 195 H 1 1 3.271 -7.708 1.602 0.00 0.00 0 -ATOM 196 O 1 1 5.820 -5.516 1.889 0.00 0.00 0 -ATOM 197 H 1 1 5.794 -5.308 2.848 0.00 0.00 0 -ATOM 198 H 1 1 5.656 -4.581 1.497 0.00 0.00 0 -ATOM 199 O 1 1 3.466 -6.389 5.051 0.00 0.00 0 -ATOM 200 H 1 1 2.624 -6.026 4.673 0.00 0.00 0 -ATOM 201 H 1 1 3.370 -7.312 4.687 0.00 0.00 0 -ATOM 202 O 1 1 5.696 -4.949 4.522 0.00 0.00 0 -ATOM 203 H 1 1 4.890 -5.508 4.778 0.00 0.00 0 -ATOM 204 H 1 1 5.421 -4.019 4.444 0.00 0.00 0 -ATOM 205 O 1 1 5.647 -2.942 1.426 0.00 0.00 0 -ATOM 206 H 1 1 6.407 -2.289 1.418 0.00 0.00 0 -ATOM 207 H 1 1 5.167 -2.562 2.160 0.00 0.00 0 -ATOM 208 O 1 1 3.183 -1.247 2.031 0.00 0.00 0 -ATOM 209 H 1 1 2.351 -1.764 1.810 0.00 0.00 0 -ATOM 210 H 1 1 3.154 -1.310 3.005 0.00 0.00 0 -ATOM 211 O 1 1 5.297 -2.312 4.802 0.00 0.00 0 -ATOM 212 H 1 1 5.357 -2.452 5.811 0.00 0.00 0 -ATOM 213 H 1 1 6.190 -1.887 4.698 0.00 0.00 0 -ATOM 214 O 1 1 2.921 -1.143 4.620 0.00 0.00 0 -ATOM 215 H 1 1 3.837 -1.452 4.817 0.00 0.00 0 -ATOM 216 H 1 1 2.993 -0.163 4.884 0.00 0.00 0 -ATOM 217 O 1 1 -5.594 1.139 1.309 0.00 0.00 0 -ATOM 218 H 1 1 -5.705 1.448 0.403 0.00 0.00 0 -ATOM 219 H 1 1 -6.445 1.620 1.623 0.00 0.00 0 -ATOM 220 O 1 1 -3.308 2.399 1.923 0.00 0.00 0 -ATOM 221 H 1 1 -4.116 1.833 1.705 0.00 0.00 0 -ATOM 222 H 1 1 -2.597 1.752 1.709 0.00 0.00 0 -ATOM 223 O 1 1 -5.594 1.240 4.828 0.00 0.00 0 -ATOM 224 H 1 1 -5.761 0.295 4.677 0.00 0.00 0 -ATOM 225 H 1 1 -6.535 1.616 4.846 0.00 0.00 0 -ATOM 226 O 1 1 -3.674 2.838 4.460 0.00 0.00 0 -ATOM 227 H 1 1 -3.780 2.742 3.482 0.00 0.00 0 -ATOM 228 H 1 1 -4.303 2.084 4.712 0.00 0.00 0 -ATOM 229 O 1 1 -3.572 4.971 1.639 0.00 0.00 0 -ATOM 230 H 1 1 -3.533 5.111 0.675 0.00 0.00 0 -ATOM 231 H 1 1 -3.337 4.030 1.703 0.00 0.00 0 -ATOM 232 O 1 1 -5.847 6.228 1.958 0.00 0.00 0 -ATOM 233 H 1 1 -5.044 5.648 1.967 0.00 0.00 0 -ATOM 234 H 1 1 -5.962 6.522 2.922 0.00 0.00 0 -ATOM 235 O 1 1 -3.130 5.258 5.294 0.00 0.00 0 -ATOM 236 H 1 1 -3.236 5.316 6.236 0.00 0.00 0 -ATOM 237 H 1 1 -3.144 4.326 5.122 0.00 0.00 0 -ATOM 238 O 1 1 -5.339 6.526 4.518 0.00 0.00 0 -ATOM 239 H 1 1 -5.348 7.578 4.586 0.00 0.00 0 -ATOM 240 H 1 1 -4.474 6.054 4.758 0.00 0.00 0 -ATOM 241 O 1 1 -1.231 0.844 1.277 0.00 0.00 0 -ATOM 242 H 1 1 -1.170 0.744 0.281 0.00 0.00 0 -ATOM 243 H 1 1 -0.351 1.532 1.345 0.00 0.00 0 -ATOM 244 O 1 1 0.803 2.392 1.682 0.00 0.00 0 -ATOM 245 H 1 1 0.939 2.661 2.696 0.00 0.00 0 -ATOM 246 H 1 1 1.719 2.125 1.400 0.00 0.00 0 -ATOM 247 O 1 1 -1.263 1.651 4.775 0.00 0.00 0 -ATOM 248 H 1 1 -2.089 2.106 4.587 0.00 0.00 0 -ATOM 249 H 1 1 -0.603 2.246 4.404 0.00 0.00 0 -ATOM 250 O 1 1 1.106 2.887 4.256 0.00 0.00 0 -ATOM 251 H 1 1 1.242 3.785 4.656 0.00 0.00 0 -ATOM 252 H 1 1 1.748 2.313 4.681 0.00 0.00 0 -ATOM 253 O 1 1 1.047 4.919 1.092 0.00 0.00 0 -ATOM 254 H 1 1 0.558 4.067 1.206 0.00 0.00 0 -ATOM 255 H 1 1 0.275 5.491 1.560 0.00 0.00 0 -ATOM 256 O 1 1 -1.075 6.157 1.985 0.00 0.00 0 -ATOM 257 H 1 1 -2.006 5.841 1.880 0.00 0.00 0 -ATOM 258 H 1 1 -1.108 6.304 2.925 0.00 0.00 0 -ATOM 259 O 1 1 1.405 5.257 5.315 0.00 0.00 0 -ATOM 260 H 1 1 1.294 5.322 6.222 0.00 0.00 0 -ATOM 261 H 1 1 2.090 5.862 5.173 0.00 0.00 0 -ATOM 262 O 1 1 -1.000 6.563 4.463 0.00 0.00 0 -ATOM 263 H 1 1 -1.676 6.042 4.913 0.00 0.00 0 -ATOM 264 H 1 1 -0.231 6.469 5.056 0.00 0.00 0 -ATOM 265 O 1 1 3.273 1.209 1.405 0.00 0.00 0 -ATOM 266 H 1 1 3.306 1.073 0.422 0.00 0.00 0 -ATOM 267 H 1 1 3.284 0.280 1.691 0.00 0.00 0 -ATOM 268 O 1 1 5.780 2.327 2.031 0.00 0.00 0 -ATOM 269 H 1 1 4.888 2.019 1.958 0.00 0.00 0 -ATOM 270 H 1 1 5.743 3.279 1.825 0.00 0.00 0 -ATOM 271 O 1 1 3.458 1.284 5.042 0.00 0.00 0 -ATOM 272 H 1 1 3.477 1.462 5.996 0.00 0.00 0 -ATOM 273 H 1 1 4.238 1.741 4.737 0.00 0.00 0 -ATOM 274 O 1 1 5.798 2.862 4.644 0.00 0.00 0 -ATOM 275 H 1 1 6.068 2.826 3.671 0.00 0.00 0 -ATOM 276 H 1 1 5.518 3.789 4.598 0.00 0.00 0 -ATOM 277 O 1 1 5.643 5.015 1.198 0.00 0.00 0 -ATOM 278 H 1 1 5.819 5.153 0.227 0.00 0.00 0 -ATOM 279 H 1 1 6.435 5.585 1.385 0.00 0.00 0 -ATOM 280 O 1 1 3.314 6.455 1.710 0.00 0.00 0 -ATOM 281 H 1 1 2.497 5.886 1.351 0.00 0.00 0 -ATOM 282 H 1 1 3.924 5.912 1.283 0.00 0.00 0 -ATOM 283 O 1 1 5.597 5.565 4.811 0.00 0.00 0 -ATOM 284 H 1 1 5.502 5.503 5.762 0.00 0.00 0 -ATOM 285 H 1 1 6.526 5.920 4.687 0.00 0.00 0 -ATOM 286 O 1 1 3.319 6.699 4.333 0.00 0.00 0 -ATOM 287 H 1 1 3.415 6.668 3.240 0.00 0.00 0 -ATOM 288 H 1 1 4.238 6.252 4.430 0.00 0.00 0 -END -TITLE Step: 450 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.763 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.417 -6.555 -5.120 0.00 0.00 0 -ATOM 2 H 1 1 -4.746 -5.885 -4.964 0.00 0.00 0 -ATOM 3 H 1 1 -6.204 -6.125 -4.613 0.00 0.00 0 -ATOM 4 O 1 1 -3.156 -4.868 -4.605 0.00 0.00 0 -ATOM 5 H 1 1 -3.049 -5.053 -3.683 0.00 0.00 0 -ATOM 6 H 1 1 -3.483 -3.928 -4.697 0.00 0.00 0 -ATOM 7 O 1 1 -5.355 -6.100 -1.442 0.00 0.00 0 -ATOM 8 H 1 1 -6.355 -5.956 -1.727 0.00 0.00 0 -ATOM 9 H 1 1 -5.564 -6.312 -0.500 0.00 0.00 0 -ATOM 10 O 1 1 -2.938 -5.050 -2.020 0.00 0.00 0 -ATOM 11 H 1 1 -3.858 -5.344 -1.864 0.00 0.00 0 -ATOM 12 H 1 1 -2.997 -4.086 -1.835 0.00 0.00 0 -ATOM 13 O 1 1 -3.469 -2.261 -4.975 0.00 0.00 0 -ATOM 14 H 1 1 -2.703 -1.664 -4.829 0.00 0.00 0 -ATOM 15 H 1 1 -3.391 -2.307 -5.934 0.00 0.00 0 -ATOM 16 O 1 1 -5.978 -1.166 -4.677 0.00 0.00 0 -ATOM 17 H 1 1 -5.103 -1.573 -4.771 0.00 0.00 0 -ATOM 18 H 1 1 -5.931 -1.087 -3.602 0.00 0.00 0 -ATOM 19 O 1 1 -3.385 -2.436 -1.297 0.00 0.00 0 -ATOM 20 H 1 1 -2.468 -2.137 -1.522 0.00 0.00 0 -ATOM 21 H 1 1 -3.422 -2.223 -0.371 0.00 0.00 0 -ATOM 22 O 1 1 -5.706 -1.064 -2.130 0.00 0.00 0 -ATOM 23 H 1 1 -4.828 -1.540 -1.951 0.00 0.00 0 -ATOM 24 H 1 1 -6.315 -1.775 -1.828 0.00 0.00 0 -ATOM 25 O 1 1 -1.325 -6.675 -5.139 0.00 0.00 0 -ATOM 26 H 1 1 -2.086 -6.101 -4.990 0.00 0.00 0 -ATOM 27 H 1 1 -1.270 -6.453 -6.100 0.00 0.00 0 -ATOM 28 O 1 1 0.831 -5.142 -4.560 0.00 0.00 0 -ATOM 29 H 1 1 0.161 -5.869 -4.671 0.00 0.00 0 -ATOM 30 H 1 1 0.921 -5.113 -3.532 0.00 0.00 0 -ATOM 31 O 1 1 -1.108 -6.720 -0.967 0.00 0.00 0 -ATOM 32 H 1 1 -1.800 -6.168 -1.363 0.00 0.00 0 -ATOM 33 H 1 1 -1.357 -6.571 -0.056 0.00 0.00 0 -ATOM 34 O 1 1 1.090 -5.255 -1.975 0.00 0.00 0 -ATOM 35 H 1 1 0.411 -5.758 -1.496 0.00 0.00 0 -ATOM 36 H 1 1 1.810 -5.796 -1.780 0.00 0.00 0 -ATOM 37 O 1 1 1.114 -2.625 -5.103 0.00 0.00 0 -ATOM 38 H 1 1 1.032 -3.603 -4.821 0.00 0.00 0 -ATOM 39 H 1 1 1.128 -2.766 -6.096 0.00 0.00 0 -ATOM 40 O 1 1 -0.995 -1.152 -4.461 0.00 0.00 0 -ATOM 41 H 1 1 -0.238 -1.736 -4.685 0.00 0.00 0 -ATOM 42 H 1 1 -1.093 -1.322 -3.463 0.00 0.00 0 -ATOM 43 O 1 1 1.294 -2.601 -1.347 0.00 0.00 0 -ATOM 44 H 1 1 1.296 -3.557 -1.563 0.00 0.00 0 -ATOM 45 H 1 1 2.272 -2.340 -1.583 0.00 0.00 0 -ATOM 46 O 1 1 -1.016 -1.426 -1.869 0.00 0.00 0 -ATOM 47 H 1 1 -0.037 -1.728 -1.621 0.00 0.00 0 -ATOM 48 H 1 1 -0.828 -0.473 -1.571 0.00 0.00 0 -ATOM 49 O 1 1 3.433 -6.188 -5.110 0.00 0.00 0 -ATOM 50 H 1 1 2.560 -5.815 -4.885 0.00 0.00 0 -ATOM 51 H 1 1 3.376 -6.012 -6.131 0.00 0.00 0 -ATOM 52 O 1 1 5.843 -5.487 -4.504 0.00 0.00 0 -ATOM 53 H 1 1 4.880 -5.690 -4.629 0.00 0.00 0 -ATOM 54 H 1 1 5.862 -4.702 -5.018 0.00 0.00 0 -ATOM 55 O 1 1 3.550 -6.646 -1.188 0.00 0.00 0 -ATOM 56 H 1 1 3.495 -7.600 -1.383 0.00 0.00 0 -ATOM 57 H 1 1 3.345 -6.619 -0.227 0.00 0.00 0 -ATOM 58 O 1 1 5.720 -5.379 -1.883 0.00 0.00 0 -ATOM 59 H 1 1 5.810 -5.493 -2.858 0.00 0.00 0 -ATOM 60 H 1 1 4.881 -5.855 -1.683 0.00 0.00 0 -ATOM 61 O 1 1 5.594 -2.667 -5.358 0.00 0.00 0 -ATOM 62 H 1 1 6.310 -2.172 -5.020 0.00 0.00 0 -ATOM 63 H 1 1 4.858 -2.226 -4.968 0.00 0.00 0 -ATOM 64 O 1 1 3.580 -1.193 -4.351 0.00 0.00 0 -ATOM 65 H 1 1 2.881 -1.772 -4.521 0.00 0.00 0 -ATOM 66 H 1 1 3.406 -1.146 -3.411 0.00 0.00 0 -ATOM 67 O 1 1 6.086 -2.830 -1.286 0.00 0.00 0 -ATOM 68 H 1 1 5.941 -3.647 -1.773 0.00 0.00 0 -ATOM 69 H 1 1 6.081 -3.252 -0.402 0.00 0.00 0 -ATOM 70 O 1 1 3.580 -1.604 -1.780 0.00 0.00 0 -ATOM 71 H 1 1 4.353 -1.896 -1.390 0.00 0.00 0 -ATOM 72 H 1 1 3.434 -0.734 -1.388 0.00 0.00 0 -ATOM 73 O 1 1 -5.809 1.241 -5.238 0.00 0.00 0 -ATOM 74 H 1 1 -5.950 0.271 -5.028 0.00 0.00 0 -ATOM 75 H 1 1 -5.471 1.221 -6.200 0.00 0.00 0 -ATOM 76 O 1 1 -3.796 2.881 -4.142 0.00 0.00 0 -ATOM 77 H 1 1 -4.531 2.313 -4.363 0.00 0.00 0 -ATOM 78 H 1 1 -3.129 2.428 -4.683 0.00 0.00 0 -ATOM 79 O 1 1 -5.862 1.558 -1.345 0.00 0.00 0 -ATOM 80 H 1 1 -5.848 0.618 -1.667 0.00 0.00 0 -ATOM 81 H 1 1 -6.715 1.884 -1.648 0.00 0.00 0 -ATOM 82 O 1 1 -3.084 2.803 -1.694 0.00 0.00 0 -ATOM 83 H 1 1 -3.279 2.853 -2.617 0.00 0.00 0 -ATOM 84 H 1 1 -3.883 2.297 -1.521 0.00 0.00 0 -ATOM 85 O 1 1 -3.088 5.312 -4.694 0.00 0.00 0 -ATOM 86 H 1 1 -3.422 4.341 -4.478 0.00 0.00 0 -ATOM 87 H 1 1 -4.079 5.565 -4.690 0.00 0.00 0 -ATOM 88 O 1 1 -5.342 6.561 -4.617 0.00 0.00 0 -ATOM 89 H 1 1 -5.409 7.625 -4.778 0.00 0.00 0 -ATOM 90 H 1 1 -5.256 6.537 -3.600 0.00 0.00 0 -ATOM 91 O 1 1 -3.189 5.338 -0.842 0.00 0.00 0 -ATOM 92 H 1 1 -3.099 4.364 -1.114 0.00 0.00 0 -ATOM 93 H 1 1 -2.175 5.571 -1.049 0.00 0.00 0 -ATOM 94 O 1 1 -5.160 6.952 -1.987 0.00 0.00 0 -ATOM 95 H 1 1 -5.060 7.862 -1.654 0.00 0.00 0 -ATOM 96 H 1 1 -4.462 6.557 -1.536 0.00 0.00 0 -ATOM 97 O 1 1 -1.740 1.352 -5.310 0.00 0.00 0 -ATOM 98 H 1 1 -1.367 0.426 -5.074 0.00 0.00 0 -ATOM 99 H 1 1 -1.480 1.437 -6.282 0.00 0.00 0 -ATOM 100 O 1 1 1.153 2.351 -4.572 0.00 0.00 0 -ATOM 101 H 1 1 0.304 2.028 -4.966 0.00 0.00 0 -ATOM 102 H 1 1 1.172 3.380 -4.747 0.00 0.00 0 -ATOM 103 O 1 1 -0.721 1.018 -1.330 0.00 0.00 0 -ATOM 104 H 1 1 -1.277 1.702 -1.642 0.00 0.00 0 -ATOM 105 H 1 1 0.135 1.546 -1.376 0.00 0.00 0 -ATOM 106 O 1 1 1.506 2.289 -2.136 0.00 0.00 0 -ATOM 107 H 1 1 1.421 2.236 -3.135 0.00 0.00 0 -ATOM 108 H 1 1 1.383 3.266 -2.228 0.00 0.00 0 -ATOM 109 O 1 1 1.068 4.991 -4.729 0.00 0.00 0 -ATOM 110 H 1 1 0.401 5.546 -4.366 0.00 0.00 0 -ATOM 111 H 1 1 1.799 5.538 -4.550 0.00 0.00 0 -ATOM 112 O 1 1 -0.909 6.546 -4.285 0.00 0.00 0 -ATOM 113 H 1 1 -1.054 7.401 -4.672 0.00 0.00 0 -ATOM 114 H 1 1 -1.831 6.185 -4.440 0.00 0.00 0 -ATOM 115 O 1 1 1.383 4.989 -1.466 0.00 0.00 0 -ATOM 116 H 1 1 0.506 5.462 -1.602 0.00 0.00 0 -ATOM 117 H 1 1 1.343 4.905 -0.423 0.00 0.00 0 -ATOM 118 O 1 1 -0.925 6.325 -1.782 0.00 0.00 0 -ATOM 119 H 1 1 -0.814 7.335 -1.378 0.00 0.00 0 -ATOM 120 H 1 1 -0.912 6.485 -2.773 0.00 0.00 0 -ATOM 121 O 1 1 3.532 1.493 -5.016 0.00 0.00 0 -ATOM 122 H 1 1 3.527 0.516 -4.855 0.00 0.00 0 -ATOM 123 H 1 1 2.605 1.772 -4.731 0.00 0.00 0 -ATOM 124 O 1 1 5.619 3.026 -4.408 0.00 0.00 0 -ATOM 125 H 1 1 6.462 2.715 -4.823 0.00 0.00 0 -ATOM 126 H 1 1 4.976 2.376 -4.792 0.00 0.00 0 -ATOM 127 O 1 1 3.538 0.844 -1.116 0.00 0.00 0 -ATOM 128 H 1 1 2.843 1.438 -1.510 0.00 0.00 0 -ATOM 129 H 1 1 4.279 1.526 -1.433 0.00 0.00 0 -ATOM 130 O 1 1 5.307 3.003 -1.842 0.00 0.00 0 -ATOM 131 H 1 1 5.279 3.179 -2.802 0.00 0.00 0 -ATOM 132 H 1 1 5.470 3.931 -1.619 0.00 0.00 0 -ATOM 133 O 1 1 5.621 5.526 -5.224 0.00 0.00 0 -ATOM 134 H 1 1 6.605 5.697 -5.196 0.00 0.00 0 -ATOM 135 H 1 1 5.663 4.599 -4.897 0.00 0.00 0 -ATOM 136 O 1 1 3.235 6.531 -4.774 0.00 0.00 0 -ATOM 137 H 1 1 3.427 7.450 -4.759 0.00 0.00 0 -ATOM 138 H 1 1 4.067 6.227 -5.068 0.00 0.00 0 -ATOM 139 O 1 1 5.949 5.574 -1.367 0.00 0.00 0 -ATOM 140 H 1 1 6.730 6.065 -1.747 0.00 0.00 0 -ATOM 141 H 1 1 5.104 6.015 -1.601 0.00 0.00 0 -ATOM 142 O 1 1 3.397 6.516 -1.987 0.00 0.00 0 -ATOM 143 H 1 1 2.671 5.824 -1.898 0.00 0.00 0 -ATOM 144 H 1 1 3.461 6.438 -2.969 0.00 0.00 0 -ATOM 145 O 1 1 -5.705 -6.865 0.893 0.00 0.00 0 -ATOM 146 H 1 1 -6.468 -6.366 1.244 0.00 0.00 0 -ATOM 147 H 1 1 -5.860 -7.720 1.311 0.00 0.00 0 -ATOM 148 O 1 1 -3.609 -5.394 1.601 0.00 0.00 0 -ATOM 149 H 1 1 -4.199 -6.059 1.182 0.00 0.00 0 -ATOM 150 H 1 1 -2.719 -5.841 1.796 0.00 0.00 0 -ATOM 151 O 1 1 -5.669 -6.362 4.832 0.00 0.00 0 -ATOM 152 H 1 1 -5.664 -6.725 5.809 0.00 0.00 0 -ATOM 153 H 1 1 -6.593 -5.852 4.696 0.00 0.00 0 -ATOM 154 O 1 1 -3.597 -5.073 4.274 0.00 0.00 0 -ATOM 155 H 1 1 -3.771 -5.029 3.305 0.00 0.00 0 -ATOM 156 H 1 1 -4.445 -5.542 4.521 0.00 0.00 0 -ATOM 157 O 1 1 -3.638 -2.555 1.431 0.00 0.00 0 -ATOM 158 H 1 1 -3.875 -3.568 1.465 0.00 0.00 0 -ATOM 159 H 1 1 -2.675 -2.624 1.585 0.00 0.00 0 -ATOM 160 O 1 1 -5.833 -1.364 1.701 0.00 0.00 0 -ATOM 161 H 1 1 -4.933 -1.742 1.463 0.00 0.00 0 -ATOM 162 H 1 1 -5.688 -0.387 1.618 0.00 0.00 0 -ATOM 163 O 1 1 -3.348 -2.413 5.223 0.00 0.00 0 -ATOM 164 H 1 1 -3.113 -3.354 5.000 0.00 0.00 0 -ATOM 165 H 1 1 -2.507 -1.955 4.819 0.00 0.00 0 -ATOM 166 O 1 1 -5.834 -1.458 4.435 0.00 0.00 0 -ATOM 167 H 1 1 -5.770 -1.507 3.484 0.00 0.00 0 -ATOM 168 H 1 1 -4.987 -1.992 4.833 0.00 0.00 0 -ATOM 169 O 1 1 -1.342 -6.666 1.804 0.00 0.00 0 -ATOM 170 H 1 1 -0.493 -6.227 1.951 0.00 0.00 0 -ATOM 171 H 1 1 -0.973 -7.568 1.989 0.00 0.00 0 -ATOM 172 O 1 1 0.960 -5.557 1.947 0.00 0.00 0 -ATOM 173 H 1 1 1.165 -5.305 2.878 0.00 0.00 0 -ATOM 174 H 1 1 1.820 -6.051 1.740 0.00 0.00 0 -ATOM 175 O 1 1 -1.329 -6.106 5.065 0.00 0.00 0 -ATOM 176 H 1 1 -2.090 -5.543 4.750 0.00 0.00 0 -ATOM 177 H 1 1 -1.509 -6.969 4.763 0.00 0.00 0 -ATOM 178 O 1 1 1.060 -5.334 4.538 0.00 0.00 0 -ATOM 179 H 1 1 0.179 -5.664 4.821 0.00 0.00 0 -ATOM 180 H 1 1 1.031 -4.410 4.841 0.00 0.00 0 -ATOM 181 O 1 1 0.975 -2.777 1.304 0.00 0.00 0 -ATOM 182 H 1 1 0.972 -2.799 0.242 0.00 0.00 0 -ATOM 183 H 1 1 0.559 -3.681 1.591 0.00 0.00 0 -ATOM 184 O 1 1 -1.259 -1.632 2.087 0.00 0.00 0 -ATOM 185 H 1 1 -0.432 -1.913 1.787 0.00 0.00 0 -ATOM 186 H 1 1 -1.239 -0.730 1.745 0.00 0.00 0 -ATOM 187 O 1 1 0.939 -2.762 5.115 0.00 0.00 0 -ATOM 188 H 1 1 0.174 -2.134 4.842 0.00 0.00 0 -ATOM 189 H 1 1 1.590 -2.049 4.824 0.00 0.00 0 -ATOM 190 O 1 1 -1.112 -1.200 4.589 0.00 0.00 0 -ATOM 191 H 1 1 -1.235 -1.368 3.504 0.00 0.00 0 -ATOM 192 H 1 1 -1.110 -0.243 4.605 0.00 0.00 0 -ATOM 193 O 1 1 3.287 -6.672 1.438 0.00 0.00 0 -ATOM 194 H 1 1 4.217 -6.318 1.642 0.00 0.00 0 -ATOM 195 H 1 1 3.282 -7.648 1.599 0.00 0.00 0 -ATOM 196 O 1 1 5.813 -5.515 1.901 0.00 0.00 0 -ATOM 197 H 1 1 5.873 -5.319 2.845 0.00 0.00 0 -ATOM 198 H 1 1 5.684 -4.568 1.483 0.00 0.00 0 -ATOM 199 O 1 1 3.468 -6.401 5.076 0.00 0.00 0 -ATOM 200 H 1 1 2.683 -6.071 4.679 0.00 0.00 0 -ATOM 201 H 1 1 3.391 -7.356 4.791 0.00 0.00 0 -ATOM 202 O 1 1 5.710 -4.950 4.545 0.00 0.00 0 -ATOM 203 H 1 1 4.869 -5.460 4.815 0.00 0.00 0 -ATOM 204 H 1 1 5.412 -3.961 4.512 0.00 0.00 0 -ATOM 205 O 1 1 5.631 -2.948 1.427 0.00 0.00 0 -ATOM 206 H 1 1 6.472 -2.222 1.372 0.00 0.00 0 -ATOM 207 H 1 1 5.105 -2.544 2.147 0.00 0.00 0 -ATOM 208 O 1 1 3.171 -1.244 2.044 0.00 0.00 0 -ATOM 209 H 1 1 2.318 -1.699 1.780 0.00 0.00 0 -ATOM 210 H 1 1 3.131 -1.334 3.069 0.00 0.00 0 -ATOM 211 O 1 1 5.299 -2.326 4.829 0.00 0.00 0 -ATOM 212 H 1 1 5.343 -2.443 5.743 0.00 0.00 0 -ATOM 213 H 1 1 6.197 -1.918 4.742 0.00 0.00 0 -ATOM 214 O 1 1 2.912 -1.157 4.630 0.00 0.00 0 -ATOM 215 H 1 1 3.877 -1.363 4.871 0.00 0.00 0 -ATOM 216 H 1 1 2.897 -0.163 4.889 0.00 0.00 0 -ATOM 217 O 1 1 -5.592 1.142 1.321 0.00 0.00 0 -ATOM 218 H 1 1 -5.699 1.475 0.417 0.00 0.00 0 -ATOM 219 H 1 1 -6.413 1.579 1.608 0.00 0.00 0 -ATOM 220 O 1 1 -3.313 2.393 1.945 0.00 0.00 0 -ATOM 221 H 1 1 -4.090 1.887 1.705 0.00 0.00 0 -ATOM 222 H 1 1 -2.577 1.800 1.697 0.00 0.00 0 -ATOM 223 O 1 1 -5.586 1.226 4.858 0.00 0.00 0 -ATOM 224 H 1 1 -5.782 0.298 4.699 0.00 0.00 0 -ATOM 225 H 1 1 -6.456 1.615 4.915 0.00 0.00 0 -ATOM 226 O 1 1 -3.668 2.832 4.471 0.00 0.00 0 -ATOM 227 H 1 1 -3.831 2.726 3.471 0.00 0.00 0 -ATOM 228 H 1 1 -4.307 2.193 4.738 0.00 0.00 0 -ATOM 229 O 1 1 -3.572 4.980 1.645 0.00 0.00 0 -ATOM 230 H 1 1 -3.523 5.162 0.673 0.00 0.00 0 -ATOM 231 H 1 1 -3.295 4.029 1.715 0.00 0.00 0 -ATOM 232 O 1 1 -5.845 6.231 1.974 0.00 0.00 0 -ATOM 233 H 1 1 -5.024 5.646 1.979 0.00 0.00 0 -ATOM 234 H 1 1 -5.935 6.444 2.919 0.00 0.00 0 -ATOM 235 O 1 1 -3.129 5.274 5.321 0.00 0.00 0 -ATOM 236 H 1 1 -3.206 5.321 6.282 0.00 0.00 0 -ATOM 237 H 1 1 -3.187 4.288 5.136 0.00 0.00 0 -ATOM 238 O 1 1 -5.330 6.536 4.548 0.00 0.00 0 -ATOM 239 H 1 1 -5.317 7.491 4.582 0.00 0.00 0 -ATOM 240 H 1 1 -4.567 6.037 4.840 0.00 0.00 0 -ATOM 241 O 1 1 -1.220 0.841 1.264 0.00 0.00 0 -ATOM 242 H 1 1 -1.112 0.821 0.286 0.00 0.00 0 -ATOM 243 H 1 1 -0.399 1.503 1.293 0.00 0.00 0 -ATOM 244 O 1 1 0.802 2.399 1.696 0.00 0.00 0 -ATOM 245 H 1 1 1.017 2.656 2.748 0.00 0.00 0 -ATOM 246 H 1 1 1.609 2.103 1.409 0.00 0.00 0 -ATOM 247 O 1 1 -1.286 1.637 4.802 0.00 0.00 0 -ATOM 248 H 1 1 -2.171 2.079 4.679 0.00 0.00 0 -ATOM 249 H 1 1 -0.598 2.229 4.441 0.00 0.00 0 -ATOM 250 O 1 1 1.108 2.886 4.272 0.00 0.00 0 -ATOM 251 H 1 1 1.199 3.797 4.685 0.00 0.00 0 -ATOM 252 H 1 1 1.720 2.289 4.705 0.00 0.00 0 -ATOM 253 O 1 1 1.023 4.921 1.103 0.00 0.00 0 -ATOM 254 H 1 1 0.594 4.011 1.214 0.00 0.00 0 -ATOM 255 H 1 1 0.266 5.500 1.568 0.00 0.00 0 -ATOM 256 O 1 1 -1.062 6.170 1.984 0.00 0.00 0 -ATOM 257 H 1 1 -1.987 5.861 1.951 0.00 0.00 0 -ATOM 258 H 1 1 -1.058 6.334 2.997 0.00 0.00 0 -ATOM 259 O 1 1 1.393 5.237 5.339 0.00 0.00 0 -ATOM 260 H 1 1 1.296 5.333 6.299 0.00 0.00 0 -ATOM 261 H 1 1 2.104 5.926 5.221 0.00 0.00 0 -ATOM 262 O 1 1 -0.998 6.571 4.480 0.00 0.00 0 -ATOM 263 H 1 1 -1.614 6.047 4.975 0.00 0.00 0 -ATOM 264 H 1 1 -0.251 6.419 5.004 0.00 0.00 0 -ATOM 265 O 1 1 3.292 1.217 1.412 0.00 0.00 0 -ATOM 266 H 1 1 3.287 1.084 0.426 0.00 0.00 0 -ATOM 267 H 1 1 3.336 0.269 1.637 0.00 0.00 0 -ATOM 268 O 1 1 5.778 2.332 2.041 0.00 0.00 0 -ATOM 269 H 1 1 4.868 1.988 1.936 0.00 0.00 0 -ATOM 270 H 1 1 5.766 3.311 1.834 0.00 0.00 0 -ATOM 271 O 1 1 3.463 1.287 5.063 0.00 0.00 0 -ATOM 272 H 1 1 3.434 1.556 6.049 0.00 0.00 0 -ATOM 273 H 1 1 4.246 1.729 4.745 0.00 0.00 0 -ATOM 274 O 1 1 5.802 2.876 4.673 0.00 0.00 0 -ATOM 275 H 1 1 6.046 2.793 3.693 0.00 0.00 0 -ATOM 276 H 1 1 5.442 3.778 4.679 0.00 0.00 0 -ATOM 277 O 1 1 5.646 4.994 1.203 0.00 0.00 0 -ATOM 278 H 1 1 5.815 5.162 0.244 0.00 0.00 0 -ATOM 279 H 1 1 6.436 5.550 1.372 0.00 0.00 0 -ATOM 280 O 1 1 3.324 6.441 1.713 0.00 0.00 0 -ATOM 281 H 1 1 2.592 5.953 1.355 0.00 0.00 0 -ATOM 282 H 1 1 3.964 5.859 1.296 0.00 0.00 0 -ATOM 283 O 1 1 5.600 5.579 4.833 0.00 0.00 0 -ATOM 284 H 1 1 5.462 5.529 5.811 0.00 0.00 0 -ATOM 285 H 1 1 6.463 5.897 4.777 0.00 0.00 0 -ATOM 286 O 1 1 3.325 6.700 4.332 0.00 0.00 0 -ATOM 287 H 1 1 3.363 6.676 3.276 0.00 0.00 0 -ATOM 288 H 1 1 4.126 6.283 4.472 0.00 0.00 0 -END -TITLE Step: 460 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.815 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.410 -6.568 -5.148 0.00 0.00 0 -ATOM 2 H 1 1 -4.688 -5.942 -5.027 0.00 0.00 0 -ATOM 3 H 1 1 -6.209 -6.143 -4.645 0.00 0.00 0 -ATOM 4 O 1 1 -3.157 -4.883 -4.630 0.00 0.00 0 -ATOM 5 H 1 1 -3.101 -5.023 -3.691 0.00 0.00 0 -ATOM 6 H 1 1 -3.452 -3.949 -4.665 0.00 0.00 0 -ATOM 7 O 1 1 -5.345 -6.114 -1.445 0.00 0.00 0 -ATOM 8 H 1 1 -6.215 -5.964 -1.724 0.00 0.00 0 -ATOM 9 H 1 1 -5.635 -6.339 -0.562 0.00 0.00 0 -ATOM 10 O 1 1 -2.932 -5.036 -2.032 0.00 0.00 0 -ATOM 11 H 1 1 -3.887 -5.312 -1.857 0.00 0.00 0 -ATOM 12 H 1 1 -2.976 -4.100 -1.894 0.00 0.00 0 -ATOM 13 O 1 1 -3.482 -2.262 -4.984 0.00 0.00 0 -ATOM 14 H 1 1 -2.723 -1.665 -4.877 0.00 0.00 0 -ATOM 15 H 1 1 -3.448 -2.389 -5.940 0.00 0.00 0 -ATOM 16 O 1 1 -5.977 -1.159 -4.694 0.00 0.00 0 -ATOM 17 H 1 1 -5.110 -1.584 -4.712 0.00 0.00 0 -ATOM 18 H 1 1 -5.968 -1.085 -3.604 0.00 0.00 0 -ATOM 19 O 1 1 -3.394 -2.423 -1.315 0.00 0.00 0 -ATOM 20 H 1 1 -2.489 -2.121 -1.596 0.00 0.00 0 -ATOM 21 H 1 1 -3.449 -2.194 -0.374 0.00 0.00 0 -ATOM 22 O 1 1 -5.690 -1.057 -2.138 0.00 0.00 0 -ATOM 23 H 1 1 -4.849 -1.482 -1.963 0.00 0.00 0 -ATOM 24 H 1 1 -6.377 -1.764 -1.786 0.00 0.00 0 -ATOM 25 O 1 1 -1.330 -6.675 -5.156 0.00 0.00 0 -ATOM 26 H 1 1 -2.136 -6.133 -5.023 0.00 0.00 0 -ATOM 27 H 1 1 -1.251 -6.407 -6.132 0.00 0.00 0 -ATOM 28 O 1 1 0.823 -5.151 -4.568 0.00 0.00 0 -ATOM 29 H 1 1 0.209 -5.843 -4.766 0.00 0.00 0 -ATOM 30 H 1 1 0.963 -5.177 -3.623 0.00 0.00 0 -ATOM 31 O 1 1 -1.115 -6.733 -0.966 0.00 0.00 0 -ATOM 32 H 1 1 -1.777 -6.166 -1.439 0.00 0.00 0 -ATOM 33 H 1 1 -1.423 -6.537 -0.009 0.00 0.00 0 -ATOM 34 O 1 1 1.094 -5.256 -1.976 0.00 0.00 0 -ATOM 35 H 1 1 0.374 -5.815 -1.546 0.00 0.00 0 -ATOM 36 H 1 1 1.923 -5.828 -1.742 0.00 0.00 0 -ATOM 37 O 1 1 1.093 -2.614 -5.129 0.00 0.00 0 -ATOM 38 H 1 1 1.029 -3.619 -4.900 0.00 0.00 0 -ATOM 39 H 1 1 1.090 -2.711 -6.113 0.00 0.00 0 -ATOM 40 O 1 1 -0.998 -1.151 -4.470 0.00 0.00 0 -ATOM 41 H 1 1 -0.262 -1.734 -4.782 0.00 0.00 0 -ATOM 42 H 1 1 -1.089 -1.341 -3.452 0.00 0.00 0 -ATOM 43 O 1 1 1.299 -2.595 -1.345 0.00 0.00 0 -ATOM 44 H 1 1 1.323 -3.571 -1.595 0.00 0.00 0 -ATOM 45 H 1 1 2.247 -2.330 -1.619 0.00 0.00 0 -ATOM 46 O 1 1 -1.035 -1.439 -1.859 0.00 0.00 0 -ATOM 47 H 1 1 -0.142 -1.796 -1.610 0.00 0.00 0 -ATOM 48 H 1 1 -0.860 -0.508 -1.601 0.00 0.00 0 -ATOM 49 O 1 1 3.435 -6.173 -5.145 0.00 0.00 0 -ATOM 50 H 1 1 2.592 -5.857 -4.936 0.00 0.00 0 -ATOM 51 H 1 1 3.366 -6.018 -6.085 0.00 0.00 0 -ATOM 52 O 1 1 5.838 -5.491 -4.539 0.00 0.00 0 -ATOM 53 H 1 1 4.940 -5.652 -4.665 0.00 0.00 0 -ATOM 54 H 1 1 5.886 -4.658 -5.088 0.00 0.00 0 -ATOM 55 O 1 1 3.545 -6.670 -1.169 0.00 0.00 0 -ATOM 56 H 1 1 3.519 -7.578 -1.394 0.00 0.00 0 -ATOM 57 H 1 1 3.295 -6.675 -0.229 0.00 0.00 0 -ATOM 58 O 1 1 5.716 -5.374 -1.883 0.00 0.00 0 -ATOM 59 H 1 1 5.813 -5.479 -2.858 0.00 0.00 0 -ATOM 60 H 1 1 4.869 -5.867 -1.673 0.00 0.00 0 -ATOM 61 O 1 1 5.592 -2.655 -5.401 0.00 0.00 0 -ATOM 62 H 1 1 6.373 -2.133 -4.983 0.00 0.00 0 -ATOM 63 H 1 1 4.802 -2.143 -5.013 0.00 0.00 0 -ATOM 64 O 1 1 3.580 -1.184 -4.377 0.00 0.00 0 -ATOM 65 H 1 1 2.803 -1.812 -4.611 0.00 0.00 0 -ATOM 66 H 1 1 3.469 -1.101 -3.430 0.00 0.00 0 -ATOM 67 O 1 1 6.083 -2.827 -1.278 0.00 0.00 0 -ATOM 68 H 1 1 5.906 -3.652 -1.816 0.00 0.00 0 -ATOM 69 H 1 1 6.096 -3.265 -0.419 0.00 0.00 0 -ATOM 70 O 1 1 3.592 -1.631 -1.783 0.00 0.00 0 -ATOM 71 H 1 1 4.479 -1.912 -1.321 0.00 0.00 0 -ATOM 72 H 1 1 3.488 -0.686 -1.378 0.00 0.00 0 -ATOM 73 O 1 1 -5.799 1.261 -5.263 0.00 0.00 0 -ATOM 74 H 1 1 -5.959 0.223 -4.980 0.00 0.00 0 -ATOM 75 H 1 1 -5.485 1.182 -6.160 0.00 0.00 0 -ATOM 76 O 1 1 -3.801 2.871 -4.153 0.00 0.00 0 -ATOM 77 H 1 1 -4.550 2.332 -4.373 0.00 0.00 0 -ATOM 78 H 1 1 -3.159 2.441 -4.736 0.00 0.00 0 -ATOM 79 O 1 1 -5.873 1.561 -1.350 0.00 0.00 0 -ATOM 80 H 1 1 -5.855 0.625 -1.697 0.00 0.00 0 -ATOM 81 H 1 1 -6.719 1.915 -1.595 0.00 0.00 0 -ATOM 82 O 1 1 -3.079 2.814 -1.708 0.00 0.00 0 -ATOM 83 H 1 1 -3.283 2.844 -2.672 0.00 0.00 0 -ATOM 84 H 1 1 -3.843 2.285 -1.435 0.00 0.00 0 -ATOM 85 O 1 1 -3.084 5.306 -4.726 0.00 0.00 0 -ATOM 86 H 1 1 -3.386 4.351 -4.470 0.00 0.00 0 -ATOM 87 H 1 1 -4.118 5.593 -4.717 0.00 0.00 0 -ATOM 88 O 1 1 -5.348 6.547 -4.635 0.00 0.00 0 -ATOM 89 H 1 1 -5.379 7.633 -4.777 0.00 0.00 0 -ATOM 90 H 1 1 -5.274 6.610 -3.625 0.00 0.00 0 -ATOM 91 O 1 1 -3.171 5.342 -0.830 0.00 0.00 0 -ATOM 92 H 1 1 -3.065 4.410 -1.095 0.00 0.00 0 -ATOM 93 H 1 1 -2.200 5.604 -1.064 0.00 0.00 0 -ATOM 94 O 1 1 -5.166 6.956 -2.011 0.00 0.00 0 -ATOM 95 H 1 1 -5.011 7.903 -1.658 0.00 0.00 0 -ATOM 96 H 1 1 -4.403 6.527 -1.521 0.00 0.00 0 -ATOM 97 O 1 1 -1.734 1.346 -5.330 0.00 0.00 0 -ATOM 98 H 1 1 -1.357 0.422 -5.150 0.00 0.00 0 -ATOM 99 H 1 1 -1.466 1.460 -6.319 0.00 0.00 0 -ATOM 100 O 1 1 1.153 2.341 -4.592 0.00 0.00 0 -ATOM 101 H 1 1 0.324 2.043 -4.915 0.00 0.00 0 -ATOM 102 H 1 1 1.187 3.376 -4.769 0.00 0.00 0 -ATOM 103 O 1 1 -0.716 1.011 -1.330 0.00 0.00 0 -ATOM 104 H 1 1 -1.283 1.722 -1.665 0.00 0.00 0 -ATOM 105 H 1 1 0.120 1.525 -1.413 0.00 0.00 0 -ATOM 106 O 1 1 1.487 2.298 -2.138 0.00 0.00 0 -ATOM 107 H 1 1 1.443 2.149 -3.126 0.00 0.00 0 -ATOM 108 H 1 1 1.398 3.289 -2.216 0.00 0.00 0 -ATOM 109 O 1 1 1.079 5.006 -4.774 0.00 0.00 0 -ATOM 110 H 1 1 0.344 5.579 -4.368 0.00 0.00 0 -ATOM 111 H 1 1 1.845 5.599 -4.597 0.00 0.00 0 -ATOM 112 O 1 1 -0.889 6.546 -4.296 0.00 0.00 0 -ATOM 113 H 1 1 -1.100 7.409 -4.732 0.00 0.00 0 -ATOM 114 H 1 1 -1.838 6.166 -4.448 0.00 0.00 0 -ATOM 115 O 1 1 1.379 4.981 -1.445 0.00 0.00 0 -ATOM 116 H 1 1 0.520 5.474 -1.596 0.00 0.00 0 -ATOM 117 H 1 1 1.319 4.872 -0.468 0.00 0.00 0 -ATOM 118 O 1 1 -0.915 6.317 -1.770 0.00 0.00 0 -ATOM 119 H 1 1 -0.869 7.276 -1.468 0.00 0.00 0 -ATOM 120 H 1 1 -0.854 6.480 -2.790 0.00 0.00 0 -ATOM 121 O 1 1 3.518 1.504 -5.042 0.00 0.00 0 -ATOM 122 H 1 1 3.513 0.502 -4.942 0.00 0.00 0 -ATOM 123 H 1 1 2.686 1.837 -4.836 0.00 0.00 0 -ATOM 124 O 1 1 5.622 3.033 -4.431 0.00 0.00 0 -ATOM 125 H 1 1 6.439 2.671 -4.828 0.00 0.00 0 -ATOM 126 H 1 1 4.985 2.357 -4.822 0.00 0.00 0 -ATOM 127 O 1 1 3.547 0.842 -1.108 0.00 0.00 0 -ATOM 128 H 1 1 2.811 1.459 -1.483 0.00 0.00 0 -ATOM 129 H 1 1 4.261 1.501 -1.430 0.00 0.00 0 -ATOM 130 O 1 1 5.298 3.005 -1.854 0.00 0.00 0 -ATOM 131 H 1 1 5.283 3.185 -2.850 0.00 0.00 0 -ATOM 132 H 1 1 5.511 3.930 -1.627 0.00 0.00 0 -ATOM 133 O 1 1 5.618 5.522 -5.246 0.00 0.00 0 -ATOM 134 H 1 1 6.552 5.695 -5.294 0.00 0.00 0 -ATOM 135 H 1 1 5.666 4.555 -4.918 0.00 0.00 0 -ATOM 136 O 1 1 3.224 6.544 -4.803 0.00 0.00 0 -ATOM 137 H 1 1 3.356 7.500 -4.813 0.00 0.00 0 -ATOM 138 H 1 1 4.107 6.196 -5.087 0.00 0.00 0 -ATOM 139 O 1 1 5.940 5.547 -1.404 0.00 0.00 0 -ATOM 140 H 1 1 6.698 6.104 -1.703 0.00 0.00 0 -ATOM 141 H 1 1 5.159 5.999 -1.630 0.00 0.00 0 -ATOM 142 O 1 1 3.407 6.517 -1.979 0.00 0.00 0 -ATOM 143 H 1 1 2.700 5.833 -1.816 0.00 0.00 0 -ATOM 144 H 1 1 3.470 6.433 -2.949 0.00 0.00 0 -ATOM 145 O 1 1 -5.710 -6.867 0.904 0.00 0.00 0 -ATOM 146 H 1 1 -6.475 -6.371 1.280 0.00 0.00 0 -ATOM 147 H 1 1 -5.918 -7.784 1.357 0.00 0.00 0 -ATOM 148 O 1 1 -3.587 -5.367 1.610 0.00 0.00 0 -ATOM 149 H 1 1 -4.136 -6.055 1.147 0.00 0.00 0 -ATOM 150 H 1 1 -2.699 -5.857 1.749 0.00 0.00 0 -ATOM 151 O 1 1 -5.659 -6.354 4.839 0.00 0.00 0 -ATOM 152 H 1 1 -5.682 -6.632 5.778 0.00 0.00 0 -ATOM 153 H 1 1 -6.580 -5.889 4.764 0.00 0.00 0 -ATOM 154 O 1 1 -3.603 -5.058 4.288 0.00 0.00 0 -ATOM 155 H 1 1 -3.715 -5.056 3.323 0.00 0.00 0 -ATOM 156 H 1 1 -4.497 -5.574 4.549 0.00 0.00 0 -ATOM 157 O 1 1 -3.644 -2.574 1.429 0.00 0.00 0 -ATOM 158 H 1 1 -3.939 -3.484 1.445 0.00 0.00 0 -ATOM 159 H 1 1 -2.703 -2.521 1.639 0.00 0.00 0 -ATOM 160 O 1 1 -5.840 -1.363 1.731 0.00 0.00 0 -ATOM 161 H 1 1 -4.908 -1.744 1.444 0.00 0.00 0 -ATOM 162 H 1 1 -5.666 -0.417 1.570 0.00 0.00 0 -ATOM 163 O 1 1 -3.352 -2.430 5.245 0.00 0.00 0 -ATOM 164 H 1 1 -3.155 -3.339 5.042 0.00 0.00 0 -ATOM 165 H 1 1 -2.501 -1.953 4.870 0.00 0.00 0 -ATOM 166 O 1 1 -5.834 -1.470 4.442 0.00 0.00 0 -ATOM 167 H 1 1 -5.826 -1.597 3.419 0.00 0.00 0 -ATOM 168 H 1 1 -4.994 -1.986 4.780 0.00 0.00 0 -ATOM 169 O 1 1 -1.351 -6.675 1.792 0.00 0.00 0 -ATOM 170 H 1 1 -0.492 -6.186 1.970 0.00 0.00 0 -ATOM 171 H 1 1 -1.001 -7.564 1.991 0.00 0.00 0 -ATOM 172 O 1 1 0.980 -5.545 1.968 0.00 0.00 0 -ATOM 173 H 1 1 1.147 -5.321 2.912 0.00 0.00 0 -ATOM 174 H 1 1 1.797 -6.012 1.693 0.00 0.00 0 -ATOM 175 O 1 1 -1.317 -6.104 5.076 0.00 0.00 0 -ATOM 176 H 1 1 -2.191 -5.633 4.725 0.00 0.00 0 -ATOM 177 H 1 1 -1.530 -7.025 4.824 0.00 0.00 0 -ATOM 178 O 1 1 1.070 -5.331 4.540 0.00 0.00 0 -ATOM 179 H 1 1 0.182 -5.617 4.814 0.00 0.00 0 -ATOM 180 H 1 1 0.945 -4.380 4.868 0.00 0.00 0 -ATOM 181 O 1 1 0.958 -2.766 1.304 0.00 0.00 0 -ATOM 182 H 1 1 0.981 -2.733 0.329 0.00 0.00 0 -ATOM 183 H 1 1 0.657 -3.564 1.587 0.00 0.00 0 -ATOM 184 O 1 1 -1.265 -1.616 2.112 0.00 0.00 0 -ATOM 185 H 1 1 -0.419 -1.993 1.720 0.00 0.00 0 -ATOM 186 H 1 1 -1.251 -0.665 1.771 0.00 0.00 0 -ATOM 187 O 1 1 0.935 -2.756 5.139 0.00 0.00 0 -ATOM 188 H 1 1 0.121 -2.170 4.859 0.00 0.00 0 -ATOM 189 H 1 1 1.595 -2.114 4.813 0.00 0.00 0 -ATOM 190 O 1 1 -1.097 -1.183 4.596 0.00 0.00 0 -ATOM 191 H 1 1 -1.177 -1.397 3.548 0.00 0.00 0 -ATOM 192 H 1 1 -1.143 -0.243 4.672 0.00 0.00 0 -ATOM 193 O 1 1 3.299 -6.676 1.437 0.00 0.00 0 -ATOM 194 H 1 1 4.154 -6.378 1.656 0.00 0.00 0 -ATOM 195 H 1 1 3.328 -7.611 1.594 0.00 0.00 0 -ATOM 196 O 1 1 5.804 -5.517 1.908 0.00 0.00 0 -ATOM 197 H 1 1 5.951 -5.301 2.863 0.00 0.00 0 -ATOM 198 H 1 1 5.731 -4.614 1.535 0.00 0.00 0 -ATOM 199 O 1 1 3.475 -6.413 5.098 0.00 0.00 0 -ATOM 200 H 1 1 2.642 -6.094 4.671 0.00 0.00 0 -ATOM 201 H 1 1 3.402 -7.386 4.894 0.00 0.00 0 -ATOM 202 O 1 1 5.718 -4.950 4.563 0.00 0.00 0 -ATOM 203 H 1 1 4.883 -5.364 4.835 0.00 0.00 0 -ATOM 204 H 1 1 5.422 -3.987 4.612 0.00 0.00 0 -ATOM 205 O 1 1 5.624 -2.950 1.426 0.00 0.00 0 -ATOM 206 H 1 1 6.431 -2.242 1.368 0.00 0.00 0 -ATOM 207 H 1 1 5.064 -2.524 2.078 0.00 0.00 0 -ATOM 208 O 1 1 3.157 -1.246 2.060 0.00 0.00 0 -ATOM 209 H 1 1 2.334 -1.632 1.753 0.00 0.00 0 -ATOM 210 H 1 1 3.081 -1.343 3.069 0.00 0.00 0 -ATOM 211 O 1 1 5.303 -2.337 4.845 0.00 0.00 0 -ATOM 212 H 1 1 5.351 -2.455 5.818 0.00 0.00 0 -ATOM 213 H 1 1 6.214 -1.950 4.774 0.00 0.00 0 -ATOM 214 O 1 1 2.904 -1.171 4.639 0.00 0.00 0 -ATOM 215 H 1 1 3.844 -1.287 4.897 0.00 0.00 0 -ATOM 216 H 1 1 2.843 -0.197 4.863 0.00 0.00 0 -ATOM 217 O 1 1 -5.587 1.146 1.332 0.00 0.00 0 -ATOM 218 H 1 1 -5.694 1.480 0.383 0.00 0.00 0 -ATOM 219 H 1 1 -6.432 1.537 1.641 0.00 0.00 0 -ATOM 220 O 1 1 -3.316 2.391 1.967 0.00 0.00 0 -ATOM 221 H 1 1 -4.111 1.895 1.685 0.00 0.00 0 -ATOM 222 H 1 1 -2.555 1.819 1.696 0.00 0.00 0 -ATOM 223 O 1 1 -5.578 1.211 4.892 0.00 0.00 0 -ATOM 224 H 1 1 -5.805 0.259 4.707 0.00 0.00 0 -ATOM 225 H 1 1 -6.426 1.646 4.966 0.00 0.00 0 -ATOM 226 O 1 1 -3.657 2.828 4.480 0.00 0.00 0 -ATOM 227 H 1 1 -3.834 2.723 3.510 0.00 0.00 0 -ATOM 228 H 1 1 -4.408 2.247 4.772 0.00 0.00 0 -ATOM 229 O 1 1 -3.569 4.988 1.653 0.00 0.00 0 -ATOM 230 H 1 1 -3.501 5.208 0.652 0.00 0.00 0 -ATOM 231 H 1 1 -3.284 4.034 1.723 0.00 0.00 0 -ATOM 232 O 1 1 -5.844 6.237 1.987 0.00 0.00 0 -ATOM 233 H 1 1 -5.009 5.686 1.996 0.00 0.00 0 -ATOM 234 H 1 1 -5.859 6.328 2.928 0.00 0.00 0 -ATOM 235 O 1 1 -3.129 5.289 5.347 0.00 0.00 0 -ATOM 236 H 1 1 -3.153 5.313 6.348 0.00 0.00 0 -ATOM 237 H 1 1 -3.255 4.289 5.127 0.00 0.00 0 -ATOM 238 O 1 1 -5.332 6.541 4.574 0.00 0.00 0 -ATOM 239 H 1 1 -5.202 7.450 4.600 0.00 0.00 0 -ATOM 240 H 1 1 -4.582 6.054 4.928 0.00 0.00 0 -ATOM 241 O 1 1 -1.203 0.841 1.248 0.00 0.00 0 -ATOM 242 H 1 1 -1.072 0.887 0.283 0.00 0.00 0 -ATOM 243 H 1 1 -0.497 1.433 1.317 0.00 0.00 0 -ATOM 244 O 1 1 0.792 2.409 1.722 0.00 0.00 0 -ATOM 245 H 1 1 1.075 2.610 2.673 0.00 0.00 0 -ATOM 246 H 1 1 1.656 2.034 1.421 0.00 0.00 0 -ATOM 247 O 1 1 -1.313 1.619 4.830 0.00 0.00 0 -ATOM 248 H 1 1 -2.215 2.066 4.743 0.00 0.00 0 -ATOM 249 H 1 1 -0.606 2.220 4.467 0.00 0.00 0 -ATOM 250 O 1 1 1.105 2.883 4.287 0.00 0.00 0 -ATOM 251 H 1 1 1.182 3.794 4.721 0.00 0.00 0 -ATOM 252 H 1 1 1.729 2.275 4.736 0.00 0.00 0 -ATOM 253 O 1 1 0.995 4.926 1.115 0.00 0.00 0 -ATOM 254 H 1 1 0.681 4.000 1.246 0.00 0.00 0 -ATOM 255 H 1 1 0.289 5.457 1.520 0.00 0.00 0 -ATOM 256 O 1 1 -1.052 6.183 1.984 0.00 0.00 0 -ATOM 257 H 1 1 -1.966 5.876 2.004 0.00 0.00 0 -ATOM 258 H 1 1 -1.003 6.349 3.046 0.00 0.00 0 -ATOM 259 O 1 1 1.380 5.222 5.367 0.00 0.00 0 -ATOM 260 H 1 1 1.300 5.316 6.393 0.00 0.00 0 -ATOM 261 H 1 1 2.113 5.962 5.205 0.00 0.00 0 -ATOM 262 O 1 1 -0.992 6.586 4.493 0.00 0.00 0 -ATOM 263 H 1 1 -1.632 6.021 5.046 0.00 0.00 0 -ATOM 264 H 1 1 -0.189 6.345 4.978 0.00 0.00 0 -ATOM 265 O 1 1 3.309 1.232 1.415 0.00 0.00 0 -ATOM 266 H 1 1 3.295 1.082 0.433 0.00 0.00 0 -ATOM 267 H 1 1 3.380 0.214 1.611 0.00 0.00 0 -ATOM 268 O 1 1 5.780 2.338 2.052 0.00 0.00 0 -ATOM 269 H 1 1 4.827 1.969 1.884 0.00 0.00 0 -ATOM 270 H 1 1 5.730 3.304 1.811 0.00 0.00 0 -ATOM 271 O 1 1 3.465 1.293 5.090 0.00 0.00 0 -ATOM 272 H 1 1 3.425 1.614 6.036 0.00 0.00 0 -ATOM 273 H 1 1 4.281 1.748 4.758 0.00 0.00 0 -ATOM 274 O 1 1 5.805 2.887 4.697 0.00 0.00 0 -ATOM 275 H 1 1 5.995 2.758 3.764 0.00 0.00 0 -ATOM 276 H 1 1 5.396 3.775 4.751 0.00 0.00 0 -ATOM 277 O 1 1 5.646 4.974 1.201 0.00 0.00 0 -ATOM 278 H 1 1 5.779 5.151 0.261 0.00 0.00 0 -ATOM 279 H 1 1 6.457 5.518 1.439 0.00 0.00 0 -ATOM 280 O 1 1 3.333 6.430 1.717 0.00 0.00 0 -ATOM 281 H 1 1 2.608 5.981 1.368 0.00 0.00 0 -ATOM 282 H 1 1 4.069 5.789 1.330 0.00 0.00 0 -ATOM 283 O 1 1 5.595 5.589 4.858 0.00 0.00 0 -ATOM 284 H 1 1 5.459 5.571 5.844 0.00 0.00 0 -ATOM 285 H 1 1 6.514 5.919 4.851 0.00 0.00 0 -ATOM 286 O 1 1 3.324 6.708 4.322 0.00 0.00 0 -ATOM 287 H 1 1 3.291 6.662 3.402 0.00 0.00 0 -ATOM 288 H 1 1 4.158 6.236 4.537 0.00 0.00 0 -END -TITLE Step: 470 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.868 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.405 -6.582 -5.175 0.00 0.00 0 -ATOM 2 H 1 1 -4.612 -5.978 -5.086 0.00 0.00 0 -ATOM 3 H 1 1 -6.171 -6.179 -4.747 0.00 0.00 0 -ATOM 4 O 1 1 -3.162 -4.900 -4.660 0.00 0.00 0 -ATOM 5 H 1 1 -3.111 -4.978 -3.625 0.00 0.00 0 -ATOM 6 H 1 1 -3.394 -3.958 -4.635 0.00 0.00 0 -ATOM 7 O 1 1 -5.328 -6.129 -1.452 0.00 0.00 0 -ATOM 8 H 1 1 -6.186 -5.913 -1.748 0.00 0.00 0 -ATOM 9 H 1 1 -5.676 -6.385 -0.530 0.00 0.00 0 -ATOM 10 O 1 1 -2.929 -5.030 -2.046 0.00 0.00 0 -ATOM 11 H 1 1 -3.875 -5.274 -1.831 0.00 0.00 0 -ATOM 12 H 1 1 -2.975 -4.056 -1.913 0.00 0.00 0 -ATOM 13 O 1 1 -3.500 -2.263 -4.990 0.00 0.00 0 -ATOM 14 H 1 1 -2.732 -1.688 -4.916 0.00 0.00 0 -ATOM 15 H 1 1 -3.496 -2.450 -6.004 0.00 0.00 0 -ATOM 16 O 1 1 -5.977 -1.150 -4.697 0.00 0.00 0 -ATOM 17 H 1 1 -5.083 -1.618 -4.688 0.00 0.00 0 -ATOM 18 H 1 1 -6.004 -1.078 -3.712 0.00 0.00 0 -ATOM 19 O 1 1 -3.405 -2.409 -1.333 0.00 0.00 0 -ATOM 20 H 1 1 -2.498 -2.079 -1.642 0.00 0.00 0 -ATOM 21 H 1 1 -3.467 -2.173 -0.370 0.00 0.00 0 -ATOM 22 O 1 1 -5.679 -1.054 -2.147 0.00 0.00 0 -ATOM 23 H 1 1 -4.840 -1.463 -1.943 0.00 0.00 0 -ATOM 24 H 1 1 -6.389 -1.707 -1.738 0.00 0.00 0 -ATOM 25 O 1 1 -1.337 -6.677 -5.181 0.00 0.00 0 -ATOM 26 H 1 1 -2.178 -6.127 -5.028 0.00 0.00 0 -ATOM 27 H 1 1 -1.243 -6.371 -6.113 0.00 0.00 0 -ATOM 28 O 1 1 0.823 -5.156 -4.583 0.00 0.00 0 -ATOM 29 H 1 1 0.188 -5.854 -4.841 0.00 0.00 0 -ATOM 30 H 1 1 0.970 -5.253 -3.638 0.00 0.00 0 -ATOM 31 O 1 1 -1.124 -6.745 -0.961 0.00 0.00 0 -ATOM 32 H 1 1 -1.745 -6.156 -1.504 0.00 0.00 0 -ATOM 33 H 1 1 -1.443 -6.544 -0.043 0.00 0.00 0 -ATOM 34 O 1 1 1.103 -5.264 -1.974 0.00 0.00 0 -ATOM 35 H 1 1 0.364 -5.830 -1.604 0.00 0.00 0 -ATOM 36 H 1 1 1.965 -5.791 -1.717 0.00 0.00 0 -ATOM 37 O 1 1 1.073 -2.608 -5.151 0.00 0.00 0 -ATOM 38 H 1 1 1.016 -3.571 -5.000 0.00 0.00 0 -ATOM 39 H 1 1 1.032 -2.648 -6.145 0.00 0.00 0 -ATOM 40 O 1 1 -1.006 -1.149 -4.477 0.00 0.00 0 -ATOM 41 H 1 1 -0.273 -1.738 -4.842 0.00 0.00 0 -ATOM 42 H 1 1 -1.043 -1.345 -3.529 0.00 0.00 0 -ATOM 43 O 1 1 1.303 -2.596 -1.343 0.00 0.00 0 -ATOM 44 H 1 1 1.342 -3.537 -1.632 0.00 0.00 0 -ATOM 45 H 1 1 2.198 -2.307 -1.632 0.00 0.00 0 -ATOM 46 O 1 1 -1.051 -1.456 -1.849 0.00 0.00 0 -ATOM 47 H 1 1 -0.245 -1.883 -1.608 0.00 0.00 0 -ATOM 48 H 1 1 -0.902 -0.501 -1.633 0.00 0.00 0 -ATOM 49 O 1 1 3.438 -6.161 -5.175 0.00 0.00 0 -ATOM 50 H 1 1 2.539 -5.864 -4.956 0.00 0.00 0 -ATOM 51 H 1 1 3.369 -6.068 -6.124 0.00 0.00 0 -ATOM 52 O 1 1 5.845 -5.489 -4.573 0.00 0.00 0 -ATOM 53 H 1 1 4.852 -5.679 -4.741 0.00 0.00 0 -ATOM 54 H 1 1 5.896 -4.652 -5.123 0.00 0.00 0 -ATOM 55 O 1 1 3.538 -6.686 -1.154 0.00 0.00 0 -ATOM 56 H 1 1 3.522 -7.662 -1.427 0.00 0.00 0 -ATOM 57 H 1 1 3.269 -6.737 -0.205 0.00 0.00 0 -ATOM 58 O 1 1 5.716 -5.368 -1.885 0.00 0.00 0 -ATOM 59 H 1 1 5.778 -5.466 -2.856 0.00 0.00 0 -ATOM 60 H 1 1 4.869 -5.862 -1.657 0.00 0.00 0 -ATOM 61 O 1 1 5.591 -2.642 -5.440 0.00 0.00 0 -ATOM 62 H 1 1 6.387 -2.091 -4.999 0.00 0.00 0 -ATOM 63 H 1 1 4.803 -2.076 -5.058 0.00 0.00 0 -ATOM 64 O 1 1 3.578 -1.180 -4.412 0.00 0.00 0 -ATOM 65 H 1 1 2.776 -1.788 -4.672 0.00 0.00 0 -ATOM 66 H 1 1 3.530 -1.093 -3.392 0.00 0.00 0 -ATOM 67 O 1 1 6.081 -2.821 -1.276 0.00 0.00 0 -ATOM 68 H 1 1 5.873 -3.635 -1.798 0.00 0.00 0 -ATOM 69 H 1 1 6.097 -3.263 -0.414 0.00 0.00 0 -ATOM 70 O 1 1 3.609 -1.657 -1.782 0.00 0.00 0 -ATOM 71 H 1 1 4.530 -1.902 -1.315 0.00 0.00 0 -ATOM 72 H 1 1 3.559 -0.677 -1.388 0.00 0.00 0 -ATOM 73 O 1 1 -5.790 1.281 -5.280 0.00 0.00 0 -ATOM 74 H 1 1 -5.940 0.257 -4.998 0.00 0.00 0 -ATOM 75 H 1 1 -5.500 1.116 -6.163 0.00 0.00 0 -ATOM 76 O 1 1 -3.802 2.864 -4.167 0.00 0.00 0 -ATOM 77 H 1 1 -4.628 2.320 -4.407 0.00 0.00 0 -ATOM 78 H 1 1 -3.156 2.415 -4.779 0.00 0.00 0 -ATOM 79 O 1 1 -5.882 1.561 -1.353 0.00 0.00 0 -ATOM 80 H 1 1 -5.875 0.659 -1.717 0.00 0.00 0 -ATOM 81 H 1 1 -6.755 1.962 -1.559 0.00 0.00 0 -ATOM 82 O 1 1 -3.073 2.823 -1.720 0.00 0.00 0 -ATOM 83 H 1 1 -3.305 2.849 -2.738 0.00 0.00 0 -ATOM 84 H 1 1 -3.801 2.290 -1.349 0.00 0.00 0 -ATOM 85 O 1 1 -3.091 5.297 -4.760 0.00 0.00 0 -ATOM 86 H 1 1 -3.305 4.411 -4.461 0.00 0.00 0 -ATOM 87 H 1 1 -4.027 5.659 -4.741 0.00 0.00 0 -ATOM 88 O 1 1 -5.356 6.540 -4.653 0.00 0.00 0 -ATOM 89 H 1 1 -5.339 7.507 -4.798 0.00 0.00 0 -ATOM 90 H 1 1 -5.309 6.685 -3.693 0.00 0.00 0 -ATOM 91 O 1 1 -3.147 5.348 -0.819 0.00 0.00 0 -ATOM 92 H 1 1 -3.048 4.434 -1.105 0.00 0.00 0 -ATOM 93 H 1 1 -2.295 5.660 -1.081 0.00 0.00 0 -ATOM 94 O 1 1 -5.168 6.962 -2.030 0.00 0.00 0 -ATOM 95 H 1 1 -4.998 7.881 -1.709 0.00 0.00 0 -ATOM 96 H 1 1 -4.382 6.487 -1.515 0.00 0.00 0 -ATOM 97 O 1 1 -1.723 1.340 -5.357 0.00 0.00 0 -ATOM 98 H 1 1 -1.395 0.461 -5.214 0.00 0.00 0 -ATOM 99 H 1 1 -1.494 1.456 -6.276 0.00 0.00 0 -ATOM 100 O 1 1 1.156 2.336 -4.614 0.00 0.00 0 -ATOM 101 H 1 1 0.283 2.063 -4.882 0.00 0.00 0 -ATOM 102 H 1 1 1.147 3.305 -4.779 0.00 0.00 0 -ATOM 103 O 1 1 -0.710 1.010 -1.326 0.00 0.00 0 -ATOM 104 H 1 1 -1.315 1.732 -1.696 0.00 0.00 0 -ATOM 105 H 1 1 0.123 1.489 -1.487 0.00 0.00 0 -ATOM 106 O 1 1 1.470 2.310 -2.139 0.00 0.00 0 -ATOM 107 H 1 1 1.438 2.064 -3.119 0.00 0.00 0 -ATOM 108 H 1 1 1.421 3.279 -2.156 0.00 0.00 0 -ATOM 109 O 1 1 1.092 5.021 -4.819 0.00 0.00 0 -ATOM 110 H 1 1 0.294 5.595 -4.411 0.00 0.00 0 -ATOM 111 H 1 1 1.901 5.664 -4.649 0.00 0.00 0 -ATOM 112 O 1 1 -0.874 6.548 -4.305 0.00 0.00 0 -ATOM 113 H 1 1 -1.137 7.447 -4.781 0.00 0.00 0 -ATOM 114 H 1 1 -1.795 6.124 -4.463 0.00 0.00 0 -ATOM 115 O 1 1 1.371 4.974 -1.428 0.00 0.00 0 -ATOM 116 H 1 1 0.541 5.470 -1.570 0.00 0.00 0 -ATOM 117 H 1 1 1.291 4.854 -0.493 0.00 0.00 0 -ATOM 118 O 1 1 -0.903 6.310 -1.759 0.00 0.00 0 -ATOM 119 H 1 1 -0.938 7.199 -1.562 0.00 0.00 0 -ATOM 120 H 1 1 -0.825 6.458 -2.751 0.00 0.00 0 -ATOM 121 O 1 1 3.515 1.510 -5.072 0.00 0.00 0 -ATOM 122 H 1 1 3.472 0.534 -5.006 0.00 0.00 0 -ATOM 123 H 1 1 2.618 1.907 -4.896 0.00 0.00 0 -ATOM 124 O 1 1 5.627 3.039 -4.458 0.00 0.00 0 -ATOM 125 H 1 1 6.402 2.592 -4.814 0.00 0.00 0 -ATOM 126 H 1 1 4.990 2.364 -4.826 0.00 0.00 0 -ATOM 127 O 1 1 3.552 0.850 -1.106 0.00 0.00 0 -ATOM 128 H 1 1 2.801 1.418 -1.430 0.00 0.00 0 -ATOM 129 H 1 1 4.209 1.437 -1.389 0.00 0.00 0 -ATOM 130 O 1 1 5.285 3.007 -1.869 0.00 0.00 0 -ATOM 131 H 1 1 5.298 3.146 -2.860 0.00 0.00 0 -ATOM 132 H 1 1 5.564 3.926 -1.610 0.00 0.00 0 -ATOM 133 O 1 1 5.612 5.514 -5.270 0.00 0.00 0 -ATOM 134 H 1 1 6.543 5.730 -5.346 0.00 0.00 0 -ATOM 135 H 1 1 5.656 4.549 -4.946 0.00 0.00 0 -ATOM 136 O 1 1 3.214 6.556 -4.828 0.00 0.00 0 -ATOM 137 H 1 1 3.306 7.561 -4.889 0.00 0.00 0 -ATOM 138 H 1 1 4.170 6.173 -5.096 0.00 0.00 0 -ATOM 139 O 1 1 5.938 5.516 -1.436 0.00 0.00 0 -ATOM 140 H 1 1 6.650 6.138 -1.648 0.00 0.00 0 -ATOM 141 H 1 1 5.143 6.047 -1.685 0.00 0.00 0 -ATOM 142 O 1 1 3.419 6.515 -1.974 0.00 0.00 0 -ATOM 143 H 1 1 2.724 5.860 -1.725 0.00 0.00 0 -ATOM 144 H 1 1 3.453 6.434 -2.921 0.00 0.00 0 -ATOM 145 O 1 1 -5.720 -6.877 0.919 0.00 0.00 0 -ATOM 146 H 1 1 -6.488 -6.362 1.329 0.00 0.00 0 -ATOM 147 H 1 1 -5.940 -7.766 1.348 0.00 0.00 0 -ATOM 148 O 1 1 -3.562 -5.344 1.622 0.00 0.00 0 -ATOM 149 H 1 1 -4.068 -6.031 1.155 0.00 0.00 0 -ATOM 150 H 1 1 -2.727 -5.878 1.680 0.00 0.00 0 -ATOM 151 O 1 1 -5.653 -6.347 4.848 0.00 0.00 0 -ATOM 152 H 1 1 -5.713 -6.517 5.755 0.00 0.00 0 -ATOM 153 H 1 1 -6.509 -5.926 4.837 0.00 0.00 0 -ATOM 154 O 1 1 -3.607 -5.045 4.305 0.00 0.00 0 -ATOM 155 H 1 1 -3.673 -5.098 3.321 0.00 0.00 0 -ATOM 156 H 1 1 -4.495 -5.584 4.544 0.00 0.00 0 -ATOM 157 O 1 1 -3.652 -2.588 1.420 0.00 0.00 0 -ATOM 158 H 1 1 -3.954 -3.474 1.439 0.00 0.00 0 -ATOM 159 H 1 1 -2.714 -2.416 1.719 0.00 0.00 0 -ATOM 160 O 1 1 -5.847 -1.368 1.760 0.00 0.00 0 -ATOM 161 H 1 1 -4.941 -1.734 1.468 0.00 0.00 0 -ATOM 162 H 1 1 -5.641 -0.398 1.528 0.00 0.00 0 -ATOM 163 O 1 1 -3.354 -2.441 5.266 0.00 0.00 0 -ATOM 164 H 1 1 -3.198 -3.372 5.053 0.00 0.00 0 -ATOM 165 H 1 1 -2.569 -1.979 4.969 0.00 0.00 0 -ATOM 166 O 1 1 -5.832 -1.483 4.448 0.00 0.00 0 -ATOM 167 H 1 1 -5.865 -1.663 3.426 0.00 0.00 0 -ATOM 168 H 1 1 -5.055 -1.916 4.679 0.00 0.00 0 -ATOM 169 O 1 1 -1.358 -6.683 1.780 0.00 0.00 0 -ATOM 170 H 1 1 -0.501 -6.151 1.970 0.00 0.00 0 -ATOM 171 H 1 1 -1.057 -7.560 1.958 0.00 0.00 0 -ATOM 172 O 1 1 0.993 -5.532 1.988 0.00 0.00 0 -ATOM 173 H 1 1 1.150 -5.359 2.965 0.00 0.00 0 -ATOM 174 H 1 1 1.788 -5.952 1.665 0.00 0.00 0 -ATOM 175 O 1 1 -1.310 -6.099 5.087 0.00 0.00 0 -ATOM 176 H 1 1 -2.238 -5.755 4.728 0.00 0.00 0 -ATOM 177 H 1 1 -1.544 -7.055 4.865 0.00 0.00 0 -ATOM 178 O 1 1 1.083 -5.324 4.544 0.00 0.00 0 -ATOM 179 H 1 1 0.147 -5.593 4.808 0.00 0.00 0 -ATOM 180 H 1 1 0.888 -4.373 4.871 0.00 0.00 0 -ATOM 181 O 1 1 0.943 -2.744 1.304 0.00 0.00 0 -ATOM 182 H 1 1 1.012 -2.713 0.381 0.00 0.00 0 -ATOM 183 H 1 1 0.743 -3.630 1.582 0.00 0.00 0 -ATOM 184 O 1 1 -1.267 -1.601 2.136 0.00 0.00 0 -ATOM 185 H 1 1 -0.427 -2.061 1.664 0.00 0.00 0 -ATOM 186 H 1 1 -1.271 -0.617 1.797 0.00 0.00 0 -ATOM 187 O 1 1 0.925 -2.746 5.160 0.00 0.00 0 -ATOM 188 H 1 1 0.113 -2.236 4.917 0.00 0.00 0 -ATOM 189 H 1 1 1.658 -2.173 4.813 0.00 0.00 0 -ATOM 190 O 1 1 -1.081 -1.177 4.601 0.00 0.00 0 -ATOM 191 H 1 1 -1.133 -1.373 3.657 0.00 0.00 0 -ATOM 192 H 1 1 -1.178 -0.160 4.716 0.00 0.00 0 -ATOM 193 O 1 1 3.305 -6.677 1.433 0.00 0.00 0 -ATOM 194 H 1 1 4.195 -6.416 1.698 0.00 0.00 0 -ATOM 195 H 1 1 3.397 -7.664 1.613 0.00 0.00 0 -ATOM 196 O 1 1 5.795 -5.525 1.917 0.00 0.00 0 -ATOM 197 H 1 1 6.004 -5.275 2.853 0.00 0.00 0 -ATOM 198 H 1 1 5.760 -4.626 1.598 0.00 0.00 0 -ATOM 199 O 1 1 3.482 -6.422 5.120 0.00 0.00 0 -ATOM 200 H 1 1 2.586 -6.111 4.687 0.00 0.00 0 -ATOM 201 H 1 1 3.409 -7.391 4.984 0.00 0.00 0 -ATOM 202 O 1 1 5.729 -4.948 4.578 0.00 0.00 0 -ATOM 203 H 1 1 4.879 -5.300 4.848 0.00 0.00 0 -ATOM 204 H 1 1 5.465 -4.042 4.704 0.00 0.00 0 -ATOM 205 O 1 1 5.625 -2.951 1.422 0.00 0.00 0 -ATOM 206 H 1 1 6.309 -2.324 1.402 0.00 0.00 0 -ATOM 207 H 1 1 5.022 -2.489 1.987 0.00 0.00 0 -ATOM 208 O 1 1 3.143 -1.247 2.081 0.00 0.00 0 -ATOM 209 H 1 1 2.340 -1.597 1.725 0.00 0.00 0 -ATOM 210 H 1 1 3.018 -1.340 3.031 0.00 0.00 0 -ATOM 211 O 1 1 5.310 -2.349 4.860 0.00 0.00 0 -ATOM 212 H 1 1 5.360 -2.479 5.938 0.00 0.00 0 -ATOM 213 H 1 1 6.241 -1.988 4.793 0.00 0.00 0 -ATOM 214 O 1 1 2.894 -1.182 4.650 0.00 0.00 0 -ATOM 215 H 1 1 3.801 -1.242 4.906 0.00 0.00 0 -ATOM 216 H 1 1 2.830 -0.232 4.825 0.00 0.00 0 -ATOM 217 O 1 1 -5.583 1.151 1.338 0.00 0.00 0 -ATOM 218 H 1 1 -5.683 1.448 0.396 0.00 0.00 0 -ATOM 219 H 1 1 -6.488 1.514 1.692 0.00 0.00 0 -ATOM 220 O 1 1 -3.318 2.390 1.989 0.00 0.00 0 -ATOM 221 H 1 1 -4.135 1.871 1.649 0.00 0.00 0 -ATOM 222 H 1 1 -2.557 1.825 1.706 0.00 0.00 0 -ATOM 223 O 1 1 -5.572 1.195 4.928 0.00 0.00 0 -ATOM 224 H 1 1 -5.812 0.237 4.706 0.00 0.00 0 -ATOM 225 H 1 1 -6.443 1.690 5.000 0.00 0.00 0 -ATOM 226 O 1 1 -3.645 2.828 4.493 0.00 0.00 0 -ATOM 227 H 1 1 -3.781 2.726 3.550 0.00 0.00 0 -ATOM 228 H 1 1 -4.511 2.273 4.790 0.00 0.00 0 -ATOM 229 O 1 1 -3.567 4.997 1.661 0.00 0.00 0 -ATOM 230 H 1 1 -3.471 5.218 0.665 0.00 0.00 0 -ATOM 231 H 1 1 -3.312 4.052 1.722 0.00 0.00 0 -ATOM 232 O 1 1 -5.843 6.243 1.999 0.00 0.00 0 -ATOM 233 H 1 1 -4.980 5.751 1.980 0.00 0.00 0 -ATOM 234 H 1 1 -5.765 6.223 2.994 0.00 0.00 0 -ATOM 235 O 1 1 -3.130 5.298 5.380 0.00 0.00 0 -ATOM 236 H 1 1 -3.086 5.289 6.366 0.00 0.00 0 -ATOM 237 H 1 1 -3.328 4.359 5.106 0.00 0.00 0 -ATOM 238 O 1 1 -5.343 6.536 4.598 0.00 0.00 0 -ATOM 239 H 1 1 -5.044 7.513 4.636 0.00 0.00 0 -ATOM 240 H 1 1 -4.531 6.086 5.013 0.00 0.00 0 -ATOM 241 O 1 1 -1.193 0.835 1.227 0.00 0.00 0 -ATOM 242 H 1 1 -1.057 0.926 0.253 0.00 0.00 0 -ATOM 243 H 1 1 -0.474 1.458 1.425 0.00 0.00 0 -ATOM 244 O 1 1 0.785 2.418 1.746 0.00 0.00 0 -ATOM 245 H 1 1 1.097 2.562 2.586 0.00 0.00 0 -ATOM 246 H 1 1 1.702 1.969 1.464 0.00 0.00 0 -ATOM 247 O 1 1 -1.337 1.599 4.864 0.00 0.00 0 -ATOM 248 H 1 1 -2.203 2.069 4.768 0.00 0.00 0 -ATOM 249 H 1 1 -0.665 2.201 4.504 0.00 0.00 0 -ATOM 250 O 1 1 1.100 2.879 4.303 0.00 0.00 0 -ATOM 251 H 1 1 1.196 3.774 4.742 0.00 0.00 0 -ATOM 252 H 1 1 1.743 2.310 4.753 0.00 0.00 0 -ATOM 253 O 1 1 0.974 4.929 1.121 0.00 0.00 0 -ATOM 254 H 1 1 0.774 3.996 1.313 0.00 0.00 0 -ATOM 255 H 1 1 0.244 5.422 1.481 0.00 0.00 0 -ATOM 256 O 1 1 -1.041 6.198 1.993 0.00 0.00 0 -ATOM 257 H 1 1 -1.955 5.877 2.030 0.00 0.00 0 -ATOM 258 H 1 1 -0.962 6.348 3.010 0.00 0.00 0 -ATOM 259 O 1 1 1.372 5.214 5.399 0.00 0.00 0 -ATOM 260 H 1 1 1.316 5.272 6.394 0.00 0.00 0 -ATOM 261 H 1 1 2.054 5.901 5.151 0.00 0.00 0 -ATOM 262 O 1 1 -0.987 6.600 4.509 0.00 0.00 0 -ATOM 263 H 1 1 -1.659 6.037 5.039 0.00 0.00 0 -ATOM 264 H 1 1 -0.126 6.250 4.939 0.00 0.00 0 -ATOM 265 O 1 1 3.328 1.245 1.419 0.00 0.00 0 -ATOM 266 H 1 1 3.326 1.085 0.444 0.00 0.00 0 -ATOM 267 H 1 1 3.411 0.202 1.602 0.00 0.00 0 -ATOM 268 O 1 1 5.777 2.340 2.061 0.00 0.00 0 -ATOM 269 H 1 1 4.858 1.986 1.817 0.00 0.00 0 -ATOM 270 H 1 1 5.670 3.273 1.768 0.00 0.00 0 -ATOM 271 O 1 1 3.467 1.305 5.117 0.00 0.00 0 -ATOM 272 H 1 1 3.444 1.640 6.000 0.00 0.00 0 -ATOM 273 H 1 1 4.279 1.759 4.794 0.00 0.00 0 -ATOM 274 O 1 1 5.809 2.895 4.721 0.00 0.00 0 -ATOM 275 H 1 1 5.936 2.736 3.788 0.00 0.00 0 -ATOM 276 H 1 1 5.398 3.780 4.790 0.00 0.00 0 -ATOM 277 O 1 1 5.645 4.955 1.201 0.00 0.00 0 -ATOM 278 H 1 1 5.750 5.119 0.246 0.00 0.00 0 -ATOM 279 H 1 1 6.471 5.464 1.541 0.00 0.00 0 -ATOM 280 O 1 1 3.355 6.415 1.721 0.00 0.00 0 -ATOM 281 H 1 1 2.518 5.944 1.365 0.00 0.00 0 -ATOM 282 H 1 1 4.102 5.794 1.439 0.00 0.00 0 -ATOM 283 O 1 1 5.590 5.602 4.888 0.00 0.00 0 -ATOM 284 H 1 1 5.475 5.634 5.845 0.00 0.00 0 -ATOM 285 H 1 1 6.576 5.942 4.896 0.00 0.00 0 -ATOM 286 O 1 1 3.322 6.719 4.324 0.00 0.00 0 -ATOM 287 H 1 1 3.237 6.623 3.377 0.00 0.00 0 -ATOM 288 H 1 1 4.234 6.163 4.563 0.00 0.00 0 -END -TITLE Step: 480 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.924 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.396 -6.597 -5.208 0.00 0.00 0 -ATOM 2 H 1 1 -4.596 -6.022 -5.133 0.00 0.00 0 -ATOM 3 H 1 1 -6.163 -6.164 -4.853 0.00 0.00 0 -ATOM 4 O 1 1 -3.172 -4.919 -4.683 0.00 0.00 0 -ATOM 5 H 1 1 -3.101 -4.942 -3.636 0.00 0.00 0 -ATOM 6 H 1 1 -3.320 -3.937 -4.641 0.00 0.00 0 -ATOM 7 O 1 1 -5.305 -6.145 -1.456 0.00 0.00 0 -ATOM 8 H 1 1 -6.258 -5.824 -1.789 0.00 0.00 0 -ATOM 9 H 1 1 -5.665 -6.418 -0.508 0.00 0.00 0 -ATOM 10 O 1 1 -2.926 -5.023 -2.066 0.00 0.00 0 -ATOM 11 H 1 1 -3.831 -5.254 -1.787 0.00 0.00 0 -ATOM 12 H 1 1 -2.986 -4.021 -1.885 0.00 0.00 0 -ATOM 13 O 1 1 -3.520 -2.269 -5.002 0.00 0.00 0 -ATOM 14 H 1 1 -2.709 -1.715 -4.945 0.00 0.00 0 -ATOM 15 H 1 1 -3.531 -2.475 -6.031 0.00 0.00 0 -ATOM 16 O 1 1 -5.975 -1.142 -4.700 0.00 0.00 0 -ATOM 17 H 1 1 -5.089 -1.635 -4.706 0.00 0.00 0 -ATOM 18 H 1 1 -6.027 -1.065 -3.779 0.00 0.00 0 -ATOM 19 O 1 1 -3.416 -2.395 -1.351 0.00 0.00 0 -ATOM 20 H 1 1 -2.523 -2.027 -1.655 0.00 0.00 0 -ATOM 21 H 1 1 -3.456 -2.176 -0.399 0.00 0.00 0 -ATOM 22 O 1 1 -5.674 -1.053 -2.155 0.00 0.00 0 -ATOM 23 H 1 1 -4.798 -1.500 -1.892 0.00 0.00 0 -ATOM 24 H 1 1 -6.333 -1.620 -1.719 0.00 0.00 0 -ATOM 25 O 1 1 -1.348 -6.678 -5.210 0.00 0.00 0 -ATOM 26 H 1 1 -2.160 -6.111 -5.010 0.00 0.00 0 -ATOM 27 H 1 1 -1.236 -6.327 -6.102 0.00 0.00 0 -ATOM 28 O 1 1 0.830 -5.165 -4.604 0.00 0.00 0 -ATOM 29 H 1 1 0.136 -5.856 -4.861 0.00 0.00 0 -ATOM 30 H 1 1 0.943 -5.320 -3.593 0.00 0.00 0 -ATOM 31 O 1 1 -1.134 -6.753 -0.962 0.00 0.00 0 -ATOM 32 H 1 1 -1.689 -6.162 -1.513 0.00 0.00 0 -ATOM 33 H 1 1 -1.418 -6.572 -0.103 0.00 0.00 0 -ATOM 34 O 1 1 1.116 -5.278 -1.972 0.00 0.00 0 -ATOM 35 H 1 1 0.395 -5.819 -1.665 0.00 0.00 0 -ATOM 36 H 1 1 1.906 -5.707 -1.710 0.00 0.00 0 -ATOM 37 O 1 1 1.053 -2.600 -5.174 0.00 0.00 0 -ATOM 38 H 1 1 1.004 -3.544 -5.082 0.00 0.00 0 -ATOM 39 H 1 1 0.979 -2.586 -6.173 0.00 0.00 0 -ATOM 40 O 1 1 -1.014 -1.148 -4.492 0.00 0.00 0 -ATOM 41 H 1 1 -0.286 -1.723 -4.834 0.00 0.00 0 -ATOM 42 H 1 1 -0.965 -1.356 -3.579 0.00 0.00 0 -ATOM 43 O 1 1 1.301 -2.601 -1.339 0.00 0.00 0 -ATOM 44 H 1 1 1.356 -3.496 -1.674 0.00 0.00 0 -ATOM 45 H 1 1 2.181 -2.277 -1.641 0.00 0.00 0 -ATOM 46 O 1 1 -1.072 -1.473 -1.843 0.00 0.00 0 -ATOM 47 H 1 1 -0.247 -1.981 -1.575 0.00 0.00 0 -ATOM 48 H 1 1 -0.917 -0.482 -1.658 0.00 0.00 0 -ATOM 49 O 1 1 3.442 -6.150 -5.200 0.00 0.00 0 -ATOM 50 H 1 1 2.491 -5.860 -4.969 0.00 0.00 0 -ATOM 51 H 1 1 3.391 -6.145 -6.236 0.00 0.00 0 -ATOM 52 O 1 1 5.850 -5.483 -4.608 0.00 0.00 0 -ATOM 53 H 1 1 4.792 -5.725 -4.825 0.00 0.00 0 -ATOM 54 H 1 1 5.888 -4.685 -5.114 0.00 0.00 0 -ATOM 55 O 1 1 3.529 -6.701 -1.142 0.00 0.00 0 -ATOM 56 H 1 1 3.514 -7.720 -1.452 0.00 0.00 0 -ATOM 57 H 1 1 3.274 -6.783 -0.172 0.00 0.00 0 -ATOM 58 O 1 1 5.717 -5.362 -1.889 0.00 0.00 0 -ATOM 59 H 1 1 5.709 -5.451 -2.865 0.00 0.00 0 -ATOM 60 H 1 1 4.886 -5.830 -1.645 0.00 0.00 0 -ATOM 61 O 1 1 5.590 -2.621 -5.479 0.00 0.00 0 -ATOM 62 H 1 1 6.327 -2.097 -5.090 0.00 0.00 0 -ATOM 63 H 1 1 4.870 -2.055 -5.118 0.00 0.00 0 -ATOM 64 O 1 1 3.570 -1.178 -4.450 0.00 0.00 0 -ATOM 65 H 1 1 2.811 -1.686 -4.669 0.00 0.00 0 -ATOM 66 H 1 1 3.581 -1.146 -3.429 0.00 0.00 0 -ATOM 67 O 1 1 6.081 -2.813 -1.279 0.00 0.00 0 -ATOM 68 H 1 1 5.847 -3.621 -1.736 0.00 0.00 0 -ATOM 69 H 1 1 6.068 -3.252 -0.404 0.00 0.00 0 -ATOM 70 O 1 1 3.638 -1.679 -1.777 0.00 0.00 0 -ATOM 71 H 1 1 4.471 -1.908 -1.398 0.00 0.00 0 -ATOM 72 H 1 1 3.632 -0.738 -1.438 0.00 0.00 0 -ATOM 73 O 1 1 -5.782 1.297 -5.291 0.00 0.00 0 -ATOM 74 H 1 1 -5.908 0.370 -5.049 0.00 0.00 0 -ATOM 75 H 1 1 -5.495 1.048 -6.230 0.00 0.00 0 -ATOM 76 O 1 1 -3.803 2.854 -4.184 0.00 0.00 0 -ATOM 77 H 1 1 -4.651 2.335 -4.435 0.00 0.00 0 -ATOM 78 H 1 1 -3.172 2.373 -4.783 0.00 0.00 0 -ATOM 79 O 1 1 -5.893 1.566 -1.354 0.00 0.00 0 -ATOM 80 H 1 1 -5.906 0.686 -1.753 0.00 0.00 0 -ATOM 81 H 1 1 -6.768 1.990 -1.539 0.00 0.00 0 -ATOM 82 O 1 1 -3.064 2.832 -1.732 0.00 0.00 0 -ATOM 83 H 1 1 -3.333 2.858 -2.723 0.00 0.00 0 -ATOM 84 H 1 1 -3.767 2.317 -1.312 0.00 0.00 0 -ATOM 85 O 1 1 -3.097 5.291 -4.796 0.00 0.00 0 -ATOM 86 H 1 1 -3.243 4.419 -4.419 0.00 0.00 0 -ATOM 87 H 1 1 -3.918 5.742 -4.758 0.00 0.00 0 -ATOM 88 O 1 1 -5.365 6.532 -4.673 0.00 0.00 0 -ATOM 89 H 1 1 -5.319 7.419 -4.870 0.00 0.00 0 -ATOM 90 H 1 1 -5.343 6.738 -3.722 0.00 0.00 0 -ATOM 91 O 1 1 -3.131 5.357 -0.805 0.00 0.00 0 -ATOM 92 H 1 1 -3.044 4.416 -1.144 0.00 0.00 0 -ATOM 93 H 1 1 -2.300 5.744 -1.129 0.00 0.00 0 -ATOM 94 O 1 1 -5.163 6.964 -2.047 0.00 0.00 0 -ATOM 95 H 1 1 -5.001 7.859 -1.787 0.00 0.00 0 -ATOM 96 H 1 1 -4.465 6.480 -1.568 0.00 0.00 0 -ATOM 97 O 1 1 -1.714 1.341 -5.385 0.00 0.00 0 -ATOM 98 H 1 1 -1.431 0.441 -5.251 0.00 0.00 0 -ATOM 99 H 1 1 -1.526 1.447 -6.291 0.00 0.00 0 -ATOM 100 O 1 1 1.159 2.330 -4.640 0.00 0.00 0 -ATOM 101 H 1 1 0.218 2.088 -4.858 0.00 0.00 0 -ATOM 102 H 1 1 1.086 3.271 -4.793 0.00 0.00 0 -ATOM 103 O 1 1 -0.709 1.016 -1.324 0.00 0.00 0 -ATOM 104 H 1 1 -1.321 1.679 -1.693 0.00 0.00 0 -ATOM 105 H 1 1 0.158 1.456 -1.575 0.00 0.00 0 -ATOM 106 O 1 1 1.453 2.319 -2.137 0.00 0.00 0 -ATOM 107 H 1 1 1.413 2.034 -3.102 0.00 0.00 0 -ATOM 108 H 1 1 1.450 3.291 -2.089 0.00 0.00 0 -ATOM 109 O 1 1 1.107 5.040 -4.862 0.00 0.00 0 -ATOM 110 H 1 1 0.315 5.582 -4.526 0.00 0.00 0 -ATOM 111 H 1 1 1.893 5.682 -4.727 0.00 0.00 0 -ATOM 112 O 1 1 -0.869 6.554 -4.317 0.00 0.00 0 -ATOM 113 H 1 1 -1.125 7.450 -4.782 0.00 0.00 0 -ATOM 114 H 1 1 -1.715 6.070 -4.484 0.00 0.00 0 -ATOM 115 O 1 1 1.367 4.968 -1.419 0.00 0.00 0 -ATOM 116 H 1 1 0.543 5.472 -1.529 0.00 0.00 0 -ATOM 117 H 1 1 1.244 4.842 -0.432 0.00 0.00 0 -ATOM 118 O 1 1 -0.890 6.297 -1.752 0.00 0.00 0 -ATOM 119 H 1 1 -1.010 7.267 -1.581 0.00 0.00 0 -ATOM 120 H 1 1 -0.814 6.406 -2.694 0.00 0.00 0 -ATOM 121 O 1 1 3.516 1.514 -5.105 0.00 0.00 0 -ATOM 122 H 1 1 3.407 0.565 -5.049 0.00 0.00 0 -ATOM 123 H 1 1 2.533 1.922 -4.937 0.00 0.00 0 -ATOM 124 O 1 1 5.631 3.043 -4.488 0.00 0.00 0 -ATOM 125 H 1 1 6.389 2.493 -4.792 0.00 0.00 0 -ATOM 126 H 1 1 4.970 2.397 -4.803 0.00 0.00 0 -ATOM 127 O 1 1 3.547 0.854 -1.103 0.00 0.00 0 -ATOM 128 H 1 1 2.792 1.359 -1.382 0.00 0.00 0 -ATOM 129 H 1 1 4.248 1.456 -1.384 0.00 0.00 0 -ATOM 130 O 1 1 5.270 3.009 -1.883 0.00 0.00 0 -ATOM 131 H 1 1 5.325 3.092 -2.843 0.00 0.00 0 -ATOM 132 H 1 1 5.613 3.909 -1.606 0.00 0.00 0 -ATOM 133 O 1 1 5.604 5.506 -5.298 0.00 0.00 0 -ATOM 134 H 1 1 6.573 5.782 -5.350 0.00 0.00 0 -ATOM 135 H 1 1 5.641 4.587 -4.972 0.00 0.00 0 -ATOM 136 O 1 1 3.209 6.569 -4.854 0.00 0.00 0 -ATOM 137 H 1 1 3.283 7.540 -4.984 0.00 0.00 0 -ATOM 138 H 1 1 4.146 6.196 -5.075 0.00 0.00 0 -ATOM 139 O 1 1 5.934 5.485 -1.467 0.00 0.00 0 -ATOM 140 H 1 1 6.620 6.165 -1.597 0.00 0.00 0 -ATOM 141 H 1 1 5.135 6.068 -1.723 0.00 0.00 0 -ATOM 142 O 1 1 3.433 6.514 -1.966 0.00 0.00 0 -ATOM 143 H 1 1 2.725 5.894 -1.652 0.00 0.00 0 -ATOM 144 H 1 1 3.412 6.421 -2.940 0.00 0.00 0 -ATOM 145 O 1 1 -5.735 -6.890 0.938 0.00 0.00 0 -ATOM 146 H 1 1 -6.481 -6.369 1.364 0.00 0.00 0 -ATOM 147 H 1 1 -5.926 -7.720 1.305 0.00 0.00 0 -ATOM 148 O 1 1 -3.536 -5.319 1.634 0.00 0.00 0 -ATOM 149 H 1 1 -4.039 -5.993 1.188 0.00 0.00 0 -ATOM 150 H 1 1 -2.737 -5.891 1.625 0.00 0.00 0 -ATOM 151 O 1 1 -5.643 -6.342 4.860 0.00 0.00 0 -ATOM 152 H 1 1 -5.739 -6.430 5.849 0.00 0.00 0 -ATOM 153 H 1 1 -6.505 -5.904 4.861 0.00 0.00 0 -ATOM 154 O 1 1 -3.612 -5.035 4.323 0.00 0.00 0 -ATOM 155 H 1 1 -3.643 -5.129 3.326 0.00 0.00 0 -ATOM 156 H 1 1 -4.438 -5.553 4.513 0.00 0.00 0 -ATOM 157 O 1 1 -3.658 -2.591 1.409 0.00 0.00 0 -ATOM 158 H 1 1 -3.910 -3.576 1.468 0.00 0.00 0 -ATOM 159 H 1 1 -2.749 -2.356 1.816 0.00 0.00 0 -ATOM 160 O 1 1 -5.852 -1.373 1.786 0.00 0.00 0 -ATOM 161 H 1 1 -5.005 -1.735 1.535 0.00 0.00 0 -ATOM 162 H 1 1 -5.640 -0.406 1.519 0.00 0.00 0 -ATOM 163 O 1 1 -3.360 -2.454 5.293 0.00 0.00 0 -ATOM 164 H 1 1 -3.237 -3.418 5.032 0.00 0.00 0 -ATOM 165 H 1 1 -2.577 -1.984 5.053 0.00 0.00 0 -ATOM 166 O 1 1 -5.838 -1.496 4.450 0.00 0.00 0 -ATOM 167 H 1 1 -5.894 -1.698 3.507 0.00 0.00 0 -ATOM 168 H 1 1 -4.995 -1.905 4.611 0.00 0.00 0 -ATOM 169 O 1 1 -1.364 -6.683 1.768 0.00 0.00 0 -ATOM 170 H 1 1 -0.533 -6.156 1.943 0.00 0.00 0 -ATOM 171 H 1 1 -1.105 -7.610 1.913 0.00 0.00 0 -ATOM 172 O 1 1 0.998 -5.513 2.009 0.00 0.00 0 -ATOM 173 H 1 1 1.174 -5.428 3.004 0.00 0.00 0 -ATOM 174 H 1 1 1.843 -5.920 1.653 0.00 0.00 0 -ATOM 175 O 1 1 -1.311 -6.099 5.098 0.00 0.00 0 -ATOM 176 H 1 1 -2.196 -5.856 4.774 0.00 0.00 0 -ATOM 177 H 1 1 -1.499 -7.023 4.912 0.00 0.00 0 -ATOM 178 O 1 1 1.091 -5.314 4.552 0.00 0.00 0 -ATOM 179 H 1 1 0.126 -5.600 4.790 0.00 0.00 0 -ATOM 180 H 1 1 0.896 -4.397 4.839 0.00 0.00 0 -ATOM 181 O 1 1 0.924 -2.717 1.314 0.00 0.00 0 -ATOM 182 H 1 1 1.071 -2.730 0.303 0.00 0.00 0 -ATOM 183 H 1 1 0.848 -3.765 1.565 0.00 0.00 0 -ATOM 184 O 1 1 -1.263 -1.589 2.155 0.00 0.00 0 -ATOM 185 H 1 1 -0.506 -2.049 1.675 0.00 0.00 0 -ATOM 186 H 1 1 -1.285 -0.633 1.822 0.00 0.00 0 -ATOM 187 O 1 1 0.913 -2.741 5.182 0.00 0.00 0 -ATOM 188 H 1 1 0.112 -2.257 4.979 0.00 0.00 0 -ATOM 189 H 1 1 1.733 -2.217 4.829 0.00 0.00 0 -ATOM 190 O 1 1 -1.063 -1.167 4.618 0.00 0.00 0 -ATOM 191 H 1 1 -1.116 -1.318 3.682 0.00 0.00 0 -ATOM 192 H 1 1 -1.203 -0.142 4.720 0.00 0.00 0 -ATOM 193 O 1 1 3.312 -6.679 1.429 0.00 0.00 0 -ATOM 194 H 1 1 4.265 -6.414 1.731 0.00 0.00 0 -ATOM 195 H 1 1 3.446 -7.706 1.632 0.00 0.00 0 -ATOM 196 O 1 1 5.789 -5.536 1.929 0.00 0.00 0 -ATOM 197 H 1 1 6.018 -5.274 2.834 0.00 0.00 0 -ATOM 198 H 1 1 5.760 -4.574 1.647 0.00 0.00 0 -ATOM 199 O 1 1 3.483 -6.429 5.140 0.00 0.00 0 -ATOM 200 H 1 1 2.601 -6.142 4.754 0.00 0.00 0 -ATOM 201 H 1 1 3.420 -7.403 5.046 0.00 0.00 0 -ATOM 202 O 1 1 5.743 -4.947 4.594 0.00 0.00 0 -ATOM 203 H 1 1 4.840 -5.289 4.856 0.00 0.00 0 -ATOM 204 H 1 1 5.520 -4.017 4.784 0.00 0.00 0 -ATOM 205 O 1 1 5.619 -2.959 1.416 0.00 0.00 0 -ATOM 206 H 1 1 6.292 -2.315 1.461 0.00 0.00 0 -ATOM 207 H 1 1 4.952 -2.442 1.906 0.00 0.00 0 -ATOM 208 O 1 1 3.136 -1.245 2.096 0.00 0.00 0 -ATOM 209 H 1 1 2.305 -1.620 1.698 0.00 0.00 0 -ATOM 210 H 1 1 2.941 -1.343 3.036 0.00 0.00 0 -ATOM 211 O 1 1 5.317 -2.362 4.886 0.00 0.00 0 -ATOM 212 H 1 1 5.371 -2.495 5.950 0.00 0.00 0 -ATOM 213 H 1 1 6.251 -2.032 4.795 0.00 0.00 0 -ATOM 214 O 1 1 2.881 -1.193 4.662 0.00 0.00 0 -ATOM 215 H 1 1 3.821 -1.255 4.917 0.00 0.00 0 -ATOM 216 H 1 1 2.829 -0.222 4.784 0.00 0.00 0 -ATOM 217 O 1 1 -5.581 1.159 1.340 0.00 0.00 0 -ATOM 218 H 1 1 -5.680 1.400 0.419 0.00 0.00 0 -ATOM 219 H 1 1 -6.494 1.492 1.724 0.00 0.00 0 -ATOM 220 O 1 1 -3.322 2.386 2.007 0.00 0.00 0 -ATOM 221 H 1 1 -4.104 1.867 1.645 0.00 0.00 0 -ATOM 222 H 1 1 -2.582 1.823 1.717 0.00 0.00 0 -ATOM 223 O 1 1 -5.569 1.181 4.970 0.00 0.00 0 -ATOM 224 H 1 1 -5.802 0.265 4.705 0.00 0.00 0 -ATOM 225 H 1 1 -6.431 1.704 5.012 0.00 0.00 0 -ATOM 226 O 1 1 -3.639 2.831 4.517 0.00 0.00 0 -ATOM 227 H 1 1 -3.706 2.724 3.526 0.00 0.00 0 -ATOM 228 H 1 1 -4.507 2.323 4.755 0.00 0.00 0 -ATOM 229 O 1 1 -3.566 5.009 1.669 0.00 0.00 0 -ATOM 230 H 1 1 -3.431 5.195 0.710 0.00 0.00 0 -ATOM 231 H 1 1 -3.369 4.057 1.722 0.00 0.00 0 -ATOM 232 O 1 1 -5.840 6.249 2.017 0.00 0.00 0 -ATOM 233 H 1 1 -4.938 5.817 1.905 0.00 0.00 0 -ATOM 234 H 1 1 -5.694 6.155 3.041 0.00 0.00 0 -ATOM 235 O 1 1 -3.134 5.306 5.417 0.00 0.00 0 -ATOM 236 H 1 1 -3.030 5.237 6.370 0.00 0.00 0 -ATOM 237 H 1 1 -3.391 4.418 5.090 0.00 0.00 0 -ATOM 238 O 1 1 -5.352 6.534 4.625 0.00 0.00 0 -ATOM 239 H 1 1 -4.943 7.487 4.670 0.00 0.00 0 -ATOM 240 H 1 1 -4.507 6.145 5.045 0.00 0.00 0 -ATOM 241 O 1 1 -1.187 0.826 1.206 0.00 0.00 0 -ATOM 242 H 1 1 -1.039 0.944 0.217 0.00 0.00 0 -ATOM 243 H 1 1 -0.407 1.522 1.572 0.00 0.00 0 -ATOM 244 O 1 1 0.784 2.419 1.756 0.00 0.00 0 -ATOM 245 H 1 1 1.123 2.558 2.687 0.00 0.00 0 -ATOM 246 H 1 1 1.639 1.952 1.543 0.00 0.00 0 -ATOM 247 O 1 1 -1.359 1.576 4.900 0.00 0.00 0 -ATOM 248 H 1 1 -2.174 2.091 4.754 0.00 0.00 0 -ATOM 249 H 1 1 -0.732 2.185 4.533 0.00 0.00 0 -ATOM 250 O 1 1 1.094 2.873 4.322 0.00 0.00 0 -ATOM 251 H 1 1 1.217 3.750 4.759 0.00 0.00 0 -ATOM 252 H 1 1 1.761 2.360 4.758 0.00 0.00 0 -ATOM 253 O 1 1 0.965 4.933 1.124 0.00 0.00 0 -ATOM 254 H 1 1 0.839 3.992 1.413 0.00 0.00 0 -ATOM 255 H 1 1 0.113 5.424 1.471 0.00 0.00 0 -ATOM 256 O 1 1 -1.033 6.214 2.004 0.00 0.00 0 -ATOM 257 H 1 1 -1.953 5.867 2.024 0.00 0.00 0 -ATOM 258 H 1 1 -0.930 6.344 2.937 0.00 0.00 0 -ATOM 259 O 1 1 1.362 5.207 5.437 0.00 0.00 0 -ATOM 260 H 1 1 1.345 5.220 6.380 0.00 0.00 0 -ATOM 261 H 1 1 1.994 5.817 5.095 0.00 0.00 0 -ATOM 262 O 1 1 -0.978 6.611 4.533 0.00 0.00 0 -ATOM 263 H 1 1 -1.671 6.091 4.957 0.00 0.00 0 -ATOM 264 H 1 1 -0.151 6.172 4.858 0.00 0.00 0 -ATOM 265 O 1 1 3.348 1.250 1.421 0.00 0.00 0 -ATOM 266 H 1 1 3.380 1.106 0.451 0.00 0.00 0 -ATOM 267 H 1 1 3.411 0.274 1.622 0.00 0.00 0 -ATOM 268 O 1 1 5.773 2.343 2.070 0.00 0.00 0 -ATOM 269 H 1 1 4.930 2.017 1.764 0.00 0.00 0 -ATOM 270 H 1 1 5.609 3.253 1.717 0.00 0.00 0 -ATOM 271 O 1 1 3.468 1.319 5.140 0.00 0.00 0 -ATOM 272 H 1 1 3.483 1.660 6.044 0.00 0.00 0 -ATOM 273 H 1 1 4.250 1.755 4.851 0.00 0.00 0 -ATOM 274 O 1 1 5.812 2.901 4.752 0.00 0.00 0 -ATOM 275 H 1 1 5.875 2.740 3.754 0.00 0.00 0 -ATOM 276 H 1 1 5.450 3.789 4.800 0.00 0.00 0 -ATOM 277 O 1 1 5.645 4.938 1.202 0.00 0.00 0 -ATOM 278 H 1 1 5.738 5.088 0.225 0.00 0.00 0 -ATOM 279 H 1 1 6.460 5.390 1.615 0.00 0.00 0 -ATOM 280 O 1 1 3.373 6.396 1.722 0.00 0.00 0 -ATOM 281 H 1 1 2.490 5.919 1.404 0.00 0.00 0 -ATOM 282 H 1 1 4.104 5.818 1.576 0.00 0.00 0 -ATOM 283 O 1 1 5.591 5.619 4.922 0.00 0.00 0 -ATOM 284 H 1 1 5.492 5.695 5.881 0.00 0.00 0 -ATOM 285 H 1 1 6.546 5.947 4.913 0.00 0.00 0 -ATOM 286 O 1 1 3.327 6.727 4.339 0.00 0.00 0 -ATOM 287 H 1 1 3.216 6.571 3.267 0.00 0.00 0 -ATOM 288 H 1 1 4.223 6.168 4.512 0.00 0.00 0 -END -TITLE Step: 490 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 12.979 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.381 -6.615 -5.247 0.00 0.00 0 -ATOM 2 H 1 1 -4.618 -6.055 -5.149 0.00 0.00 0 -ATOM 3 H 1 1 -6.208 -6.098 -4.920 0.00 0.00 0 -ATOM 4 O 1 1 -3.181 -4.935 -4.696 0.00 0.00 0 -ATOM 5 H 1 1 -3.083 -4.946 -3.727 0.00 0.00 0 -ATOM 6 H 1 1 -3.243 -3.932 -4.696 0.00 0.00 0 -ATOM 7 O 1 1 -5.293 -6.160 -1.456 0.00 0.00 0 -ATOM 8 H 1 1 -6.234 -5.776 -1.780 0.00 0.00 0 -ATOM 9 H 1 1 -5.594 -6.419 -0.537 0.00 0.00 0 -ATOM 10 O 1 1 -2.922 -5.009 -2.086 0.00 0.00 0 -ATOM 11 H 1 1 -3.809 -5.261 -1.731 0.00 0.00 0 -ATOM 12 H 1 1 -2.996 -4.051 -1.842 0.00 0.00 0 -ATOM 13 O 1 1 -3.541 -2.276 -5.019 0.00 0.00 0 -ATOM 14 H 1 1 -2.686 -1.756 -4.964 0.00 0.00 0 -ATOM 15 H 1 1 -3.551 -2.448 -5.982 0.00 0.00 0 -ATOM 16 O 1 1 -5.970 -1.142 -4.711 0.00 0.00 0 -ATOM 17 H 1 1 -5.129 -1.621 -4.740 0.00 0.00 0 -ATOM 18 H 1 1 -6.034 -1.050 -3.701 0.00 0.00 0 -ATOM 19 O 1 1 -3.429 -2.379 -1.372 0.00 0.00 0 -ATOM 20 H 1 1 -2.556 -1.966 -1.631 0.00 0.00 0 -ATOM 21 H 1 1 -3.429 -2.210 -0.431 0.00 0.00 0 -ATOM 22 O 1 1 -5.668 -1.048 -2.162 0.00 0.00 0 -ATOM 23 H 1 1 -4.816 -1.541 -1.866 0.00 0.00 0 -ATOM 24 H 1 1 -6.279 -1.582 -1.690 0.00 0.00 0 -ATOM 25 O 1 1 -1.361 -6.680 -5.239 0.00 0.00 0 -ATOM 26 H 1 1 -2.101 -6.089 -4.988 0.00 0.00 0 -ATOM 27 H 1 1 -1.221 -6.276 -6.128 0.00 0.00 0 -ATOM 28 O 1 1 0.838 -5.184 -4.621 0.00 0.00 0 -ATOM 29 H 1 1 0.100 -5.809 -4.838 0.00 0.00 0 -ATOM 30 H 1 1 0.895 -5.342 -3.613 0.00 0.00 0 -ATOM 31 O 1 1 -1.136 -6.760 -0.972 0.00 0.00 0 -ATOM 32 H 1 1 -1.658 -6.151 -1.485 0.00 0.00 0 -ATOM 33 H 1 1 -1.416 -6.582 -0.057 0.00 0.00 0 -ATOM 34 O 1 1 1.125 -5.285 -1.978 0.00 0.00 0 -ATOM 35 H 1 1 0.416 -5.846 -1.674 0.00 0.00 0 -ATOM 36 H 1 1 1.916 -5.675 -1.656 0.00 0.00 0 -ATOM 37 O 1 1 1.034 -2.584 -5.197 0.00 0.00 0 -ATOM 38 H 1 1 0.992 -3.592 -5.124 0.00 0.00 0 -ATOM 39 H 1 1 0.948 -2.529 -6.186 0.00 0.00 0 -ATOM 40 O 1 1 -1.024 -1.144 -4.516 0.00 0.00 0 -ATOM 41 H 1 1 -0.283 -1.698 -4.793 0.00 0.00 0 -ATOM 42 H 1 1 -0.885 -1.387 -3.546 0.00 0.00 0 -ATOM 43 O 1 1 1.297 -2.607 -1.336 0.00 0.00 0 -ATOM 44 H 1 1 1.365 -3.490 -1.724 0.00 0.00 0 -ATOM 45 H 1 1 2.195 -2.231 -1.634 0.00 0.00 0 -ATOM 46 O 1 1 -1.093 -1.490 -1.839 0.00 0.00 0 -ATOM 47 H 1 1 -0.236 -2.026 -1.553 0.00 0.00 0 -ATOM 48 H 1 1 -0.908 -0.500 -1.667 0.00 0.00 0 -ATOM 49 O 1 1 3.439 -6.136 -5.226 0.00 0.00 0 -ATOM 50 H 1 1 2.518 -5.863 -5.002 0.00 0.00 0 -ATOM 51 H 1 1 3.427 -6.224 -6.276 0.00 0.00 0 -ATOM 52 O 1 1 5.848 -5.483 -4.639 0.00 0.00 0 -ATOM 53 H 1 1 4.853 -5.764 -4.880 0.00 0.00 0 -ATOM 54 H 1 1 5.869 -4.667 -5.109 0.00 0.00 0 -ATOM 55 O 1 1 3.521 -6.718 -1.133 0.00 0.00 0 -ATOM 56 H 1 1 3.490 -7.683 -1.447 0.00 0.00 0 -ATOM 57 H 1 1 3.311 -6.807 -0.151 0.00 0.00 0 -ATOM 58 O 1 1 5.720 -5.358 -1.897 0.00 0.00 0 -ATOM 59 H 1 1 5.633 -5.440 -2.888 0.00 0.00 0 -ATOM 60 H 1 1 4.895 -5.807 -1.618 0.00 0.00 0 -ATOM 61 O 1 1 5.587 -2.603 -5.517 0.00 0.00 0 -ATOM 62 H 1 1 6.298 -2.098 -5.191 0.00 0.00 0 -ATOM 63 H 1 1 4.914 -2.042 -5.166 0.00 0.00 0 -ATOM 64 O 1 1 3.564 -1.175 -4.483 0.00 0.00 0 -ATOM 65 H 1 1 2.768 -1.634 -4.651 0.00 0.00 0 -ATOM 66 H 1 1 3.608 -1.238 -3.541 0.00 0.00 0 -ATOM 67 O 1 1 6.079 -2.805 -1.282 0.00 0.00 0 -ATOM 68 H 1 1 5.819 -3.654 -1.689 0.00 0.00 0 -ATOM 69 H 1 1 6.022 -3.207 -0.398 0.00 0.00 0 -ATOM 70 O 1 1 3.665 -1.692 -1.774 0.00 0.00 0 -ATOM 71 H 1 1 4.485 -1.964 -1.469 0.00 0.00 0 -ATOM 72 H 1 1 3.693 -0.789 -1.491 0.00 0.00 0 -ATOM 73 O 1 1 -5.772 1.318 -5.307 0.00 0.00 0 -ATOM 74 H 1 1 -5.892 0.416 -5.078 0.00 0.00 0 -ATOM 75 H 1 1 -5.516 1.027 -6.243 0.00 0.00 0 -ATOM 76 O 1 1 -3.804 2.839 -4.200 0.00 0.00 0 -ATOM 77 H 1 1 -4.607 2.385 -4.453 0.00 0.00 0 -ATOM 78 H 1 1 -3.199 2.323 -4.748 0.00 0.00 0 -ATOM 79 O 1 1 -5.904 1.571 -1.352 0.00 0.00 0 -ATOM 80 H 1 1 -5.944 0.688 -1.803 0.00 0.00 0 -ATOM 81 H 1 1 -6.743 1.983 -1.521 0.00 0.00 0 -ATOM 82 O 1 1 -3.055 2.840 -1.741 0.00 0.00 0 -ATOM 83 H 1 1 -3.366 2.847 -2.653 0.00 0.00 0 -ATOM 84 H 1 1 -3.755 2.346 -1.323 0.00 0.00 0 -ATOM 85 O 1 1 -3.093 5.288 -4.838 0.00 0.00 0 -ATOM 86 H 1 1 -3.233 4.390 -4.367 0.00 0.00 0 -ATOM 87 H 1 1 -3.926 5.837 -4.754 0.00 0.00 0 -ATOM 88 O 1 1 -5.375 6.514 -4.687 0.00 0.00 0 -ATOM 89 H 1 1 -5.320 7.498 -5.010 0.00 0.00 0 -ATOM 90 H 1 1 -5.388 6.757 -3.706 0.00 0.00 0 -ATOM 91 O 1 1 -3.120 5.365 -0.790 0.00 0.00 0 -ATOM 92 H 1 1 -3.048 4.422 -1.182 0.00 0.00 0 -ATOM 93 H 1 1 -2.258 5.811 -1.189 0.00 0.00 0 -ATOM 94 O 1 1 -5.159 6.956 -2.065 0.00 0.00 0 -ATOM 95 H 1 1 -4.992 7.912 -1.852 0.00 0.00 0 -ATOM 96 H 1 1 -4.538 6.466 -1.611 0.00 0.00 0 -ATOM 97 O 1 1 -1.705 1.348 -5.407 0.00 0.00 0 -ATOM 98 H 1 1 -1.467 0.361 -5.253 0.00 0.00 0 -ATOM 99 H 1 1 -1.540 1.430 -6.420 0.00 0.00 0 -ATOM 100 O 1 1 1.155 2.322 -4.668 0.00 0.00 0 -ATOM 101 H 1 1 0.209 2.118 -4.822 0.00 0.00 0 -ATOM 102 H 1 1 1.027 3.321 -4.802 0.00 0.00 0 -ATOM 103 O 1 1 -0.708 1.025 -1.322 0.00 0.00 0 -ATOM 104 H 1 1 -1.329 1.617 -1.686 0.00 0.00 0 -ATOM 105 H 1 1 0.175 1.422 -1.657 0.00 0.00 0 -ATOM 106 O 1 1 1.438 2.321 -2.130 0.00 0.00 0 -ATOM 107 H 1 1 1.378 2.091 -3.075 0.00 0.00 0 -ATOM 108 H 1 1 1.484 3.325 -2.049 0.00 0.00 0 -ATOM 109 O 1 1 1.121 5.056 -4.904 0.00 0.00 0 -ATOM 110 H 1 1 0.371 5.585 -4.663 0.00 0.00 0 -ATOM 111 H 1 1 1.850 5.677 -4.807 0.00 0.00 0 -ATOM 112 O 1 1 -0.865 6.565 -4.330 0.00 0.00 0 -ATOM 113 H 1 1 -1.083 7.418 -4.728 0.00 0.00 0 -ATOM 114 H 1 1 -1.656 6.019 -4.521 0.00 0.00 0 -ATOM 115 O 1 1 1.366 4.962 -1.409 0.00 0.00 0 -ATOM 116 H 1 1 0.509 5.483 -1.505 0.00 0.00 0 -ATOM 117 H 1 1 1.208 4.842 -0.376 0.00 0.00 0 -ATOM 118 O 1 1 -0.878 6.287 -1.740 0.00 0.00 0 -ATOM 119 H 1 1 -1.064 7.332 -1.556 0.00 0.00 0 -ATOM 120 H 1 1 -0.803 6.356 -2.713 0.00 0.00 0 -ATOM 121 O 1 1 3.514 1.524 -5.139 0.00 0.00 0 -ATOM 122 H 1 1 3.336 0.556 -5.064 0.00 0.00 0 -ATOM 123 H 1 1 2.535 1.869 -4.971 0.00 0.00 0 -ATOM 124 O 1 1 5.637 3.044 -4.520 0.00 0.00 0 -ATOM 125 H 1 1 6.379 2.412 -4.744 0.00 0.00 0 -ATOM 126 H 1 1 4.907 2.425 -4.766 0.00 0.00 0 -ATOM 127 O 1 1 3.544 0.853 -1.100 0.00 0.00 0 -ATOM 128 H 1 1 2.738 1.350 -1.375 0.00 0.00 0 -ATOM 129 H 1 1 4.295 1.520 -1.394 0.00 0.00 0 -ATOM 130 O 1 1 5.255 3.008 -1.893 0.00 0.00 0 -ATOM 131 H 1 1 5.360 3.054 -2.859 0.00 0.00 0 -ATOM 132 H 1 1 5.642 3.892 -1.632 0.00 0.00 0 -ATOM 133 O 1 1 5.598 5.505 -5.332 0.00 0.00 0 -ATOM 134 H 1 1 6.552 5.801 -5.290 0.00 0.00 0 -ATOM 135 H 1 1 5.632 4.589 -4.977 0.00 0.00 0 -ATOM 136 O 1 1 3.204 6.579 -4.879 0.00 0.00 0 -ATOM 137 H 1 1 3.290 7.492 -5.081 0.00 0.00 0 -ATOM 138 H 1 1 4.073 6.249 -5.041 0.00 0.00 0 -ATOM 139 O 1 1 5.928 5.457 -1.497 0.00 0.00 0 -ATOM 140 H 1 1 6.611 6.168 -1.557 0.00 0.00 0 -ATOM 141 H 1 1 5.164 6.020 -1.733 0.00 0.00 0 -ATOM 142 O 1 1 3.451 6.515 -1.957 0.00 0.00 0 -ATOM 143 H 1 1 2.711 5.925 -1.627 0.00 0.00 0 -ATOM 144 H 1 1 3.340 6.391 -2.939 0.00 0.00 0 -ATOM 145 O 1 1 -5.752 -6.895 0.953 0.00 0.00 0 -ATOM 146 H 1 1 -6.463 -6.401 1.384 0.00 0.00 0 -ATOM 147 H 1 1 -5.906 -7.785 1.318 0.00 0.00 0 -ATOM 148 O 1 1 -3.513 -5.292 1.645 0.00 0.00 0 -ATOM 149 H 1 1 -4.079 -5.957 1.216 0.00 0.00 0 -ATOM 150 H 1 1 -2.703 -5.887 1.598 0.00 0.00 0 -ATOM 151 O 1 1 -5.630 -6.340 4.879 0.00 0.00 0 -ATOM 152 H 1 1 -5.734 -6.367 5.899 0.00 0.00 0 -ATOM 153 H 1 1 -6.552 -5.835 4.810 0.00 0.00 0 -ATOM 154 O 1 1 -3.611 -5.025 4.338 0.00 0.00 0 -ATOM 155 H 1 1 -3.606 -5.140 3.357 0.00 0.00 0 -ATOM 156 H 1 1 -4.409 -5.531 4.490 0.00 0.00 0 -ATOM 157 O 1 1 -3.666 -2.594 1.397 0.00 0.00 0 -ATOM 158 H 1 1 -3.770 -3.623 1.523 0.00 0.00 0 -ATOM 159 H 1 1 -2.844 -2.366 1.890 0.00 0.00 0 -ATOM 160 O 1 1 -5.863 -1.375 1.810 0.00 0.00 0 -ATOM 161 H 1 1 -4.998 -1.791 1.600 0.00 0.00 0 -ATOM 162 H 1 1 -5.662 -0.460 1.547 0.00 0.00 0 -ATOM 163 O 1 1 -3.368 -2.473 5.319 0.00 0.00 0 -ATOM 164 H 1 1 -3.276 -3.412 4.999 0.00 0.00 0 -ATOM 165 H 1 1 -2.503 -1.974 5.095 0.00 0.00 0 -ATOM 166 O 1 1 -5.848 -1.509 4.453 0.00 0.00 0 -ATOM 167 H 1 1 -5.924 -1.716 3.536 0.00 0.00 0 -ATOM 168 H 1 1 -4.878 -1.922 4.586 0.00 0.00 0 -ATOM 169 O 1 1 -1.372 -6.679 1.756 0.00 0.00 0 -ATOM 170 H 1 1 -0.546 -6.196 1.908 0.00 0.00 0 -ATOM 171 H 1 1 -1.135 -7.647 1.856 0.00 0.00 0 -ATOM 172 O 1 1 1.003 -5.491 2.025 0.00 0.00 0 -ATOM 173 H 1 1 1.202 -5.508 3.005 0.00 0.00 0 -ATOM 174 H 1 1 1.894 -5.894 1.679 0.00 0.00 0 -ATOM 175 O 1 1 -1.311 -6.101 5.108 0.00 0.00 0 -ATOM 176 H 1 1 -2.169 -5.879 4.820 0.00 0.00 0 -ATOM 177 H 1 1 -1.407 -7.015 4.952 0.00 0.00 0 -ATOM 178 O 1 1 1.094 -5.308 4.561 0.00 0.00 0 -ATOM 179 H 1 1 0.159 -5.617 4.756 0.00 0.00 0 -ATOM 180 H 1 1 0.940 -4.386 4.810 0.00 0.00 0 -ATOM 181 O 1 1 0.906 -2.699 1.321 0.00 0.00 0 -ATOM 182 H 1 1 1.139 -2.755 0.277 0.00 0.00 0 -ATOM 183 H 1 1 0.972 -3.739 1.508 0.00 0.00 0 -ATOM 184 O 1 1 -1.258 -1.579 2.172 0.00 0.00 0 -ATOM 185 H 1 1 -0.571 -2.004 1.706 0.00 0.00 0 -ATOM 186 H 1 1 -1.277 -0.678 1.816 0.00 0.00 0 -ATOM 187 O 1 1 0.905 -2.743 5.206 0.00 0.00 0 -ATOM 188 H 1 1 0.081 -2.194 5.005 0.00 0.00 0 -ATOM 189 H 1 1 1.747 -2.239 4.868 0.00 0.00 0 -ATOM 190 O 1 1 -1.046 -1.150 4.641 0.00 0.00 0 -ATOM 191 H 1 1 -1.110 -1.255 3.587 0.00 0.00 0 -ATOM 192 H 1 1 -1.217 -0.214 4.698 0.00 0.00 0 -ATOM 193 O 1 1 3.324 -6.688 1.427 0.00 0.00 0 -ATOM 194 H 1 1 4.255 -6.393 1.721 0.00 0.00 0 -ATOM 195 H 1 1 3.452 -7.666 1.626 0.00 0.00 0 -ATOM 196 O 1 1 5.784 -5.546 1.943 0.00 0.00 0 -ATOM 197 H 1 1 6.000 -5.292 2.852 0.00 0.00 0 -ATOM 198 H 1 1 5.731 -4.548 1.696 0.00 0.00 0 -ATOM 199 O 1 1 3.481 -6.434 5.161 0.00 0.00 0 -ATOM 200 H 1 1 2.635 -6.172 4.833 0.00 0.00 0 -ATOM 201 H 1 1 3.432 -7.425 5.057 0.00 0.00 0 -ATOM 202 O 1 1 5.754 -4.945 4.612 0.00 0.00 0 -ATOM 203 H 1 1 4.842 -5.322 4.832 0.00 0.00 0 -ATOM 204 H 1 1 5.585 -3.957 4.838 0.00 0.00 0 -ATOM 205 O 1 1 5.607 -2.971 1.413 0.00 0.00 0 -ATOM 206 H 1 1 6.380 -2.222 1.536 0.00 0.00 0 -ATOM 207 H 1 1 4.880 -2.421 1.803 0.00 0.00 0 -ATOM 208 O 1 1 3.131 -1.244 2.105 0.00 0.00 0 -ATOM 209 H 1 1 2.298 -1.667 1.711 0.00 0.00 0 -ATOM 210 H 1 1 2.863 -1.347 3.078 0.00 0.00 0 -ATOM 211 O 1 1 5.327 -2.377 4.919 0.00 0.00 0 -ATOM 212 H 1 1 5.389 -2.496 5.862 0.00 0.00 0 -ATOM 213 H 1 1 6.258 -2.067 4.776 0.00 0.00 0 -ATOM 214 O 1 1 2.867 -1.204 4.675 0.00 0.00 0 -ATOM 215 H 1 1 3.842 -1.317 4.909 0.00 0.00 0 -ATOM 216 H 1 1 2.841 -0.204 4.761 0.00 0.00 0 -ATOM 217 O 1 1 -5.582 1.168 1.346 0.00 0.00 0 -ATOM 218 H 1 1 -5.701 1.352 0.390 0.00 0.00 0 -ATOM 219 H 1 1 -6.439 1.473 1.715 0.00 0.00 0 -ATOM 220 O 1 1 -3.327 2.383 2.021 0.00 0.00 0 -ATOM 221 H 1 1 -4.065 1.872 1.665 0.00 0.00 0 -ATOM 222 H 1 1 -2.594 1.804 1.726 0.00 0.00 0 -ATOM 223 O 1 1 -5.573 1.170 5.013 0.00 0.00 0 -ATOM 224 H 1 1 -5.801 0.290 4.692 0.00 0.00 0 -ATOM 225 H 1 1 -6.384 1.676 5.007 0.00 0.00 0 -ATOM 226 O 1 1 -3.637 2.833 4.545 0.00 0.00 0 -ATOM 227 H 1 1 -3.607 2.720 3.508 0.00 0.00 0 -ATOM 228 H 1 1 -4.440 2.373 4.688 0.00 0.00 0 -ATOM 229 O 1 1 -3.568 5.023 1.681 0.00 0.00 0 -ATOM 230 H 1 1 -3.387 5.159 0.721 0.00 0.00 0 -ATOM 231 H 1 1 -3.446 4.042 1.725 0.00 0.00 0 -ATOM 232 O 1 1 -5.830 6.255 2.044 0.00 0.00 0 -ATOM 233 H 1 1 -4.917 5.890 1.795 0.00 0.00 0 -ATOM 234 H 1 1 -5.668 6.144 3.015 0.00 0.00 0 -ATOM 235 O 1 1 -3.137 5.318 5.452 0.00 0.00 0 -ATOM 236 H 1 1 -2.989 5.164 6.412 0.00 0.00 0 -ATOM 237 H 1 1 -3.449 4.443 5.098 0.00 0.00 0 -ATOM 238 O 1 1 -5.351 6.536 4.653 0.00 0.00 0 -ATOM 239 H 1 1 -4.955 7.369 4.686 0.00 0.00 0 -ATOM 240 H 1 1 -4.542 6.184 5.042 0.00 0.00 0 -ATOM 241 O 1 1 -1.176 0.825 1.188 0.00 0.00 0 -ATOM 242 H 1 1 -1.012 0.955 0.198 0.00 0.00 0 -ATOM 243 H 1 1 -0.428 1.499 1.645 0.00 0.00 0 -ATOM 244 O 1 1 0.787 2.417 1.768 0.00 0.00 0 -ATOM 245 H 1 1 1.098 2.573 2.816 0.00 0.00 0 -ATOM 246 H 1 1 1.553 1.944 1.606 0.00 0.00 0 -ATOM 247 O 1 1 -1.380 1.551 4.934 0.00 0.00 0 -ATOM 248 H 1 1 -2.180 2.120 4.737 0.00 0.00 0 -ATOM 249 H 1 1 -0.751 2.182 4.542 0.00 0.00 0 -ATOM 250 O 1 1 1.086 2.867 4.336 0.00 0.00 0 -ATOM 251 H 1 1 1.232 3.740 4.775 0.00 0.00 0 -ATOM 252 H 1 1 1.799 2.375 4.773 0.00 0.00 0 -ATOM 253 O 1 1 0.956 4.941 1.128 0.00 0.00 0 -ATOM 254 H 1 1 0.876 3.997 1.502 0.00 0.00 0 -ATOM 255 H 1 1 0.019 5.408 1.432 0.00 0.00 0 -ATOM 256 O 1 1 -1.028 6.229 2.009 0.00 0.00 0 -ATOM 257 H 1 1 -1.939 5.859 1.999 0.00 0.00 0 -ATOM 258 H 1 1 -0.892 6.369 2.957 0.00 0.00 0 -ATOM 259 O 1 1 1.346 5.196 5.468 0.00 0.00 0 -ATOM 260 H 1 1 1.402 5.184 6.465 0.00 0.00 0 -ATOM 261 H 1 1 2.014 5.792 5.048 0.00 0.00 0 -ATOM 262 O 1 1 -0.963 6.624 4.558 0.00 0.00 0 -ATOM 263 H 1 1 -1.714 6.129 4.883 0.00 0.00 0 -ATOM 264 H 1 1 -0.222 6.095 4.778 0.00 0.00 0 -ATOM 265 O 1 1 3.365 1.254 1.424 0.00 0.00 0 -ATOM 266 H 1 1 3.453 1.130 0.440 0.00 0.00 0 -ATOM 267 H 1 1 3.388 0.350 1.687 0.00 0.00 0 -ATOM 268 O 1 1 5.768 2.350 2.077 0.00 0.00 0 -ATOM 269 H 1 1 4.946 1.999 1.714 0.00 0.00 0 -ATOM 270 H 1 1 5.575 3.233 1.676 0.00 0.00 0 -ATOM 271 O 1 1 3.466 1.337 5.161 0.00 0.00 0 -ATOM 272 H 1 1 3.536 1.655 6.128 0.00 0.00 0 -ATOM 273 H 1 1 4.271 1.775 4.886 0.00 0.00 0 -ATOM 274 O 1 1 5.815 2.901 4.776 0.00 0.00 0 -ATOM 275 H 1 1 5.827 2.768 3.767 0.00 0.00 0 -ATOM 276 H 1 1 5.534 3.823 4.804 0.00 0.00 0 -ATOM 277 O 1 1 5.643 4.919 1.204 0.00 0.00 0 -ATOM 278 H 1 1 5.749 5.075 0.240 0.00 0.00 0 -ATOM 279 H 1 1 6.431 5.325 1.635 0.00 0.00 0 -ATOM 280 O 1 1 3.380 6.380 1.724 0.00 0.00 0 -ATOM 281 H 1 1 2.567 5.914 1.469 0.00 0.00 0 -ATOM 282 H 1 1 4.149 5.771 1.679 0.00 0.00 0 -ATOM 283 O 1 1 5.593 5.635 4.956 0.00 0.00 0 -ATOM 284 H 1 1 5.503 5.745 5.942 0.00 0.00 0 -ATOM 285 H 1 1 6.482 5.952 4.884 0.00 0.00 0 -ATOM 286 O 1 1 3.335 6.725 4.345 0.00 0.00 0 -ATOM 287 H 1 1 3.245 6.543 3.292 0.00 0.00 0 -ATOM 288 H 1 1 4.151 6.244 4.434 0.00 0.00 0 -END -TITLE Step: 500 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.031 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.371 -6.634 -5.284 0.00 0.00 0 -ATOM 2 H 1 1 -4.617 -6.030 -5.126 0.00 0.00 0 -ATOM 3 H 1 1 -6.200 -6.062 -4.995 0.00 0.00 0 -ATOM 4 O 1 1 -3.192 -4.948 -4.707 0.00 0.00 0 -ATOM 5 H 1 1 -3.065 -4.985 -3.770 0.00 0.00 0 -ATOM 6 H 1 1 -3.173 -3.959 -4.771 0.00 0.00 0 -ATOM 7 O 1 1 -5.287 -6.165 -1.461 0.00 0.00 0 -ATOM 8 H 1 1 -6.121 -5.782 -1.717 0.00 0.00 0 -ATOM 9 H 1 1 -5.498 -6.411 -0.571 0.00 0.00 0 -ATOM 10 O 1 1 -2.919 -4.991 -2.105 0.00 0.00 0 -ATOM 11 H 1 1 -3.785 -5.297 -1.693 0.00 0.00 0 -ATOM 12 H 1 1 -3.002 -4.093 -1.793 0.00 0.00 0 -ATOM 13 O 1 1 -3.557 -2.283 -5.035 0.00 0.00 0 -ATOM 14 H 1 1 -2.705 -1.813 -4.974 0.00 0.00 0 -ATOM 15 H 1 1 -3.573 -2.398 -5.975 0.00 0.00 0 -ATOM 16 O 1 1 -5.967 -1.145 -4.720 0.00 0.00 0 -ATOM 17 H 1 1 -5.116 -1.606 -4.781 0.00 0.00 0 -ATOM 18 H 1 1 -5.998 -1.047 -3.638 0.00 0.00 0 -ATOM 19 O 1 1 -3.445 -2.362 -1.393 0.00 0.00 0 -ATOM 20 H 1 1 -2.574 -1.908 -1.595 0.00 0.00 0 -ATOM 21 H 1 1 -3.391 -2.254 -0.422 0.00 0.00 0 -ATOM 22 O 1 1 -5.655 -1.040 -2.169 0.00 0.00 0 -ATOM 23 H 1 1 -4.888 -1.555 -1.880 0.00 0.00 0 -ATOM 24 H 1 1 -6.296 -1.621 -1.639 0.00 0.00 0 -ATOM 25 O 1 1 -1.371 -6.679 -5.267 0.00 0.00 0 -ATOM 26 H 1 1 -2.072 -6.060 -4.968 0.00 0.00 0 -ATOM 27 H 1 1 -1.220 -6.251 -6.159 0.00 0.00 0 -ATOM 28 O 1 1 0.849 -5.207 -4.634 0.00 0.00 0 -ATOM 29 H 1 1 0.080 -5.729 -4.792 0.00 0.00 0 -ATOM 30 H 1 1 0.848 -5.322 -3.687 0.00 0.00 0 -ATOM 31 O 1 1 -1.135 -6.769 -0.983 0.00 0.00 0 -ATOM 32 H 1 1 -1.676 -6.095 -1.454 0.00 0.00 0 -ATOM 33 H 1 1 -1.401 -6.595 -0.011 0.00 0.00 0 -ATOM 34 O 1 1 1.131 -5.287 -1.989 0.00 0.00 0 -ATOM 35 H 1 1 0.425 -5.900 -1.634 0.00 0.00 0 -ATOM 36 H 1 1 1.981 -5.701 -1.571 0.00 0.00 0 -ATOM 37 O 1 1 1.014 -2.569 -5.218 0.00 0.00 0 -ATOM 38 H 1 1 0.985 -3.598 -5.163 0.00 0.00 0 -ATOM 39 H 1 1 0.948 -2.498 -6.204 0.00 0.00 0 -ATOM 40 O 1 1 -1.037 -1.140 -4.536 0.00 0.00 0 -ATOM 41 H 1 1 -0.233 -1.680 -4.789 0.00 0.00 0 -ATOM 42 H 1 1 -0.852 -1.384 -3.556 0.00 0.00 0 -ATOM 43 O 1 1 1.292 -2.611 -1.331 0.00 0.00 0 -ATOM 44 H 1 1 1.357 -3.502 -1.786 0.00 0.00 0 -ATOM 45 H 1 1 2.202 -2.202 -1.596 0.00 0.00 0 -ATOM 46 O 1 1 -1.110 -1.508 -1.835 0.00 0.00 0 -ATOM 47 H 1 1 -0.284 -1.980 -1.551 0.00 0.00 0 -ATOM 48 H 1 1 -0.893 -0.572 -1.653 0.00 0.00 0 -ATOM 49 O 1 1 3.436 -6.124 -5.256 0.00 0.00 0 -ATOM 50 H 1 1 2.562 -5.851 -5.052 0.00 0.00 0 -ATOM 51 H 1 1 3.451 -6.269 -6.226 0.00 0.00 0 -ATOM 52 O 1 1 5.843 -5.485 -4.666 0.00 0.00 0 -ATOM 53 H 1 1 4.963 -5.786 -4.911 0.00 0.00 0 -ATOM 54 H 1 1 5.833 -4.587 -5.116 0.00 0.00 0 -ATOM 55 O 1 1 3.513 -6.735 -1.127 0.00 0.00 0 -ATOM 56 H 1 1 3.458 -7.634 -1.425 0.00 0.00 0 -ATOM 57 H 1 1 3.372 -6.817 -0.162 0.00 0.00 0 -ATOM 58 O 1 1 5.722 -5.356 -1.906 0.00 0.00 0 -ATOM 59 H 1 1 5.565 -5.435 -2.878 0.00 0.00 0 -ATOM 60 H 1 1 4.891 -5.812 -1.585 0.00 0.00 0 -ATOM 61 O 1 1 5.580 -2.595 -5.559 0.00 0.00 0 -ATOM 62 H 1 1 6.369 -2.032 -5.266 0.00 0.00 0 -ATOM 63 H 1 1 4.881 -1.996 -5.176 0.00 0.00 0 -ATOM 64 O 1 1 3.561 -1.169 -4.518 0.00 0.00 0 -ATOM 65 H 1 1 2.650 -1.634 -4.662 0.00 0.00 0 -ATOM 66 H 1 1 3.636 -1.357 -3.591 0.00 0.00 0 -ATOM 67 O 1 1 6.077 -2.798 -1.286 0.00 0.00 0 -ATOM 68 H 1 1 5.821 -3.703 -1.660 0.00 0.00 0 -ATOM 69 H 1 1 5.979 -3.118 -0.369 0.00 0.00 0 -ATOM 70 O 1 1 3.682 -1.708 -1.779 0.00 0.00 0 -ATOM 71 H 1 1 4.629 -2.066 -1.488 0.00 0.00 0 -ATOM 72 H 1 1 3.734 -0.761 -1.520 0.00 0.00 0 -ATOM 73 O 1 1 -5.761 1.342 -5.328 0.00 0.00 0 -ATOM 74 H 1 1 -5.899 0.352 -5.049 0.00 0.00 0 -ATOM 75 H 1 1 -5.570 1.073 -6.221 0.00 0.00 0 -ATOM 76 O 1 1 -3.806 2.827 -4.213 0.00 0.00 0 -ATOM 77 H 1 1 -4.607 2.406 -4.500 0.00 0.00 0 -ATOM 78 H 1 1 -3.208 2.251 -4.720 0.00 0.00 0 -ATOM 79 O 1 1 -5.913 1.572 -1.347 0.00 0.00 0 -ATOM 80 H 1 1 -5.967 0.722 -1.845 0.00 0.00 0 -ATOM 81 H 1 1 -6.749 1.990 -1.525 0.00 0.00 0 -ATOM 82 O 1 1 -3.043 2.849 -1.744 0.00 0.00 0 -ATOM 83 H 1 1 -3.417 2.831 -2.639 0.00 0.00 0 -ATOM 84 H 1 1 -3.763 2.360 -1.355 0.00 0.00 0 -ATOM 85 O 1 1 -3.085 5.285 -4.878 0.00 0.00 0 -ATOM 86 H 1 1 -3.275 4.421 -4.356 0.00 0.00 0 -ATOM 87 H 1 1 -3.963 5.878 -4.744 0.00 0.00 0 -ATOM 88 O 1 1 -5.385 6.505 -4.697 0.00 0.00 0 -ATOM 89 H 1 1 -5.350 7.533 -5.135 0.00 0.00 0 -ATOM 90 H 1 1 -5.431 6.741 -3.714 0.00 0.00 0 -ATOM 91 O 1 1 -3.106 5.372 -0.777 0.00 0.00 0 -ATOM 92 H 1 1 -3.045 4.485 -1.204 0.00 0.00 0 -ATOM 93 H 1 1 -2.269 5.803 -1.211 0.00 0.00 0 -ATOM 94 O 1 1 -5.162 6.951 -2.089 0.00 0.00 0 -ATOM 95 H 1 1 -4.995 7.942 -1.901 0.00 0.00 0 -ATOM 96 H 1 1 -4.510 6.399 -1.574 0.00 0.00 0 -ATOM 97 O 1 1 -1.693 1.354 -5.431 0.00 0.00 0 -ATOM 98 H 1 1 -1.514 0.356 -5.239 0.00 0.00 0 -ATOM 99 H 1 1 -1.572 1.395 -6.484 0.00 0.00 0 -ATOM 100 O 1 1 1.146 2.317 -4.697 0.00 0.00 0 -ATOM 101 H 1 1 0.217 2.126 -4.786 0.00 0.00 0 -ATOM 102 H 1 1 1.016 3.338 -4.797 0.00 0.00 0 -ATOM 103 O 1 1 -0.702 1.031 -1.319 0.00 0.00 0 -ATOM 104 H 1 1 -1.390 1.621 -1.711 0.00 0.00 0 -ATOM 105 H 1 1 0.124 1.408 -1.709 0.00 0.00 0 -ATOM 106 O 1 1 1.425 2.320 -2.117 0.00 0.00 0 -ATOM 107 H 1 1 1.362 2.213 -3.084 0.00 0.00 0 -ATOM 108 H 1 1 1.517 3.322 -2.024 0.00 0.00 0 -ATOM 109 O 1 1 1.134 5.064 -4.949 0.00 0.00 0 -ATOM 110 H 1 1 0.379 5.653 -4.771 0.00 0.00 0 -ATOM 111 H 1 1 1.854 5.720 -4.872 0.00 0.00 0 -ATOM 112 O 1 1 -0.857 6.574 -4.342 0.00 0.00 0 -ATOM 113 H 1 1 -1.060 7.441 -4.698 0.00 0.00 0 -ATOM 114 H 1 1 -1.645 5.988 -4.584 0.00 0.00 0 -ATOM 115 O 1 1 1.363 4.958 -1.397 0.00 0.00 0 -ATOM 116 H 1 1 0.494 5.471 -1.493 0.00 0.00 0 -ATOM 117 H 1 1 1.205 4.863 -0.392 0.00 0.00 0 -ATOM 118 O 1 1 -0.873 6.285 -1.725 0.00 0.00 0 -ATOM 119 H 1 1 -1.063 7.279 -1.524 0.00 0.00 0 -ATOM 120 H 1 1 -0.790 6.319 -2.760 0.00 0.00 0 -ATOM 121 O 1 1 3.508 1.535 -5.173 0.00 0.00 0 -ATOM 122 H 1 1 3.307 0.563 -5.055 0.00 0.00 0 -ATOM 123 H 1 1 2.591 1.793 -5.000 0.00 0.00 0 -ATOM 124 O 1 1 5.645 3.038 -4.550 0.00 0.00 0 -ATOM 125 H 1 1 6.351 2.367 -4.694 0.00 0.00 0 -ATOM 126 H 1 1 4.835 2.466 -4.745 0.00 0.00 0 -ATOM 127 O 1 1 3.543 0.855 -1.096 0.00 0.00 0 -ATOM 128 H 1 1 2.694 1.361 -1.392 0.00 0.00 0 -ATOM 129 H 1 1 4.236 1.551 -1.384 0.00 0.00 0 -ATOM 130 O 1 1 5.243 3.000 -1.899 0.00 0.00 0 -ATOM 131 H 1 1 5.395 3.046 -2.894 0.00 0.00 0 -ATOM 132 H 1 1 5.645 3.881 -1.691 0.00 0.00 0 -ATOM 133 O 1 1 5.594 5.512 -5.365 0.00 0.00 0 -ATOM 134 H 1 1 6.505 5.784 -5.183 0.00 0.00 0 -ATOM 135 H 1 1 5.640 4.569 -4.980 0.00 0.00 0 -ATOM 136 O 1 1 3.193 6.588 -4.902 0.00 0.00 0 -ATOM 137 H 1 1 3.321 7.502 -5.177 0.00 0.00 0 -ATOM 138 H 1 1 4.093 6.258 -5.034 0.00 0.00 0 -ATOM 139 O 1 1 5.926 5.435 -1.523 0.00 0.00 0 -ATOM 140 H 1 1 6.606 6.129 -1.528 0.00 0.00 0 -ATOM 141 H 1 1 5.162 5.946 -1.746 0.00 0.00 0 -ATOM 142 O 1 1 3.467 6.512 -1.953 0.00 0.00 0 -ATOM 143 H 1 1 2.714 5.949 -1.641 0.00 0.00 0 -ATOM 144 H 1 1 3.260 6.374 -2.875 0.00 0.00 0 -ATOM 145 O 1 1 -5.763 -6.901 0.964 0.00 0.00 0 -ATOM 146 H 1 1 -6.492 -6.418 1.412 0.00 0.00 0 -ATOM 147 H 1 1 -5.887 -7.872 1.351 0.00 0.00 0 -ATOM 148 O 1 1 -3.488 -5.269 1.655 0.00 0.00 0 -ATOM 149 H 1 1 -4.159 -5.898 1.253 0.00 0.00 0 -ATOM 150 H 1 1 -2.654 -5.853 1.605 0.00 0.00 0 -ATOM 151 O 1 1 -5.625 -6.336 4.908 0.00 0.00 0 -ATOM 152 H 1 1 -5.689 -6.334 5.857 0.00 0.00 0 -ATOM 153 H 1 1 -6.540 -5.795 4.723 0.00 0.00 0 -ATOM 154 O 1 1 -3.599 -5.010 4.347 0.00 0.00 0 -ATOM 155 H 1 1 -3.558 -5.137 3.401 0.00 0.00 0 -ATOM 156 H 1 1 -4.457 -5.558 4.492 0.00 0.00 0 -ATOM 157 O 1 1 -3.672 -2.600 1.386 0.00 0.00 0 -ATOM 158 H 1 1 -3.583 -3.594 1.563 0.00 0.00 0 -ATOM 159 H 1 1 -2.938 -2.382 1.948 0.00 0.00 0 -ATOM 160 O 1 1 -5.881 -1.380 1.833 0.00 0.00 0 -ATOM 161 H 1 1 -4.956 -1.866 1.650 0.00 0.00 0 -ATOM 162 H 1 1 -5.675 -0.475 1.589 0.00 0.00 0 -ATOM 163 O 1 1 -3.375 -2.490 5.342 0.00 0.00 0 -ATOM 164 H 1 1 -3.294 -3.377 4.954 0.00 0.00 0 -ATOM 165 H 1 1 -2.481 -2.021 5.137 0.00 0.00 0 -ATOM 166 O 1 1 -5.852 -1.524 4.460 0.00 0.00 0 -ATOM 167 H 1 1 -5.955 -1.713 3.479 0.00 0.00 0 -ATOM 168 H 1 1 -4.881 -1.872 4.597 0.00 0.00 0 -ATOM 169 O 1 1 -1.382 -6.676 1.743 0.00 0.00 0 -ATOM 170 H 1 1 -0.500 -6.242 1.886 0.00 0.00 0 -ATOM 171 H 1 1 -1.153 -7.633 1.782 0.00 0.00 0 -ATOM 172 O 1 1 1.015 -5.471 2.035 0.00 0.00 0 -ATOM 173 H 1 1 1.215 -5.577 3.001 0.00 0.00 0 -ATOM 174 H 1 1 1.881 -5.852 1.743 0.00 0.00 0 -ATOM 175 O 1 1 -1.306 -6.101 5.122 0.00 0.00 0 -ATOM 176 H 1 1 -2.229 -5.822 4.833 0.00 0.00 0 -ATOM 177 H 1 1 -1.292 -7.088 4.967 0.00 0.00 0 -ATOM 178 O 1 1 1.098 -5.307 4.568 0.00 0.00 0 -ATOM 179 H 1 1 0.197 -5.631 4.738 0.00 0.00 0 -ATOM 180 H 1 1 0.995 -4.327 4.796 0.00 0.00 0 -ATOM 181 O 1 1 0.891 -2.693 1.318 0.00 0.00 0 -ATOM 182 H 1 1 1.168 -2.743 0.357 0.00 0.00 0 -ATOM 183 H 1 1 1.069 -3.593 1.458 0.00 0.00 0 -ATOM 184 O 1 1 -1.262 -1.570 2.192 0.00 0.00 0 -ATOM 185 H 1 1 -0.515 -1.995 1.687 0.00 0.00 0 -ATOM 186 H 1 1 -1.253 -0.693 1.744 0.00 0.00 0 -ATOM 187 O 1 1 0.897 -2.748 5.231 0.00 0.00 0 -ATOM 188 H 1 1 0.095 -2.104 5.015 0.00 0.00 0 -ATOM 189 H 1 1 1.690 -2.238 4.929 0.00 0.00 0 -ATOM 190 O 1 1 -1.032 -1.137 4.659 0.00 0.00 0 -ATOM 191 H 1 1 -1.095 -1.202 3.568 0.00 0.00 0 -ATOM 192 H 1 1 -1.231 -0.219 4.696 0.00 0.00 0 -ATOM 193 O 1 1 3.341 -6.701 1.425 0.00 0.00 0 -ATOM 194 H 1 1 4.187 -6.359 1.684 0.00 0.00 0 -ATOM 195 H 1 1 3.432 -7.616 1.606 0.00 0.00 0 -ATOM 196 O 1 1 5.781 -5.552 1.958 0.00 0.00 0 -ATOM 197 H 1 1 5.972 -5.335 2.899 0.00 0.00 0 -ATOM 198 H 1 1 5.681 -4.578 1.729 0.00 0.00 0 -ATOM 199 O 1 1 3.482 -6.442 5.186 0.00 0.00 0 -ATOM 200 H 1 1 2.605 -6.165 4.872 0.00 0.00 0 -ATOM 201 H 1 1 3.438 -7.421 5.020 0.00 0.00 0 -ATOM 202 O 1 1 5.762 -4.941 4.633 0.00 0.00 0 -ATOM 203 H 1 1 4.899 -5.355 4.788 0.00 0.00 0 -ATOM 204 H 1 1 5.639 -3.960 4.845 0.00 0.00 0 -ATOM 205 O 1 1 5.599 -2.975 1.414 0.00 0.00 0 -ATOM 206 H 1 1 6.401 -2.225 1.600 0.00 0.00 0 -ATOM 207 H 1 1 4.831 -2.436 1.676 0.00 0.00 0 -ATOM 208 O 1 1 3.125 -1.247 2.116 0.00 0.00 0 -ATOM 209 H 1 1 2.349 -1.699 1.768 0.00 0.00 0 -ATOM 210 H 1 1 2.829 -1.331 3.080 0.00 0.00 0 -ATOM 211 O 1 1 5.336 -2.392 4.946 0.00 0.00 0 -ATOM 212 H 1 1 5.423 -2.496 5.876 0.00 0.00 0 -ATOM 213 H 1 1 6.268 -2.072 4.764 0.00 0.00 0 -ATOM 214 O 1 1 2.854 -1.212 4.686 0.00 0.00 0 -ATOM 215 H 1 1 3.802 -1.408 4.864 0.00 0.00 0 -ATOM 216 H 1 1 2.885 -0.217 4.757 0.00 0.00 0 -ATOM 217 O 1 1 -5.581 1.176 1.351 0.00 0.00 0 -ATOM 218 H 1 1 -5.730 1.310 0.360 0.00 0.00 0 -ATOM 219 H 1 1 -6.402 1.494 1.700 0.00 0.00 0 -ATOM 220 O 1 1 -3.328 2.379 2.034 0.00 0.00 0 -ATOM 221 H 1 1 -4.083 1.859 1.694 0.00 0.00 0 -ATOM 222 H 1 1 -2.601 1.784 1.727 0.00 0.00 0 -ATOM 223 O 1 1 -5.575 1.161 5.054 0.00 0.00 0 -ATOM 224 H 1 1 -5.805 0.281 4.675 0.00 0.00 0 -ATOM 225 H 1 1 -6.383 1.657 5.000 0.00 0.00 0 -ATOM 226 O 1 1 -3.629 2.842 4.562 0.00 0.00 0 -ATOM 227 H 1 1 -3.512 2.719 3.572 0.00 0.00 0 -ATOM 228 H 1 1 -4.455 2.335 4.648 0.00 0.00 0 -ATOM 229 O 1 1 -3.569 5.033 1.692 0.00 0.00 0 -ATOM 230 H 1 1 -3.345 5.123 0.695 0.00 0.00 0 -ATOM 231 H 1 1 -3.541 4.030 1.737 0.00 0.00 0 -ATOM 232 O 1 1 -5.817 6.258 2.074 0.00 0.00 0 -ATOM 233 H 1 1 -4.932 5.963 1.705 0.00 0.00 0 -ATOM 234 H 1 1 -5.648 6.176 2.985 0.00 0.00 0 -ATOM 235 O 1 1 -3.140 5.330 5.486 0.00 0.00 0 -ATOM 236 H 1 1 -2.981 5.082 6.453 0.00 0.00 0 -ATOM 237 H 1 1 -3.488 4.451 5.140 0.00 0.00 0 -ATOM 238 O 1 1 -5.355 6.533 4.682 0.00 0.00 0 -ATOM 239 H 1 1 -5.000 7.392 4.695 0.00 0.00 0 -ATOM 240 H 1 1 -4.559 6.158 5.049 0.00 0.00 0 -ATOM 241 O 1 1 -1.161 0.831 1.176 0.00 0.00 0 -ATOM 242 H 1 1 -0.972 0.975 0.207 0.00 0.00 0 -ATOM 243 H 1 1 -0.519 1.394 1.610 0.00 0.00 0 -ATOM 244 O 1 1 0.789 2.422 1.794 0.00 0.00 0 -ATOM 245 H 1 1 0.989 2.577 2.819 0.00 0.00 0 -ATOM 246 H 1 1 1.584 1.866 1.616 0.00 0.00 0 -ATOM 247 O 1 1 -1.400 1.529 4.969 0.00 0.00 0 -ATOM 248 H 1 1 -2.201 2.111 4.752 0.00 0.00 0 -ATOM 249 H 1 1 -0.741 2.150 4.567 0.00 0.00 0 -ATOM 250 O 1 1 1.080 2.861 4.346 0.00 0.00 0 -ATOM 251 H 1 1 1.224 3.738 4.791 0.00 0.00 0 -ATOM 252 H 1 1 1.827 2.380 4.776 0.00 0.00 0 -ATOM 253 O 1 1 0.944 4.947 1.136 0.00 0.00 0 -ATOM 254 H 1 1 0.894 4.039 1.541 0.00 0.00 0 -ATOM 255 H 1 1 0.027 5.361 1.364 0.00 0.00 0 -ATOM 256 O 1 1 -1.028 6.244 2.010 0.00 0.00 0 -ATOM 257 H 1 1 -1.926 5.865 1.982 0.00 0.00 0 -ATOM 258 H 1 1 -0.874 6.416 3.022 0.00 0.00 0 -ATOM 259 O 1 1 1.329 5.183 5.493 0.00 0.00 0 -ATOM 260 H 1 1 1.462 5.173 6.531 0.00 0.00 0 -ATOM 261 H 1 1 2.050 5.774 5.063 0.00 0.00 0 -ATOM 262 O 1 1 -0.947 6.639 4.579 0.00 0.00 0 -ATOM 263 H 1 1 -1.797 6.135 4.841 0.00 0.00 0 -ATOM 264 H 1 1 -0.251 5.967 4.750 0.00 0.00 0 -ATOM 265 O 1 1 3.383 1.265 1.425 0.00 0.00 0 -ATOM 266 H 1 1 3.518 1.120 0.444 0.00 0.00 0 -ATOM 267 H 1 1 3.355 0.335 1.778 0.00 0.00 0 -ATOM 268 O 1 1 5.763 2.359 2.083 0.00 0.00 0 -ATOM 269 H 1 1 4.933 1.951 1.687 0.00 0.00 0 -ATOM 270 H 1 1 5.593 3.221 1.651 0.00 0.00 0 -ATOM 271 O 1 1 3.463 1.359 5.188 0.00 0.00 0 -ATOM 272 H 1 1 3.590 1.593 6.162 0.00 0.00 0 -ATOM 273 H 1 1 4.330 1.794 4.902 0.00 0.00 0 -ATOM 274 O 1 1 5.815 2.900 4.792 0.00 0.00 0 -ATOM 275 H 1 1 5.795 2.798 3.834 0.00 0.00 0 -ATOM 276 H 1 1 5.641 3.878 4.822 0.00 0.00 0 -ATOM 277 O 1 1 5.638 4.899 1.202 0.00 0.00 0 -ATOM 278 H 1 1 5.792 5.075 0.264 0.00 0.00 0 -ATOM 279 H 1 1 6.422 5.299 1.610 0.00 0.00 0 -ATOM 280 O 1 1 3.386 6.367 1.734 0.00 0.00 0 -ATOM 281 H 1 1 2.634 5.866 1.500 0.00 0.00 0 -ATOM 282 H 1 1 4.177 5.698 1.737 0.00 0.00 0 -ATOM 283 O 1 1 5.589 5.649 4.991 0.00 0.00 0 -ATOM 284 H 1 1 5.519 5.775 5.981 0.00 0.00 0 -ATOM 285 H 1 1 6.487 5.985 4.839 0.00 0.00 0 -ATOM 286 O 1 1 3.334 6.720 4.342 0.00 0.00 0 -ATOM 287 H 1 1 3.295 6.554 3.430 0.00 0.00 0 -ATOM 288 H 1 1 4.170 6.295 4.383 0.00 0.00 0 -END -TITLE Step: 510 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.083 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.365 -6.648 -5.322 0.00 0.00 0 -ATOM 2 H 1 1 -4.609 -6.001 -5.088 0.00 0.00 0 -ATOM 3 H 1 1 -6.117 -6.088 -5.074 0.00 0.00 0 -ATOM 4 O 1 1 -3.206 -4.960 -4.720 0.00 0.00 0 -ATOM 5 H 1 1 -3.048 -5.022 -3.716 0.00 0.00 0 -ATOM 6 H 1 1 -3.138 -4.001 -4.852 0.00 0.00 0 -ATOM 7 O 1 1 -5.275 -6.168 -1.470 0.00 0.00 0 -ATOM 8 H 1 1 -6.085 -5.768 -1.663 0.00 0.00 0 -ATOM 9 H 1 1 -5.440 -6.421 -0.518 0.00 0.00 0 -ATOM 10 O 1 1 -2.919 -4.977 -2.119 0.00 0.00 0 -ATOM 11 H 1 1 -3.731 -5.336 -1.708 0.00 0.00 0 -ATOM 12 H 1 1 -3.011 -4.085 -1.752 0.00 0.00 0 -ATOM 13 O 1 1 -3.574 -2.289 -5.048 0.00 0.00 0 -ATOM 14 H 1 1 -2.712 -1.878 -4.968 0.00 0.00 0 -ATOM 15 H 1 1 -3.608 -2.347 -6.059 0.00 0.00 0 -ATOM 16 O 1 1 -5.965 -1.147 -4.720 0.00 0.00 0 -ATOM 17 H 1 1 -5.066 -1.613 -4.818 0.00 0.00 0 -ATOM 18 H 1 1 -5.920 -1.061 -3.685 0.00 0.00 0 -ATOM 19 O 1 1 -3.463 -2.345 -1.411 0.00 0.00 0 -ATOM 20 H 1 1 -2.583 -1.871 -1.584 0.00 0.00 0 -ATOM 21 H 1 1 -3.364 -2.314 -0.424 0.00 0.00 0 -ATOM 22 O 1 1 -5.649 -1.035 -2.174 0.00 0.00 0 -ATOM 23 H 1 1 -4.894 -1.584 -1.905 0.00 0.00 0 -ATOM 24 H 1 1 -6.305 -1.643 -1.643 0.00 0.00 0 -ATOM 25 O 1 1 -1.377 -6.674 -5.296 0.00 0.00 0 -ATOM 26 H 1 1 -2.072 -6.029 -4.969 0.00 0.00 0 -ATOM 27 H 1 1 -1.241 -6.262 -6.174 0.00 0.00 0 -ATOM 28 O 1 1 0.861 -5.230 -4.649 0.00 0.00 0 -ATOM 29 H 1 1 0.023 -5.690 -4.772 0.00 0.00 0 -ATOM 30 H 1 1 0.837 -5.282 -3.690 0.00 0.00 0 -ATOM 31 O 1 1 -1.137 -6.777 -0.991 0.00 0.00 0 -ATOM 32 H 1 1 -1.693 -6.050 -1.418 0.00 0.00 0 -ATOM 33 H 1 1 -1.356 -6.642 -0.043 0.00 0.00 0 -ATOM 34 O 1 1 1.139 -5.291 -1.997 0.00 0.00 0 -ATOM 35 H 1 1 0.462 -5.913 -1.593 0.00 0.00 0 -ATOM 36 H 1 1 1.963 -5.696 -1.541 0.00 0.00 0 -ATOM 37 O 1 1 0.996 -2.557 -5.238 0.00 0.00 0 -ATOM 38 H 1 1 0.991 -3.529 -5.182 0.00 0.00 0 -ATOM 39 H 1 1 0.964 -2.484 -6.225 0.00 0.00 0 -ATOM 40 O 1 1 -1.047 -1.142 -4.551 0.00 0.00 0 -ATOM 41 H 1 1 -0.181 -1.643 -4.815 0.00 0.00 0 -ATOM 42 H 1 1 -0.900 -1.332 -3.633 0.00 0.00 0 -ATOM 43 O 1 1 1.290 -2.616 -1.328 0.00 0.00 0 -ATOM 44 H 1 1 1.345 -3.491 -1.818 0.00 0.00 0 -ATOM 45 H 1 1 2.182 -2.202 -1.531 0.00 0.00 0 -ATOM 46 O 1 1 -1.122 -1.529 -1.830 0.00 0.00 0 -ATOM 47 H 1 1 -0.325 -1.927 -1.538 0.00 0.00 0 -ATOM 48 H 1 1 -0.873 -0.617 -1.625 0.00 0.00 0 -ATOM 49 O 1 1 3.436 -6.116 -5.283 0.00 0.00 0 -ATOM 50 H 1 1 2.521 -5.806 -5.111 0.00 0.00 0 -ATOM 51 H 1 1 3.456 -6.277 -6.209 0.00 0.00 0 -ATOM 52 O 1 1 5.845 -5.480 -4.693 0.00 0.00 0 -ATOM 53 H 1 1 4.991 -5.823 -4.950 0.00 0.00 0 -ATOM 54 H 1 1 5.782 -4.561 -5.088 0.00 0.00 0 -ATOM 55 O 1 1 3.503 -6.740 -1.123 0.00 0.00 0 -ATOM 56 H 1 1 3.436 -7.675 -1.419 0.00 0.00 0 -ATOM 57 H 1 1 3.432 -6.833 -0.159 0.00 0.00 0 -ATOM 58 O 1 1 5.719 -5.353 -1.917 0.00 0.00 0 -ATOM 59 H 1 1 5.525 -5.442 -2.857 0.00 0.00 0 -ATOM 60 H 1 1 4.911 -5.818 -1.560 0.00 0.00 0 -ATOM 61 O 1 1 5.574 -2.583 -5.600 0.00 0.00 0 -ATOM 62 H 1 1 6.428 -1.976 -5.343 0.00 0.00 0 -ATOM 63 H 1 1 4.850 -1.970 -5.194 0.00 0.00 0 -ATOM 64 O 1 1 3.550 -1.165 -4.558 0.00 0.00 0 -ATOM 65 H 1 1 2.621 -1.591 -4.677 0.00 0.00 0 -ATOM 66 H 1 1 3.680 -1.488 -3.587 0.00 0.00 0 -ATOM 67 O 1 1 6.071 -2.794 -1.289 0.00 0.00 0 -ATOM 68 H 1 1 5.876 -3.716 -1.624 0.00 0.00 0 -ATOM 69 H 1 1 5.952 -3.002 -0.319 0.00 0.00 0 -ATOM 70 O 1 1 3.704 -1.724 -1.786 0.00 0.00 0 -ATOM 71 H 1 1 4.692 -2.124 -1.528 0.00 0.00 0 -ATOM 72 H 1 1 3.762 -0.724 -1.526 0.00 0.00 0 -ATOM 73 O 1 1 -5.755 1.362 -5.343 0.00 0.00 0 -ATOM 74 H 1 1 -5.906 0.350 -5.028 0.00 0.00 0 -ATOM 75 H 1 1 -5.609 1.152 -6.265 0.00 0.00 0 -ATOM 76 O 1 1 -3.805 2.817 -4.225 0.00 0.00 0 -ATOM 77 H 1 1 -4.673 2.398 -4.588 0.00 0.00 0 -ATOM 78 H 1 1 -3.189 2.187 -4.700 0.00 0.00 0 -ATOM 79 O 1 1 -5.921 1.570 -1.340 0.00 0.00 0 -ATOM 80 H 1 1 -5.965 0.768 -1.874 0.00 0.00 0 -ATOM 81 H 1 1 -6.786 2.014 -1.550 0.00 0.00 0 -ATOM 82 O 1 1 -3.033 2.859 -1.745 0.00 0.00 0 -ATOM 83 H 1 1 -3.457 2.823 -2.687 0.00 0.00 0 -ATOM 84 H 1 1 -3.789 2.368 -1.378 0.00 0.00 0 -ATOM 85 O 1 1 -3.078 5.285 -4.913 0.00 0.00 0 -ATOM 86 H 1 1 -3.335 4.501 -4.414 0.00 0.00 0 -ATOM 87 H 1 1 -3.936 5.826 -4.764 0.00 0.00 0 -ATOM 88 O 1 1 -5.396 6.505 -4.706 0.00 0.00 0 -ATOM 89 H 1 1 -5.405 7.436 -5.176 0.00 0.00 0 -ATOM 90 H 1 1 -5.466 6.709 -3.753 0.00 0.00 0 -ATOM 91 O 1 1 -3.089 5.382 -0.767 0.00 0.00 0 -ATOM 92 H 1 1 -3.033 4.538 -1.225 0.00 0.00 0 -ATOM 93 H 1 1 -2.303 5.742 -1.194 0.00 0.00 0 -ATOM 94 O 1 1 -5.164 6.946 -2.111 0.00 0.00 0 -ATOM 95 H 1 1 -5.006 7.901 -1.945 0.00 0.00 0 -ATOM 96 H 1 1 -4.490 6.389 -1.547 0.00 0.00 0 -ATOM 97 O 1 1 -1.677 1.352 -5.461 0.00 0.00 0 -ATOM 98 H 1 1 -1.559 0.428 -5.230 0.00 0.00 0 -ATOM 99 H 1 1 -1.617 1.340 -6.439 0.00 0.00 0 -ATOM 100 O 1 1 1.135 2.319 -4.725 0.00 0.00 0 -ATOM 101 H 1 1 0.184 2.102 -4.767 0.00 0.00 0 -ATOM 102 H 1 1 1.043 3.302 -4.797 0.00 0.00 0 -ATOM 103 O 1 1 -0.698 1.037 -1.321 0.00 0.00 0 -ATOM 104 H 1 1 -1.427 1.629 -1.708 0.00 0.00 0 -ATOM 105 H 1 1 0.077 1.427 -1.738 0.00 0.00 0 -ATOM 106 O 1 1 1.410 2.320 -2.104 0.00 0.00 0 -ATOM 107 H 1 1 1.354 2.358 -3.123 0.00 0.00 0 -ATOM 108 H 1 1 1.542 3.275 -1.983 0.00 0.00 0 -ATOM 109 O 1 1 1.146 5.067 -4.995 0.00 0.00 0 -ATOM 110 H 1 1 0.361 5.741 -4.847 0.00 0.00 0 -ATOM 111 H 1 1 1.901 5.778 -4.925 0.00 0.00 0 -ATOM 112 O 1 1 -0.846 6.577 -4.352 0.00 0.00 0 -ATOM 113 H 1 1 -1.077 7.522 -4.711 0.00 0.00 0 -ATOM 114 H 1 1 -1.646 6.007 -4.663 0.00 0.00 0 -ATOM 115 O 1 1 1.360 4.956 -1.383 0.00 0.00 0 -ATOM 116 H 1 1 0.508 5.440 -1.487 0.00 0.00 0 -ATOM 117 H 1 1 1.219 4.894 -0.431 0.00 0.00 0 -ATOM 118 O 1 1 -0.868 6.288 -1.714 0.00 0.00 0 -ATOM 119 H 1 1 -1.016 7.176 -1.501 0.00 0.00 0 -ATOM 120 H 1 1 -0.780 6.297 -2.746 0.00 0.00 0 -ATOM 121 O 1 1 3.506 1.538 -5.206 0.00 0.00 0 -ATOM 122 H 1 1 3.336 0.602 -5.041 0.00 0.00 0 -ATOM 123 H 1 1 2.595 1.762 -5.005 0.00 0.00 0 -ATOM 124 O 1 1 5.652 3.029 -4.574 0.00 0.00 0 -ATOM 125 H 1 1 6.329 2.351 -4.680 0.00 0.00 0 -ATOM 126 H 1 1 4.788 2.527 -4.741 0.00 0.00 0 -ATOM 127 O 1 1 3.542 0.866 -1.094 0.00 0.00 0 -ATOM 128 H 1 1 2.712 1.340 -1.401 0.00 0.00 0 -ATOM 129 H 1 1 4.115 1.550 -1.374 0.00 0.00 0 -ATOM 130 O 1 1 5.235 2.990 -1.907 0.00 0.00 0 -ATOM 131 H 1 1 5.412 3.048 -2.885 0.00 0.00 0 -ATOM 132 H 1 1 5.621 3.896 -1.758 0.00 0.00 0 -ATOM 133 O 1 1 5.591 5.517 -5.396 0.00 0.00 0 -ATOM 134 H 1 1 6.479 5.773 -5.064 0.00 0.00 0 -ATOM 135 H 1 1 5.647 4.569 -5.020 0.00 0.00 0 -ATOM 136 O 1 1 3.179 6.599 -4.927 0.00 0.00 0 -ATOM 137 H 1 1 3.357 7.510 -5.256 0.00 0.00 0 -ATOM 138 H 1 1 4.158 6.231 -5.044 0.00 0.00 0 -ATOM 139 O 1 1 5.927 5.413 -1.544 0.00 0.00 0 -ATOM 140 H 1 1 6.610 6.076 -1.530 0.00 0.00 0 -ATOM 141 H 1 1 5.086 5.896 -1.774 0.00 0.00 0 -ATOM 142 O 1 1 3.481 6.505 -1.950 0.00 0.00 0 -ATOM 143 H 1 1 2.727 5.956 -1.651 0.00 0.00 0 -ATOM 144 H 1 1 3.187 6.379 -2.841 0.00 0.00 0 -ATOM 145 O 1 1 -5.769 -6.916 0.978 0.00 0.00 0 -ATOM 146 H 1 1 -6.552 -6.439 1.438 0.00 0.00 0 -ATOM 147 H 1 1 -5.875 -7.851 1.355 0.00 0.00 0 -ATOM 148 O 1 1 -3.464 -5.249 1.661 0.00 0.00 0 -ATOM 149 H 1 1 -4.210 -5.807 1.332 0.00 0.00 0 -ATOM 150 H 1 1 -2.617 -5.805 1.644 0.00 0.00 0 -ATOM 151 O 1 1 -5.628 -6.326 4.935 0.00 0.00 0 -ATOM 152 H 1 1 -5.637 -6.320 5.865 0.00 0.00 0 -ATOM 153 H 1 1 -6.443 -5.805 4.670 0.00 0.00 0 -ATOM 154 O 1 1 -3.586 -4.992 4.358 0.00 0.00 0 -ATOM 155 H 1 1 -3.495 -5.129 3.402 0.00 0.00 0 -ATOM 156 H 1 1 -4.480 -5.565 4.512 0.00 0.00 0 -ATOM 157 O 1 1 -3.680 -2.609 1.376 0.00 0.00 0 -ATOM 158 H 1 1 -3.422 -3.547 1.564 0.00 0.00 0 -ATOM 159 H 1 1 -2.969 -2.358 2.009 0.00 0.00 0 -ATOM 160 O 1 1 -5.897 -1.393 1.854 0.00 0.00 0 -ATOM 161 H 1 1 -4.969 -1.904 1.695 0.00 0.00 0 -ATOM 162 H 1 1 -5.662 -0.430 1.633 0.00 0.00 0 -ATOM 163 O 1 1 -3.381 -2.502 5.361 0.00 0.00 0 -ATOM 164 H 1 1 -3.307 -3.366 4.896 0.00 0.00 0 -ATOM 165 H 1 1 -2.522 -2.128 5.189 0.00 0.00 0 -ATOM 166 O 1 1 -5.852 -1.542 4.466 0.00 0.00 0 -ATOM 167 H 1 1 -5.968 -1.668 3.451 0.00 0.00 0 -ATOM 168 H 1 1 -4.972 -1.781 4.636 0.00 0.00 0 -ATOM 169 O 1 1 -1.390 -6.672 1.726 0.00 0.00 0 -ATOM 170 H 1 1 -0.462 -6.285 1.868 0.00 0.00 0 -ATOM 171 H 1 1 -1.169 -7.611 1.720 0.00 0.00 0 -ATOM 172 O 1 1 1.029 -5.455 2.042 0.00 0.00 0 -ATOM 173 H 1 1 1.194 -5.597 3.004 0.00 0.00 0 -ATOM 174 H 1 1 1.858 -5.814 1.798 0.00 0.00 0 -ATOM 175 O 1 1 -1.300 -6.105 5.136 0.00 0.00 0 -ATOM 176 H 1 1 -2.250 -5.758 4.847 0.00 0.00 0 -ATOM 177 H 1 1 -1.195 -7.103 4.983 0.00 0.00 0 -ATOM 178 O 1 1 1.107 -5.306 4.577 0.00 0.00 0 -ATOM 179 H 1 1 0.186 -5.636 4.749 0.00 0.00 0 -ATOM 180 H 1 1 1.041 -4.296 4.787 0.00 0.00 0 -ATOM 181 O 1 1 0.881 -2.683 1.309 0.00 0.00 0 -ATOM 182 H 1 1 1.170 -2.693 0.433 0.00 0.00 0 -ATOM 183 H 1 1 1.145 -3.562 1.467 0.00 0.00 0 -ATOM 184 O 1 1 -1.269 -1.562 2.210 0.00 0.00 0 -ATOM 185 H 1 1 -0.437 -2.004 1.689 0.00 0.00 0 -ATOM 186 H 1 1 -1.229 -0.686 1.660 0.00 0.00 0 -ATOM 187 O 1 1 0.885 -2.753 5.256 0.00 0.00 0 -ATOM 188 H 1 1 0.181 -2.053 5.028 0.00 0.00 0 -ATOM 189 H 1 1 1.634 -2.198 4.990 0.00 0.00 0 -ATOM 190 O 1 1 -1.018 -1.131 4.671 0.00 0.00 0 -ATOM 191 H 1 1 -1.081 -1.186 3.662 0.00 0.00 0 -ATOM 192 H 1 1 -1.243 -0.133 4.721 0.00 0.00 0 -ATOM 193 O 1 1 3.352 -6.707 1.423 0.00 0.00 0 -ATOM 194 H 1 1 4.188 -6.309 1.670 0.00 0.00 0 -ATOM 195 H 1 1 3.421 -7.685 1.608 0.00 0.00 0 -ATOM 196 O 1 1 5.777 -5.555 1.975 0.00 0.00 0 -ATOM 197 H 1 1 5.933 -5.399 2.933 0.00 0.00 0 -ATOM 198 H 1 1 5.635 -4.630 1.742 0.00 0.00 0 -ATOM 199 O 1 1 3.484 -6.448 5.214 0.00 0.00 0 -ATOM 200 H 1 1 2.555 -6.139 4.904 0.00 0.00 0 -ATOM 201 H 1 1 3.447 -7.393 4.943 0.00 0.00 0 -ATOM 202 O 1 1 5.775 -4.936 4.653 0.00 0.00 0 -ATOM 203 H 1 1 4.928 -5.385 4.773 0.00 0.00 0 -ATOM 204 H 1 1 5.647 -4.003 4.830 0.00 0.00 0 -ATOM 205 O 1 1 5.598 -2.972 1.417 0.00 0.00 0 -ATOM 206 H 1 1 6.320 -2.336 1.639 0.00 0.00 0 -ATOM 207 H 1 1 4.796 -2.459 1.555 0.00 0.00 0 -ATOM 208 O 1 1 3.116 -1.250 2.129 0.00 0.00 0 -ATOM 209 H 1 1 2.388 -1.750 1.801 0.00 0.00 0 -ATOM 210 H 1 1 2.836 -1.312 3.054 0.00 0.00 0 -ATOM 211 O 1 1 5.344 -2.407 4.965 0.00 0.00 0 -ATOM 212 H 1 1 5.472 -2.501 6.022 0.00 0.00 0 -ATOM 213 H 1 1 6.261 -2.053 4.768 0.00 0.00 0 -ATOM 214 O 1 1 2.842 -1.217 4.696 0.00 0.00 0 -ATOM 215 H 1 1 3.759 -1.518 4.814 0.00 0.00 0 -ATOM 216 H 1 1 2.949 -0.254 4.767 0.00 0.00 0 -ATOM 217 O 1 1 -5.574 1.179 1.348 0.00 0.00 0 -ATOM 218 H 1 1 -5.765 1.267 0.375 0.00 0.00 0 -ATOM 219 H 1 1 -6.430 1.570 1.715 0.00 0.00 0 -ATOM 220 O 1 1 -3.327 2.375 2.046 0.00 0.00 0 -ATOM 221 H 1 1 -4.136 1.834 1.732 0.00 0.00 0 -ATOM 222 H 1 1 -2.623 1.788 1.727 0.00 0.00 0 -ATOM 223 O 1 1 -5.578 1.151 5.092 0.00 0.00 0 -ATOM 224 H 1 1 -5.801 0.279 4.677 0.00 0.00 0 -ATOM 225 H 1 1 -6.433 1.663 5.001 0.00 0.00 0 -ATOM 226 O 1 1 -3.617 2.851 4.575 0.00 0.00 0 -ATOM 227 H 1 1 -3.437 2.715 3.649 0.00 0.00 0 -ATOM 228 H 1 1 -4.492 2.256 4.656 0.00 0.00 0 -ATOM 229 O 1 1 -3.569 5.039 1.697 0.00 0.00 0 -ATOM 230 H 1 1 -3.313 5.102 0.684 0.00 0.00 0 -ATOM 231 H 1 1 -3.625 4.056 1.762 0.00 0.00 0 -ATOM 232 O 1 1 -5.805 6.261 2.091 0.00 0.00 0 -ATOM 233 H 1 1 -4.946 6.017 1.672 0.00 0.00 0 -ATOM 234 H 1 1 -5.589 6.214 3.062 0.00 0.00 0 -ATOM 235 O 1 1 -3.142 5.338 5.516 0.00 0.00 0 -ATOM 236 H 1 1 -3.007 5.041 6.453 0.00 0.00 0 -ATOM 237 H 1 1 -3.491 4.471 5.206 0.00 0.00 0 -ATOM 238 O 1 1 -5.363 6.528 4.707 0.00 0.00 0 -ATOM 239 H 1 1 -5.067 7.524 4.714 0.00 0.00 0 -ATOM 240 H 1 1 -4.533 6.078 5.078 0.00 0.00 0 -ATOM 241 O 1 1 -1.153 0.833 1.164 0.00 0.00 0 -ATOM 242 H 1 1 -0.912 0.997 0.217 0.00 0.00 0 -ATOM 243 H 1 1 -0.530 1.355 1.557 0.00 0.00 0 -ATOM 244 O 1 1 0.793 2.425 1.828 0.00 0.00 0 -ATOM 245 H 1 1 0.849 2.573 2.754 0.00 0.00 0 -ATOM 246 H 1 1 1.621 1.821 1.617 0.00 0.00 0 -ATOM 247 O 1 1 -1.420 1.512 5.002 0.00 0.00 0 -ATOM 248 H 1 1 -2.224 2.061 4.805 0.00 0.00 0 -ATOM 249 H 1 1 -0.721 2.071 4.629 0.00 0.00 0 -ATOM 250 O 1 1 1.076 2.856 4.356 0.00 0.00 0 -ATOM 251 H 1 1 1.191 3.747 4.804 0.00 0.00 0 -ATOM 252 H 1 1 1.830 2.394 4.752 0.00 0.00 0 -ATOM 253 O 1 1 0.932 4.953 1.144 0.00 0.00 0 -ATOM 254 H 1 1 0.890 4.085 1.548 0.00 0.00 0 -ATOM 255 H 1 1 0.099 5.327 1.314 0.00 0.00 0 -ATOM 256 O 1 1 -1.028 6.263 2.017 0.00 0.00 0 -ATOM 257 H 1 1 -1.921 5.877 1.975 0.00 0.00 0 -ATOM 258 H 1 1 -0.893 6.459 3.021 0.00 0.00 0 -ATOM 259 O 1 1 1.315 5.172 5.515 0.00 0.00 0 -ATOM 260 H 1 1 1.505 5.167 6.500 0.00 0.00 0 -ATOM 261 H 1 1 2.055 5.733 5.164 0.00 0.00 0 -ATOM 262 O 1 1 -0.933 6.649 4.597 0.00 0.00 0 -ATOM 263 H 1 1 -1.825 6.169 4.824 0.00 0.00 0 -ATOM 264 H 1 1 -0.292 5.857 4.771 0.00 0.00 0 -ATOM 265 O 1 1 3.403 1.279 1.428 0.00 0.00 0 -ATOM 266 H 1 1 3.548 1.086 0.463 0.00 0.00 0 -ATOM 267 H 1 1 3.322 0.319 1.840 0.00 0.00 0 -ATOM 268 O 1 1 5.759 2.367 2.087 0.00 0.00 0 -ATOM 269 H 1 1 4.950 1.911 1.715 0.00 0.00 0 -ATOM 270 H 1 1 5.649 3.228 1.633 0.00 0.00 0 -ATOM 271 O 1 1 3.466 1.383 5.218 0.00 0.00 0 -ATOM 272 H 1 1 3.634 1.495 6.152 0.00 0.00 0 -ATOM 273 H 1 1 4.331 1.785 4.940 0.00 0.00 0 -ATOM 274 O 1 1 5.811 2.900 4.807 0.00 0.00 0 -ATOM 275 H 1 1 5.780 2.810 3.872 0.00 0.00 0 -ATOM 276 H 1 1 5.760 3.901 4.857 0.00 0.00 0 -ATOM 277 O 1 1 5.632 4.878 1.199 0.00 0.00 0 -ATOM 278 H 1 1 5.837 5.085 0.271 0.00 0.00 0 -ATOM 279 H 1 1 6.438 5.309 1.567 0.00 0.00 0 -ATOM 280 O 1 1 3.400 6.351 1.750 0.00 0.00 0 -ATOM 281 H 1 1 2.616 5.761 1.485 0.00 0.00 0 -ATOM 282 H 1 1 4.130 5.672 1.748 0.00 0.00 0 -ATOM 283 O 1 1 5.584 5.663 5.028 0.00 0.00 0 -ATOM 284 H 1 1 5.548 5.771 6.004 0.00 0.00 0 -ATOM 285 H 1 1 6.525 6.026 4.808 0.00 0.00 0 -ATOM 286 O 1 1 3.324 6.716 4.347 0.00 0.00 0 -ATOM 287 H 1 1 3.325 6.574 3.424 0.00 0.00 0 -ATOM 288 H 1 1 4.298 6.305 4.406 0.00 0.00 0 -END -TITLE Step: 520 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.134 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.352 -6.660 -5.357 0.00 0.00 0 -ATOM 2 H 1 1 -4.642 -6.029 -5.068 0.00 0.00 0 -ATOM 3 H 1 1 -6.078 -6.114 -5.121 0.00 0.00 0 -ATOM 4 O 1 1 -3.217 -4.974 -4.730 0.00 0.00 0 -ATOM 5 H 1 1 -3.051 -5.040 -3.692 0.00 0.00 0 -ATOM 6 H 1 1 -3.137 -4.027 -4.925 0.00 0.00 0 -ATOM 7 O 1 1 -5.253 -6.173 -1.476 0.00 0.00 0 -ATOM 8 H 1 1 -6.161 -5.722 -1.639 0.00 0.00 0 -ATOM 9 H 1 1 -5.409 -6.432 -0.473 0.00 0.00 0 -ATOM 10 O 1 1 -2.921 -4.964 -2.132 0.00 0.00 0 -ATOM 11 H 1 1 -3.706 -5.384 -1.755 0.00 0.00 0 -ATOM 12 H 1 1 -3.027 -4.043 -1.739 0.00 0.00 0 -ATOM 13 O 1 1 -3.592 -2.291 -5.067 0.00 0.00 0 -ATOM 14 H 1 1 -2.676 -1.926 -4.935 0.00 0.00 0 -ATOM 15 H 1 1 -3.639 -2.303 -6.110 0.00 0.00 0 -ATOM 16 O 1 1 -5.961 -1.148 -4.717 0.00 0.00 0 -ATOM 17 H 1 1 -5.047 -1.614 -4.844 0.00 0.00 0 -ATOM 18 H 1 1 -5.829 -1.091 -3.773 0.00 0.00 0 -ATOM 19 O 1 1 -3.480 -2.329 -1.421 0.00 0.00 0 -ATOM 20 H 1 1 -2.591 -1.872 -1.600 0.00 0.00 0 -ATOM 21 H 1 1 -3.373 -2.391 -0.462 0.00 0.00 0 -ATOM 22 O 1 1 -5.650 -1.033 -2.174 0.00 0.00 0 -ATOM 23 H 1 1 -4.831 -1.612 -1.931 0.00 0.00 0 -ATOM 24 H 1 1 -6.271 -1.618 -1.720 0.00 0.00 0 -ATOM 25 O 1 1 -1.381 -6.666 -5.322 0.00 0.00 0 -ATOM 26 H 1 1 -2.095 -6.022 -5.007 0.00 0.00 0 -ATOM 27 H 1 1 -1.280 -6.307 -6.213 0.00 0.00 0 -ATOM 28 O 1 1 0.871 -5.251 -4.667 0.00 0.00 0 -ATOM 29 H 1 1 -0.036 -5.684 -4.787 0.00 0.00 0 -ATOM 30 H 1 1 0.865 -5.231 -3.645 0.00 0.00 0 -ATOM 31 O 1 1 -1.142 -6.779 -0.999 0.00 0.00 0 -ATOM 32 H 1 1 -1.696 -6.066 -1.372 0.00 0.00 0 -ATOM 33 H 1 1 -1.302 -6.690 -0.099 0.00 0.00 0 -ATOM 34 O 1 1 1.150 -5.299 -2.001 0.00 0.00 0 -ATOM 35 H 1 1 0.525 -5.867 -1.576 0.00 0.00 0 -ATOM 36 H 1 1 1.887 -5.660 -1.571 0.00 0.00 0 -ATOM 37 O 1 1 0.981 -2.541 -5.257 0.00 0.00 0 -ATOM 38 H 1 1 1.002 -3.484 -5.183 0.00 0.00 0 -ATOM 39 H 1 1 0.992 -2.500 -6.244 0.00 0.00 0 -ATOM 40 O 1 1 -1.053 -1.147 -4.570 0.00 0.00 0 -ATOM 41 H 1 1 -0.180 -1.583 -4.846 0.00 0.00 0 -ATOM 42 H 1 1 -0.997 -1.272 -3.645 0.00 0.00 0 -ATOM 43 O 1 1 1.287 -2.624 -1.327 0.00 0.00 0 -ATOM 44 H 1 1 1.324 -3.445 -1.822 0.00 0.00 0 -ATOM 45 H 1 1 2.159 -2.230 -1.463 0.00 0.00 0 -ATOM 46 O 1 1 -1.137 -1.545 -1.827 0.00 0.00 0 -ATOM 47 H 1 1 -0.284 -1.935 -1.506 0.00 0.00 0 -ATOM 48 H 1 1 -0.865 -0.621 -1.585 0.00 0.00 0 -ATOM 49 O 1 1 3.437 -6.109 -5.301 0.00 0.00 0 -ATOM 50 H 1 1 2.494 -5.757 -5.184 0.00 0.00 0 -ATOM 51 H 1 1 3.445 -6.270 -6.304 0.00 0.00 0 -ATOM 52 O 1 1 5.853 -5.468 -4.720 0.00 0.00 0 -ATOM 53 H 1 1 4.930 -5.860 -5.002 0.00 0.00 0 -ATOM 54 H 1 1 5.721 -4.584 -5.022 0.00 0.00 0 -ATOM 55 O 1 1 3.493 -6.738 -1.122 0.00 0.00 0 -ATOM 56 H 1 1 3.431 -7.740 -1.421 0.00 0.00 0 -ATOM 57 H 1 1 3.475 -6.849 -0.119 0.00 0.00 0 -ATOM 58 O 1 1 5.712 -5.349 -1.927 0.00 0.00 0 -ATOM 59 H 1 1 5.511 -5.454 -2.859 0.00 0.00 0 -ATOM 60 H 1 1 4.951 -5.824 -1.547 0.00 0.00 0 -ATOM 61 O 1 1 5.569 -2.565 -5.638 0.00 0.00 0 -ATOM 62 H 1 1 6.395 -1.984 -5.412 0.00 0.00 0 -ATOM 63 H 1 1 4.860 -1.998 -5.245 0.00 0.00 0 -ATOM 64 O 1 1 3.532 -1.165 -4.589 0.00 0.00 0 -ATOM 65 H 1 1 2.683 -1.513 -4.701 0.00 0.00 0 -ATOM 66 H 1 1 3.714 -1.568 -3.667 0.00 0.00 0 -ATOM 67 O 1 1 6.064 -2.792 -1.290 0.00 0.00 0 -ATOM 68 H 1 1 5.965 -3.728 -1.585 0.00 0.00 0 -ATOM 69 H 1 1 5.954 -2.891 -0.290 0.00 0.00 0 -ATOM 70 O 1 1 3.733 -1.738 -1.791 0.00 0.00 0 -ATOM 71 H 1 1 4.628 -2.119 -1.604 0.00 0.00 0 -ATOM 72 H 1 1 3.788 -0.765 -1.532 0.00 0.00 0 -ATOM 73 O 1 1 -5.750 1.375 -5.351 0.00 0.00 0 -ATOM 74 H 1 1 -5.894 0.433 -5.055 0.00 0.00 0 -ATOM 75 H 1 1 -5.626 1.246 -6.369 0.00 0.00 0 -ATOM 76 O 1 1 -3.808 2.803 -4.240 0.00 0.00 0 -ATOM 77 H 1 1 -4.680 2.409 -4.665 0.00 0.00 0 -ATOM 78 H 1 1 -3.175 2.173 -4.665 0.00 0.00 0 -ATOM 79 O 1 1 -5.932 1.566 -1.333 0.00 0.00 0 -ATOM 80 H 1 1 -5.942 0.788 -1.901 0.00 0.00 0 -ATOM 81 H 1 1 -6.787 2.017 -1.565 0.00 0.00 0 -ATOM 82 O 1 1 -3.030 2.865 -1.750 0.00 0.00 0 -ATOM 83 H 1 1 -3.434 2.842 -2.715 0.00 0.00 0 -ATOM 84 H 1 1 -3.788 2.388 -1.391 0.00 0.00 0 -ATOM 85 O 1 1 -3.069 5.291 -4.944 0.00 0.00 0 -ATOM 86 H 1 1 -3.405 4.525 -4.496 0.00 0.00 0 -ATOM 87 H 1 1 -3.881 5.743 -4.812 0.00 0.00 0 -ATOM 88 O 1 1 -5.408 6.505 -4.717 0.00 0.00 0 -ATOM 89 H 1 1 -5.458 7.307 -5.149 0.00 0.00 0 -ATOM 90 H 1 1 -5.485 6.700 -3.775 0.00 0.00 0 -ATOM 91 O 1 1 -3.076 5.394 -0.760 0.00 0.00 0 -ATOM 92 H 1 1 -3.027 4.538 -1.244 0.00 0.00 0 -ATOM 93 H 1 1 -2.275 5.701 -1.179 0.00 0.00 0 -ATOM 94 O 1 1 -5.163 6.935 -2.131 0.00 0.00 0 -ATOM 95 H 1 1 -5.016 7.865 -1.964 0.00 0.00 0 -ATOM 96 H 1 1 -4.531 6.478 -1.578 0.00 0.00 0 -ATOM 97 O 1 1 -1.662 1.352 -5.489 0.00 0.00 0 -ATOM 98 H 1 1 -1.581 0.450 -5.215 0.00 0.00 0 -ATOM 99 H 1 1 -1.650 1.286 -6.409 0.00 0.00 0 -ATOM 100 O 1 1 1.121 2.326 -4.747 0.00 0.00 0 -ATOM 101 H 1 1 0.162 2.073 -4.778 0.00 0.00 0 -ATOM 102 H 1 1 1.093 3.278 -4.822 0.00 0.00 0 -ATOM 103 O 1 1 -0.702 1.046 -1.329 0.00 0.00 0 -ATOM 104 H 1 1 -1.412 1.604 -1.657 0.00 0.00 0 -ATOM 105 H 1 1 0.086 1.500 -1.759 0.00 0.00 0 -ATOM 106 O 1 1 1.395 2.319 -2.099 0.00 0.00 0 -ATOM 107 H 1 1 1.356 2.479 -3.105 0.00 0.00 0 -ATOM 108 H 1 1 1.563 3.249 -1.905 0.00 0.00 0 -ATOM 109 O 1 1 1.159 5.074 -5.040 0.00 0.00 0 -ATOM 110 H 1 1 0.391 5.763 -4.895 0.00 0.00 0 -ATOM 111 H 1 1 1.939 5.782 -4.962 0.00 0.00 0 -ATOM 112 O 1 1 -0.838 6.581 -4.362 0.00 0.00 0 -ATOM 113 H 1 1 -1.103 7.546 -4.712 0.00 0.00 0 -ATOM 114 H 1 1 -1.629 6.081 -4.737 0.00 0.00 0 -ATOM 115 O 1 1 1.356 4.954 -1.371 0.00 0.00 0 -ATOM 116 H 1 1 0.499 5.415 -1.500 0.00 0.00 0 -ATOM 117 H 1 1 1.242 4.922 -0.409 0.00 0.00 0 -ATOM 118 O 1 1 -0.861 6.283 -1.710 0.00 0.00 0 -ATOM 119 H 1 1 -0.967 7.216 -1.457 0.00 0.00 0 -ATOM 120 H 1 1 -0.779 6.304 -2.674 0.00 0.00 0 -ATOM 121 O 1 1 3.507 1.540 -5.242 0.00 0.00 0 -ATOM 122 H 1 1 3.407 0.611 -5.012 0.00 0.00 0 -ATOM 123 H 1 1 2.536 1.790 -5.009 0.00 0.00 0 -ATOM 124 O 1 1 5.655 3.020 -4.594 0.00 0.00 0 -ATOM 125 H 1 1 6.328 2.330 -4.714 0.00 0.00 0 -ATOM 126 H 1 1 4.789 2.583 -4.757 0.00 0.00 0 -ATOM 127 O 1 1 3.536 0.875 -1.093 0.00 0.00 0 -ATOM 128 H 1 1 2.738 1.297 -1.409 0.00 0.00 0 -ATOM 129 H 1 1 4.052 1.629 -1.386 0.00 0.00 0 -ATOM 130 O 1 1 5.232 2.975 -1.917 0.00 0.00 0 -ATOM 131 H 1 1 5.400 3.049 -2.850 0.00 0.00 0 -ATOM 132 H 1 1 5.575 3.921 -1.793 0.00 0.00 0 -ATOM 133 O 1 1 5.588 5.520 -5.423 0.00 0.00 0 -ATOM 134 H 1 1 6.451 5.785 -4.970 0.00 0.00 0 -ATOM 135 H 1 1 5.651 4.590 -5.093 0.00 0.00 0 -ATOM 136 O 1 1 3.174 6.611 -4.952 0.00 0.00 0 -ATOM 137 H 1 1 3.379 7.487 -5.297 0.00 0.00 0 -ATOM 138 H 1 1 4.134 6.220 -5.066 0.00 0.00 0 -ATOM 139 O 1 1 5.924 5.389 -1.563 0.00 0.00 0 -ATOM 140 H 1 1 6.639 6.056 -1.568 0.00 0.00 0 -ATOM 141 H 1 1 5.017 5.850 -1.795 0.00 0.00 0 -ATOM 142 O 1 1 3.492 6.495 -1.947 0.00 0.00 0 -ATOM 143 H 1 1 2.736 5.944 -1.626 0.00 0.00 0 -ATOM 144 H 1 1 3.122 6.407 -2.862 0.00 0.00 0 -ATOM 145 O 1 1 -5.775 -6.934 0.995 0.00 0.00 0 -ATOM 146 H 1 1 -6.581 -6.492 1.416 0.00 0.00 0 -ATOM 147 H 1 1 -5.876 -7.782 1.355 0.00 0.00 0 -ATOM 148 O 1 1 -3.443 -5.227 1.669 0.00 0.00 0 -ATOM 149 H 1 1 -4.211 -5.723 1.417 0.00 0.00 0 -ATOM 150 H 1 1 -2.603 -5.789 1.685 0.00 0.00 0 -ATOM 151 O 1 1 -5.632 -6.320 4.956 0.00 0.00 0 -ATOM 152 H 1 1 -5.611 -6.309 5.966 0.00 0.00 0 -ATOM 153 H 1 1 -6.363 -5.821 4.673 0.00 0.00 0 -ATOM 154 O 1 1 -3.578 -4.978 4.369 0.00 0.00 0 -ATOM 155 H 1 1 -3.437 -5.094 3.378 0.00 0.00 0 -ATOM 156 H 1 1 -4.429 -5.514 4.541 0.00 0.00 0 -ATOM 157 O 1 1 -3.682 -2.619 1.371 0.00 0.00 0 -ATOM 158 H 1 1 -3.321 -3.525 1.516 0.00 0.00 0 -ATOM 159 H 1 1 -2.996 -2.298 2.030 0.00 0.00 0 -ATOM 160 O 1 1 -5.906 -1.405 1.876 0.00 0.00 0 -ATOM 161 H 1 1 -5.055 -1.896 1.704 0.00 0.00 0 -ATOM 162 H 1 1 -5.656 -0.429 1.684 0.00 0.00 0 -ATOM 163 O 1 1 -3.389 -2.513 5.379 0.00 0.00 0 -ATOM 164 H 1 1 -3.330 -3.378 4.856 0.00 0.00 0 -ATOM 165 H 1 1 -2.513 -2.217 5.237 0.00 0.00 0 -ATOM 166 O 1 1 -5.857 -1.560 4.464 0.00 0.00 0 -ATOM 167 H 1 1 -5.939 -1.594 3.475 0.00 0.00 0 -ATOM 168 H 1 1 -4.961 -1.732 4.707 0.00 0.00 0 -ATOM 169 O 1 1 -1.393 -6.666 1.705 0.00 0.00 0 -ATOM 170 H 1 1 -0.482 -6.322 1.857 0.00 0.00 0 -ATOM 171 H 1 1 -1.180 -7.630 1.683 0.00 0.00 0 -ATOM 172 O 1 1 1.037 -5.440 2.046 0.00 0.00 0 -ATOM 173 H 1 1 1.135 -5.572 3.028 0.00 0.00 0 -ATOM 174 H 1 1 1.918 -5.820 1.812 0.00 0.00 0 -ATOM 175 O 1 1 -1.298 -6.109 5.149 0.00 0.00 0 -ATOM 176 H 1 1 -2.185 -5.747 4.890 0.00 0.00 0 -ATOM 177 H 1 1 -1.156 -7.048 4.992 0.00 0.00 0 -ATOM 178 O 1 1 1.121 -5.302 4.589 0.00 0.00 0 -ATOM 179 H 1 1 0.164 -5.610 4.788 0.00 0.00 0 -ATOM 180 H 1 1 1.058 -4.325 4.787 0.00 0.00 0 -ATOM 181 O 1 1 0.869 -2.670 1.300 0.00 0.00 0 -ATOM 182 H 1 1 1.167 -2.627 0.361 0.00 0.00 0 -ATOM 183 H 1 1 1.191 -3.641 1.520 0.00 0.00 0 -ATOM 184 O 1 1 -1.270 -1.554 2.217 0.00 0.00 0 -ATOM 185 H 1 1 -0.432 -1.999 1.781 0.00 0.00 0 -ATOM 186 H 1 1 -1.221 -0.710 1.634 0.00 0.00 0 -ATOM 187 O 1 1 0.871 -2.756 5.284 0.00 0.00 0 -ATOM 188 H 1 1 0.263 -2.041 5.049 0.00 0.00 0 -ATOM 189 H 1 1 1.625 -2.132 5.049 0.00 0.00 0 -ATOM 190 O 1 1 -1.006 -1.120 4.685 0.00 0.00 0 -ATOM 191 H 1 1 -1.066 -1.206 3.746 0.00 0.00 0 -ATOM 192 H 1 1 -1.228 -0.109 4.769 0.00 0.00 0 -ATOM 193 O 1 1 3.359 -6.714 1.420 0.00 0.00 0 -ATOM 194 H 1 1 4.242 -6.279 1.681 0.00 0.00 0 -ATOM 195 H 1 1 3.431 -7.768 1.614 0.00 0.00 0 -ATOM 196 O 1 1 5.773 -5.559 1.996 0.00 0.00 0 -ATOM 197 H 1 1 5.876 -5.462 2.949 0.00 0.00 0 -ATOM 198 H 1 1 5.594 -4.632 1.726 0.00 0.00 0 -ATOM 199 O 1 1 3.484 -6.452 5.240 0.00 0.00 0 -ATOM 200 H 1 1 2.567 -6.117 4.966 0.00 0.00 0 -ATOM 201 H 1 1 3.449 -7.369 4.855 0.00 0.00 0 -ATOM 202 O 1 1 5.792 -4.938 4.669 0.00 0.00 0 -ATOM 203 H 1 1 4.910 -5.409 4.795 0.00 0.00 0 -ATOM 204 H 1 1 5.603 -3.990 4.825 0.00 0.00 0 -ATOM 205 O 1 1 5.591 -2.968 1.415 0.00 0.00 0 -ATOM 206 H 1 1 6.263 -2.425 1.694 0.00 0.00 0 -ATOM 207 H 1 1 4.775 -2.466 1.476 0.00 0.00 0 -ATOM 208 O 1 1 3.106 -1.253 2.140 0.00 0.00 0 -ATOM 209 H 1 1 2.368 -1.826 1.794 0.00 0.00 0 -ATOM 210 H 1 1 2.866 -1.293 3.075 0.00 0.00 0 -ATOM 211 O 1 1 5.353 -2.423 4.991 0.00 0.00 0 -ATOM 212 H 1 1 5.493 -2.501 6.093 0.00 0.00 0 -ATOM 213 H 1 1 6.249 -2.040 4.778 0.00 0.00 0 -ATOM 214 O 1 1 2.827 -1.219 4.706 0.00 0.00 0 -ATOM 215 H 1 1 3.744 -1.645 4.783 0.00 0.00 0 -ATOM 216 H 1 1 3.033 -0.273 4.805 0.00 0.00 0 -ATOM 217 O 1 1 -5.564 1.183 1.344 0.00 0.00 0 -ATOM 218 H 1 1 -5.788 1.232 0.396 0.00 0.00 0 -ATOM 219 H 1 1 -6.440 1.651 1.715 0.00 0.00 0 -ATOM 220 O 1 1 -3.330 2.369 2.055 0.00 0.00 0 -ATOM 221 H 1 1 -4.156 1.838 1.794 0.00 0.00 0 -ATOM 222 H 1 1 -2.637 1.795 1.725 0.00 0.00 0 -ATOM 223 O 1 1 -5.585 1.143 5.126 0.00 0.00 0 -ATOM 224 H 1 1 -5.784 0.297 4.720 0.00 0.00 0 -ATOM 225 H 1 1 -6.453 1.657 5.018 0.00 0.00 0 -ATOM 226 O 1 1 -3.611 2.859 4.593 0.00 0.00 0 -ATOM 227 H 1 1 -3.374 2.701 3.655 0.00 0.00 0 -ATOM 228 H 1 1 -4.430 2.220 4.689 0.00 0.00 0 -ATOM 229 O 1 1 -3.568 5.042 1.699 0.00 0.00 0 -ATOM 230 H 1 1 -3.307 5.103 0.730 0.00 0.00 0 -ATOM 231 H 1 1 -3.679 4.096 1.807 0.00 0.00 0 -ATOM 232 O 1 1 -5.795 6.266 2.103 0.00 0.00 0 -ATOM 233 H 1 1 -4.936 6.037 1.704 0.00 0.00 0 -ATOM 234 H 1 1 -5.513 6.259 3.122 0.00 0.00 0 -ATOM 235 O 1 1 -3.146 5.345 5.542 0.00 0.00 0 -ATOM 236 H 1 1 -3.045 5.061 6.460 0.00 0.00 0 -ATOM 237 H 1 1 -3.467 4.474 5.253 0.00 0.00 0 -ATOM 238 O 1 1 -5.369 6.527 4.730 0.00 0.00 0 -ATOM 239 H 1 1 -5.207 7.535 4.765 0.00 0.00 0 -ATOM 240 H 1 1 -4.528 6.025 5.090 0.00 0.00 0 -ATOM 241 O 1 1 -1.156 0.826 1.149 0.00 0.00 0 -ATOM 242 H 1 1 -0.862 1.011 0.203 0.00 0.00 0 -ATOM 243 H 1 1 -0.407 1.451 1.552 0.00 0.00 0 -ATOM 244 O 1 1 0.806 2.422 1.855 0.00 0.00 0 -ATOM 245 H 1 1 0.751 2.573 2.807 0.00 0.00 0 -ATOM 246 H 1 1 1.590 1.879 1.657 0.00 0.00 0 -ATOM 247 O 1 1 -1.438 1.492 5.034 0.00 0.00 0 -ATOM 248 H 1 1 -2.240 2.006 4.880 0.00 0.00 0 -ATOM 249 H 1 1 -0.691 1.993 4.707 0.00 0.00 0 -ATOM 250 O 1 1 1.074 2.850 4.367 0.00 0.00 0 -ATOM 251 H 1 1 1.151 3.736 4.815 0.00 0.00 0 -ATOM 252 H 1 1 1.843 2.415 4.726 0.00 0.00 0 -ATOM 253 O 1 1 0.934 4.958 1.149 0.00 0.00 0 -ATOM 254 H 1 1 0.860 4.079 1.560 0.00 0.00 0 -ATOM 255 H 1 1 0.068 5.372 1.323 0.00 0.00 0 -ATOM 256 O 1 1 -1.029 6.284 2.029 0.00 0.00 0 -ATOM 257 H 1 1 -1.921 5.895 1.982 0.00 0.00 0 -ATOM 258 H 1 1 -0.936 6.503 2.955 0.00 0.00 0 -ATOM 259 O 1 1 1.304 5.160 5.533 0.00 0.00 0 -ATOM 260 H 1 1 1.504 5.149 6.450 0.00 0.00 0 -ATOM 261 H 1 1 2.058 5.693 5.282 0.00 0.00 0 -ATOM 262 O 1 1 -0.922 6.650 4.617 0.00 0.00 0 -ATOM 263 H 1 1 -1.779 6.244 4.830 0.00 0.00 0 -ATOM 264 H 1 1 -0.382 5.855 4.826 0.00 0.00 0 -ATOM 265 O 1 1 3.421 1.287 1.434 0.00 0.00 0 -ATOM 266 H 1 1 3.540 1.040 0.489 0.00 0.00 0 -ATOM 267 H 1 1 3.294 0.367 1.831 0.00 0.00 0 -ATOM 268 O 1 1 5.754 2.377 2.091 0.00 0.00 0 -ATOM 269 H 1 1 4.971 1.899 1.784 0.00 0.00 0 -ATOM 270 H 1 1 5.707 3.249 1.628 0.00 0.00 0 -ATOM 271 O 1 1 3.473 1.406 5.241 0.00 0.00 0 -ATOM 272 H 1 1 3.660 1.402 6.183 0.00 0.00 0 -ATOM 273 H 1 1 4.296 1.774 4.990 0.00 0.00 0 -ATOM 274 O 1 1 5.808 2.901 4.820 0.00 0.00 0 -ATOM 275 H 1 1 5.766 2.818 3.829 0.00 0.00 0 -ATOM 276 H 1 1 5.871 3.876 4.908 0.00 0.00 0 -ATOM 277 O 1 1 5.626 4.854 1.195 0.00 0.00 0 -ATOM 278 H 1 1 5.857 5.084 0.275 0.00 0.00 0 -ATOM 279 H 1 1 6.450 5.332 1.535 0.00 0.00 0 -ATOM 280 O 1 1 3.413 6.329 1.769 0.00 0.00 0 -ATOM 281 H 1 1 2.630 5.711 1.478 0.00 0.00 0 -ATOM 282 H 1 1 4.077 5.671 1.714 0.00 0.00 0 -ATOM 283 O 1 1 5.585 5.681 5.060 0.00 0.00 0 -ATOM 284 H 1 1 5.600 5.746 6.047 0.00 0.00 0 -ATOM 285 H 1 1 6.512 6.041 4.821 0.00 0.00 0 -ATOM 286 O 1 1 3.322 6.708 4.356 0.00 0.00 0 -ATOM 287 H 1 1 3.311 6.590 3.304 0.00 0.00 0 -ATOM 288 H 1 1 4.337 6.331 4.499 0.00 0.00 0 -END -TITLE Step: 530 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.181 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.333 -6.667 -5.391 0.00 0.00 0 -ATOM 2 H 1 1 -4.666 -6.084 -5.061 0.00 0.00 0 -ATOM 3 H 1 1 -6.130 -6.115 -5.120 0.00 0.00 0 -ATOM 4 O 1 1 -3.227 -4.990 -4.735 0.00 0.00 0 -ATOM 5 H 1 1 -3.079 -5.017 -3.735 0.00 0.00 0 -ATOM 6 H 1 1 -3.169 -4.030 -4.972 0.00 0.00 0 -ATOM 7 O 1 1 -5.237 -6.175 -1.476 0.00 0.00 0 -ATOM 8 H 1 1 -6.175 -5.730 -1.612 0.00 0.00 0 -ATOM 9 H 1 1 -5.373 -6.434 -0.509 0.00 0.00 0 -ATOM 10 O 1 1 -2.920 -4.950 -2.144 0.00 0.00 0 -ATOM 11 H 1 1 -3.732 -5.439 -1.798 0.00 0.00 0 -ATOM 12 H 1 1 -3.055 -4.039 -1.773 0.00 0.00 0 -ATOM 13 O 1 1 -3.608 -2.290 -5.094 0.00 0.00 0 -ATOM 14 H 1 1 -2.669 -1.969 -4.908 0.00 0.00 0 -ATOM 15 H 1 1 -3.643 -2.267 -6.076 0.00 0.00 0 -ATOM 16 O 1 1 -5.948 -1.151 -4.721 0.00 0.00 0 -ATOM 17 H 1 1 -5.082 -1.590 -4.869 0.00 0.00 0 -ATOM 18 H 1 1 -5.750 -1.124 -3.770 0.00 0.00 0 -ATOM 19 O 1 1 -3.494 -2.313 -1.425 0.00 0.00 0 -ATOM 20 H 1 1 -2.601 -1.906 -1.629 0.00 0.00 0 -ATOM 21 H 1 1 -3.406 -2.465 -0.480 0.00 0.00 0 -ATOM 22 O 1 1 -5.646 -1.030 -2.170 0.00 0.00 0 -ATOM 23 H 1 1 -4.787 -1.595 -1.974 0.00 0.00 0 -ATOM 24 H 1 1 -6.282 -1.611 -1.790 0.00 0.00 0 -ATOM 25 O 1 1 -1.383 -6.653 -5.342 0.00 0.00 0 -ATOM 26 H 1 1 -2.129 -6.055 -5.066 0.00 0.00 0 -ATOM 27 H 1 1 -1.313 -6.363 -6.276 0.00 0.00 0 -ATOM 28 O 1 1 0.879 -5.277 -4.681 0.00 0.00 0 -ATOM 29 H 1 1 -0.013 -5.675 -4.815 0.00 0.00 0 -ATOM 30 H 1 1 0.927 -5.191 -3.670 0.00 0.00 0 -ATOM 31 O 1 1 -1.143 -6.780 -1.014 0.00 0.00 0 -ATOM 32 H 1 1 -1.710 -6.091 -1.342 0.00 0.00 0 -ATOM 33 H 1 1 -1.272 -6.713 -0.040 0.00 0.00 0 -ATOM 34 O 1 1 1.157 -5.303 -2.009 0.00 0.00 0 -ATOM 35 H 1 1 0.537 -5.833 -1.539 0.00 0.00 0 -ATOM 36 H 1 1 1.923 -5.662 -1.584 0.00 0.00 0 -ATOM 37 O 1 1 0.967 -2.520 -5.276 0.00 0.00 0 -ATOM 38 H 1 1 1.009 -3.507 -5.158 0.00 0.00 0 -ATOM 39 H 1 1 1.016 -2.542 -6.263 0.00 0.00 0 -ATOM 40 O 1 1 -1.061 -1.153 -4.593 0.00 0.00 0 -ATOM 41 H 1 1 -0.209 -1.527 -4.871 0.00 0.00 0 -ATOM 42 H 1 1 -1.101 -1.234 -3.577 0.00 0.00 0 -ATOM 43 O 1 1 1.281 -2.632 -1.320 0.00 0.00 0 -ATOM 44 H 1 1 1.312 -3.435 -1.838 0.00 0.00 0 -ATOM 45 H 1 1 2.184 -2.267 -1.435 0.00 0.00 0 -ATOM 46 O 1 1 -1.144 -1.558 -1.823 0.00 0.00 0 -ATOM 47 H 1 1 -0.249 -1.973 -1.496 0.00 0.00 0 -ATOM 48 H 1 1 -0.889 -0.624 -1.550 0.00 0.00 0 -ATOM 49 O 1 1 3.435 -6.105 -5.323 0.00 0.00 0 -ATOM 50 H 1 1 2.519 -5.744 -5.242 0.00 0.00 0 -ATOM 51 H 1 1 3.427 -6.241 -6.372 0.00 0.00 0 -ATOM 52 O 1 1 5.857 -5.458 -4.745 0.00 0.00 0 -ATOM 53 H 1 1 4.907 -5.851 -5.019 0.00 0.00 0 -ATOM 54 H 1 1 5.650 -4.555 -4.972 0.00 0.00 0 -ATOM 55 O 1 1 3.482 -6.739 -1.119 0.00 0.00 0 -ATOM 56 H 1 1 3.441 -7.726 -1.407 0.00 0.00 0 -ATOM 57 H 1 1 3.484 -6.848 -0.112 0.00 0.00 0 -ATOM 58 O 1 1 5.706 -5.345 -1.932 0.00 0.00 0 -ATOM 59 H 1 1 5.513 -5.474 -2.893 0.00 0.00 0 -ATOM 60 H 1 1 4.974 -5.845 -1.546 0.00 0.00 0 -ATOM 61 O 1 1 5.567 -2.543 -5.673 0.00 0.00 0 -ATOM 62 H 1 1 6.326 -2.022 -5.448 0.00 0.00 0 -ATOM 63 H 1 1 4.873 -2.037 -5.293 0.00 0.00 0 -ATOM 64 O 1 1 3.522 -1.166 -4.611 0.00 0.00 0 -ATOM 65 H 1 1 2.648 -1.468 -4.756 0.00 0.00 0 -ATOM 66 H 1 1 3.722 -1.590 -3.805 0.00 0.00 0 -ATOM 67 O 1 1 6.056 -2.789 -1.286 0.00 0.00 0 -ATOM 68 H 1 1 6.069 -3.753 -1.532 0.00 0.00 0 -ATOM 69 H 1 1 5.972 -2.795 -0.319 0.00 0.00 0 -ATOM 70 O 1 1 3.757 -1.745 -1.798 0.00 0.00 0 -ATOM 71 H 1 1 4.586 -2.084 -1.687 0.00 0.00 0 -ATOM 72 H 1 1 3.827 -0.848 -1.529 0.00 0.00 0 -ATOM 73 O 1 1 -5.744 1.390 -5.361 0.00 0.00 0 -ATOM 74 H 1 1 -5.875 0.503 -5.117 0.00 0.00 0 -ATOM 75 H 1 1 -5.656 1.343 -6.392 0.00 0.00 0 -ATOM 76 O 1 1 -3.815 2.785 -4.253 0.00 0.00 0 -ATOM 77 H 1 1 -4.608 2.446 -4.707 0.00 0.00 0 -ATOM 78 H 1 1 -3.155 2.201 -4.619 0.00 0.00 0 -ATOM 79 O 1 1 -5.945 1.566 -1.325 0.00 0.00 0 -ATOM 80 H 1 1 -5.913 0.776 -1.914 0.00 0.00 0 -ATOM 81 H 1 1 -6.754 1.999 -1.575 0.00 0.00 0 -ATOM 82 O 1 1 -3.031 2.871 -1.760 0.00 0.00 0 -ATOM 83 H 1 1 -3.346 2.880 -2.695 0.00 0.00 0 -ATOM 84 H 1 1 -3.775 2.406 -1.385 0.00 0.00 0 -ATOM 85 O 1 1 -3.056 5.296 -4.974 0.00 0.00 0 -ATOM 86 H 1 1 -3.465 4.462 -4.571 0.00 0.00 0 -ATOM 87 H 1 1 -3.910 5.733 -4.863 0.00 0.00 0 -ATOM 88 O 1 1 -5.420 6.494 -4.725 0.00 0.00 0 -ATOM 89 H 1 1 -5.508 7.361 -5.153 0.00 0.00 0 -ATOM 90 H 1 1 -5.476 6.721 -3.760 0.00 0.00 0 -ATOM 91 O 1 1 -3.069 5.402 -0.755 0.00 0.00 0 -ATOM 92 H 1 1 -3.036 4.521 -1.241 0.00 0.00 0 -ATOM 93 H 1 1 -2.171 5.713 -1.171 0.00 0.00 0 -ATOM 94 O 1 1 -5.167 6.916 -2.148 0.00 0.00 0 -ATOM 95 H 1 1 -5.022 7.883 -1.966 0.00 0.00 0 -ATOM 96 H 1 1 -4.529 6.566 -1.581 0.00 0.00 0 -ATOM 97 O 1 1 -1.651 1.356 -5.504 0.00 0.00 0 -ATOM 98 H 1 1 -1.582 0.401 -5.186 0.00 0.00 0 -ATOM 99 H 1 1 -1.665 1.221 -6.496 0.00 0.00 0 -ATOM 100 O 1 1 1.103 2.327 -4.766 0.00 0.00 0 -ATOM 101 H 1 1 0.178 2.065 -4.818 0.00 0.00 0 -ATOM 102 H 1 1 1.130 3.330 -4.881 0.00 0.00 0 -ATOM 103 O 1 1 -0.706 1.056 -1.338 0.00 0.00 0 -ATOM 104 H 1 1 -1.421 1.603 -1.610 0.00 0.00 0 -ATOM 105 H 1 1 0.104 1.565 -1.752 0.00 0.00 0 -ATOM 106 O 1 1 1.384 2.319 -2.101 0.00 0.00 0 -ATOM 107 H 1 1 1.366 2.542 -3.023 0.00 0.00 0 -ATOM 108 H 1 1 1.577 3.265 -1.790 0.00 0.00 0 -ATOM 109 O 1 1 1.171 5.085 -5.078 0.00 0.00 0 -ATOM 110 H 1 1 0.455 5.708 -4.919 0.00 0.00 0 -ATOM 111 H 1 1 1.942 5.724 -4.997 0.00 0.00 0 -ATOM 112 O 1 1 -0.833 6.591 -4.376 0.00 0.00 0 -ATOM 113 H 1 1 -1.106 7.486 -4.694 0.00 0.00 0 -ATOM 114 H 1 1 -1.605 6.158 -4.792 0.00 0.00 0 -ATOM 115 O 1 1 1.354 4.952 -1.366 0.00 0.00 0 -ATOM 116 H 1 1 0.461 5.387 -1.529 0.00 0.00 0 -ATOM 117 H 1 1 1.255 4.946 -0.337 0.00 0.00 0 -ATOM 118 O 1 1 -0.852 6.273 -1.704 0.00 0.00 0 -ATOM 119 H 1 1 -0.927 7.295 -1.423 0.00 0.00 0 -ATOM 120 H 1 1 -0.772 6.354 -2.657 0.00 0.00 0 -ATOM 121 O 1 1 3.506 1.544 -5.270 0.00 0.00 0 -ATOM 122 H 1 1 3.499 0.583 -4.976 0.00 0.00 0 -ATOM 123 H 1 1 2.525 1.837 -5.046 0.00 0.00 0 -ATOM 124 O 1 1 5.658 3.014 -4.608 0.00 0.00 0 -ATOM 125 H 1 1 6.324 2.302 -4.777 0.00 0.00 0 -ATOM 126 H 1 1 4.800 2.606 -4.813 0.00 0.00 0 -ATOM 127 O 1 1 3.532 0.884 -1.093 0.00 0.00 0 -ATOM 128 H 1 1 2.692 1.248 -1.420 0.00 0.00 0 -ATOM 129 H 1 1 4.056 1.736 -1.401 0.00 0.00 0 -ATOM 130 O 1 1 5.227 2.958 -1.926 0.00 0.00 0 -ATOM 131 H 1 1 5.381 3.037 -2.881 0.00 0.00 0 -ATOM 132 H 1 1 5.506 3.920 -1.788 0.00 0.00 0 -ATOM 133 O 1 1 5.589 5.523 -5.446 0.00 0.00 0 -ATOM 134 H 1 1 6.380 5.795 -4.932 0.00 0.00 0 -ATOM 135 H 1 1 5.645 4.586 -5.178 0.00 0.00 0 -ATOM 136 O 1 1 3.178 6.622 -4.974 0.00 0.00 0 -ATOM 137 H 1 1 3.382 7.489 -5.313 0.00 0.00 0 -ATOM 138 H 1 1 4.031 6.226 -5.102 0.00 0.00 0 -ATOM 139 O 1 1 5.918 5.368 -1.581 0.00 0.00 0 -ATOM 140 H 1 1 6.638 6.043 -1.636 0.00 0.00 0 -ATOM 141 H 1 1 5.043 5.806 -1.800 0.00 0.00 0 -ATOM 142 O 1 1 3.502 6.482 -1.948 0.00 0.00 0 -ATOM 143 H 1 1 2.751 5.920 -1.582 0.00 0.00 0 -ATOM 144 H 1 1 3.113 6.462 -2.859 0.00 0.00 0 -ATOM 145 O 1 1 -5.779 -6.943 1.007 0.00 0.00 0 -ATOM 146 H 1 1 -6.579 -6.556 1.374 0.00 0.00 0 -ATOM 147 H 1 1 -5.880 -7.818 1.409 0.00 0.00 0 -ATOM 148 O 1 1 -3.423 -5.200 1.678 0.00 0.00 0 -ATOM 149 H 1 1 -4.212 -5.699 1.478 0.00 0.00 0 -ATOM 150 H 1 1 -2.613 -5.814 1.699 0.00 0.00 0 -ATOM 151 O 1 1 -5.626 -6.324 4.979 0.00 0.00 0 -ATOM 152 H 1 1 -5.614 -6.313 6.002 0.00 0.00 0 -ATOM 153 H 1 1 -6.404 -5.766 4.706 0.00 0.00 0 -ATOM 154 O 1 1 -3.569 -4.963 4.373 0.00 0.00 0 -ATOM 155 H 1 1 -3.418 -5.039 3.391 0.00 0.00 0 -ATOM 156 H 1 1 -4.354 -5.458 4.566 0.00 0.00 0 -ATOM 157 O 1 1 -3.675 -2.628 1.372 0.00 0.00 0 -ATOM 158 H 1 1 -3.287 -3.532 1.437 0.00 0.00 0 -ATOM 159 H 1 1 -3.043 -2.215 1.974 0.00 0.00 0 -ATOM 160 O 1 1 -5.916 -1.413 1.897 0.00 0.00 0 -ATOM 161 H 1 1 -5.127 -1.878 1.667 0.00 0.00 0 -ATOM 162 H 1 1 -5.669 -0.489 1.737 0.00 0.00 0 -ATOM 163 O 1 1 -3.399 -2.527 5.394 0.00 0.00 0 -ATOM 164 H 1 1 -3.379 -3.365 4.860 0.00 0.00 0 -ATOM 165 H 1 1 -2.432 -2.257 5.267 0.00 0.00 0 -ATOM 166 O 1 1 -5.866 -1.572 4.461 0.00 0.00 0 -ATOM 167 H 1 1 -5.870 -1.525 3.497 0.00 0.00 0 -ATOM 168 H 1 1 -4.884 -1.717 4.783 0.00 0.00 0 -ATOM 169 O 1 1 -1.396 -6.664 1.683 0.00 0.00 0 -ATOM 170 H 1 1 -0.509 -6.329 1.851 0.00 0.00 0 -ATOM 171 H 1 1 -1.197 -7.643 1.666 0.00 0.00 0 -ATOM 172 O 1 1 1.047 -5.429 2.046 0.00 0.00 0 -ATOM 173 H 1 1 1.069 -5.503 3.050 0.00 0.00 0 -ATOM 174 H 1 1 1.976 -5.837 1.807 0.00 0.00 0 -ATOM 175 O 1 1 -1.292 -6.110 5.165 0.00 0.00 0 -ATOM 176 H 1 1 -2.127 -5.778 4.916 0.00 0.00 0 -ATOM 177 H 1 1 -1.175 -7.027 4.978 0.00 0.00 0 -ATOM 178 O 1 1 1.130 -5.300 4.601 0.00 0.00 0 -ATOM 179 H 1 1 0.185 -5.543 4.849 0.00 0.00 0 -ATOM 180 H 1 1 1.065 -4.365 4.819 0.00 0.00 0 -ATOM 181 O 1 1 0.865 -2.664 1.294 0.00 0.00 0 -ATOM 182 H 1 1 1.124 -2.573 0.265 0.00 0.00 0 -ATOM 183 H 1 1 1.143 -3.630 1.563 0.00 0.00 0 -ATOM 184 O 1 1 -1.267 -1.547 2.217 0.00 0.00 0 -ATOM 185 H 1 1 -0.471 -1.989 1.922 0.00 0.00 0 -ATOM 186 H 1 1 -1.236 -0.755 1.666 0.00 0.00 0 -ATOM 187 O 1 1 0.863 -2.759 5.309 0.00 0.00 0 -ATOM 188 H 1 1 0.252 -2.026 5.057 0.00 0.00 0 -ATOM 189 H 1 1 1.633 -2.091 5.116 0.00 0.00 0 -ATOM 190 O 1 1 -0.997 -1.104 4.710 0.00 0.00 0 -ATOM 191 H 1 1 -1.071 -1.240 3.715 0.00 0.00 0 -ATOM 192 H 1 1 -1.190 -0.170 4.829 0.00 0.00 0 -ATOM 193 O 1 1 3.367 -6.725 1.420 0.00 0.00 0 -ATOM 194 H 1 1 4.255 -6.316 1.681 0.00 0.00 0 -ATOM 195 H 1 1 3.447 -7.748 1.618 0.00 0.00 0 -ATOM 196 O 1 1 5.766 -5.565 2.016 0.00 0.00 0 -ATOM 197 H 1 1 5.824 -5.489 2.982 0.00 0.00 0 -ATOM 198 H 1 1 5.577 -4.607 1.711 0.00 0.00 0 -ATOM 199 O 1 1 3.480 -6.451 5.262 0.00 0.00 0 -ATOM 200 H 1 1 2.614 -6.103 5.043 0.00 0.00 0 -ATOM 201 H 1 1 3.438 -7.348 4.796 0.00 0.00 0 -ATOM 202 O 1 1 5.804 -4.948 4.680 0.00 0.00 0 -ATOM 203 H 1 1 4.930 -5.390 4.843 0.00 0.00 0 -ATOM 204 H 1 1 5.540 -3.958 4.820 0.00 0.00 0 -ATOM 205 O 1 1 5.572 -2.974 1.407 0.00 0.00 0 -ATOM 206 H 1 1 6.327 -2.388 1.802 0.00 0.00 0 -ATOM 207 H 1 1 4.767 -2.431 1.440 0.00 0.00 0 -ATOM 208 O 1 1 3.096 -1.255 2.143 0.00 0.00 0 -ATOM 209 H 1 1 2.361 -1.861 1.807 0.00 0.00 0 -ATOM 210 H 1 1 2.903 -1.279 3.137 0.00 0.00 0 -ATOM 211 O 1 1 5.358 -2.437 5.024 0.00 0.00 0 -ATOM 212 H 1 1 5.485 -2.495 6.050 0.00 0.00 0 -ATOM 213 H 1 1 6.242 -2.042 4.798 0.00 0.00 0 -ATOM 214 O 1 1 2.813 -1.225 4.715 0.00 0.00 0 -ATOM 215 H 1 1 3.695 -1.743 4.773 0.00 0.00 0 -ATOM 216 H 1 1 3.123 -0.272 4.872 0.00 0.00 0 -ATOM 217 O 1 1 -5.558 1.188 1.343 0.00 0.00 0 -ATOM 218 H 1 1 -5.798 1.208 0.390 0.00 0.00 0 -ATOM 219 H 1 1 -6.381 1.694 1.671 0.00 0.00 0 -ATOM 220 O 1 1 -3.335 2.361 2.062 0.00 0.00 0 -ATOM 221 H 1 1 -4.152 1.865 1.848 0.00 0.00 0 -ATOM 222 H 1 1 -2.632 1.785 1.709 0.00 0.00 0 -ATOM 223 O 1 1 -5.594 1.139 5.157 0.00 0.00 0 -ATOM 224 H 1 1 -5.778 0.287 4.764 0.00 0.00 0 -ATOM 225 H 1 1 -6.428 1.636 5.039 0.00 0.00 0 -ATOM 226 O 1 1 -3.610 2.863 4.615 0.00 0.00 0 -ATOM 227 H 1 1 -3.346 2.700 3.623 0.00 0.00 0 -ATOM 228 H 1 1 -4.296 2.223 4.725 0.00 0.00 0 -ATOM 229 O 1 1 -3.564 5.051 1.701 0.00 0.00 0 -ATOM 230 H 1 1 -3.322 5.110 0.769 0.00 0.00 0 -ATOM 231 H 1 1 -3.713 4.102 1.853 0.00 0.00 0 -ATOM 232 O 1 1 -5.787 6.272 2.120 0.00 0.00 0 -ATOM 233 H 1 1 -4.907 6.017 1.776 0.00 0.00 0 -ATOM 234 H 1 1 -5.477 6.300 3.071 0.00 0.00 0 -ATOM 235 O 1 1 -3.153 5.349 5.561 0.00 0.00 0 -ATOM 236 H 1 1 -3.069 5.125 6.513 0.00 0.00 0 -ATOM 237 H 1 1 -3.423 4.445 5.268 0.00 0.00 0 -ATOM 238 O 1 1 -5.376 6.527 4.751 0.00 0.00 0 -ATOM 239 H 1 1 -5.363 7.458 4.844 0.00 0.00 0 -ATOM 240 H 1 1 -4.562 6.067 5.094 0.00 0.00 0 -ATOM 241 O 1 1 -1.155 0.824 1.138 0.00 0.00 0 -ATOM 242 H 1 1 -0.845 0.994 0.188 0.00 0.00 0 -ATOM 243 H 1 1 -0.350 1.508 1.503 0.00 0.00 0 -ATOM 244 O 1 1 0.816 2.418 1.873 0.00 0.00 0 -ATOM 245 H 1 1 0.718 2.574 2.946 0.00 0.00 0 -ATOM 246 H 1 1 1.595 1.960 1.734 0.00 0.00 0 -ATOM 247 O 1 1 -1.456 1.465 5.063 0.00 0.00 0 -ATOM 248 H 1 1 -2.264 2.001 4.945 0.00 0.00 0 -ATOM 249 H 1 1 -0.659 1.953 4.775 0.00 0.00 0 -ATOM 250 O 1 1 1.069 2.845 4.377 0.00 0.00 0 -ATOM 251 H 1 1 1.114 3.724 4.835 0.00 0.00 0 -ATOM 252 H 1 1 1.888 2.423 4.717 0.00 0.00 0 -ATOM 253 O 1 1 0.946 4.962 1.150 0.00 0.00 0 -ATOM 254 H 1 1 0.811 4.046 1.560 0.00 0.00 0 -ATOM 255 H 1 1 0.011 5.459 1.377 0.00 0.00 0 -ATOM 256 O 1 1 -1.033 6.307 2.034 0.00 0.00 0 -ATOM 257 H 1 1 -1.932 5.911 1.999 0.00 0.00 0 -ATOM 258 H 1 1 -0.989 6.553 2.958 0.00 0.00 0 -ATOM 259 O 1 1 1.292 5.148 5.544 0.00 0.00 0 -ATOM 260 H 1 1 1.460 5.113 6.502 0.00 0.00 0 -ATOM 261 H 1 1 2.084 5.682 5.347 0.00 0.00 0 -ATOM 262 O 1 1 -0.913 6.649 4.633 0.00 0.00 0 -ATOM 263 H 1 1 -1.764 6.322 4.875 0.00 0.00 0 -ATOM 264 H 1 1 -0.448 5.907 4.903 0.00 0.00 0 -ATOM 265 O 1 1 3.437 1.291 1.441 0.00 0.00 0 -ATOM 266 H 1 1 3.512 0.993 0.506 0.00 0.00 0 -ATOM 267 H 1 1 3.298 0.423 1.791 0.00 0.00 0 -ATOM 268 O 1 1 5.755 2.386 2.095 0.00 0.00 0 -ATOM 269 H 1 1 4.935 1.899 1.841 0.00 0.00 0 -ATOM 270 H 1 1 5.729 3.269 1.625 0.00 0.00 0 -ATOM 271 O 1 1 3.477 1.425 5.262 0.00 0.00 0 -ATOM 272 H 1 1 3.659 1.343 6.251 0.00 0.00 0 -ATOM 273 H 1 1 4.322 1.823 5.024 0.00 0.00 0 -ATOM 274 O 1 1 5.806 2.899 4.825 0.00 0.00 0 -ATOM 275 H 1 1 5.746 2.833 3.811 0.00 0.00 0 -ATOM 276 H 1 1 5.962 3.835 4.963 0.00 0.00 0 -ATOM 277 O 1 1 5.629 4.832 1.189 0.00 0.00 0 -ATOM 278 H 1 1 5.836 5.057 0.272 0.00 0.00 0 -ATOM 279 H 1 1 6.416 5.341 1.529 0.00 0.00 0 -ATOM 280 O 1 1 3.417 6.305 1.787 0.00 0.00 0 -ATOM 281 H 1 1 2.693 5.743 1.492 0.00 0.00 0 -ATOM 282 H 1 1 4.112 5.613 1.654 0.00 0.00 0 -ATOM 283 O 1 1 5.590 5.703 5.087 0.00 0.00 0 -ATOM 284 H 1 1 5.663 5.698 6.095 0.00 0.00 0 -ATOM 285 H 1 1 6.454 6.043 4.875 0.00 0.00 0 -ATOM 286 O 1 1 3.327 6.698 4.359 0.00 0.00 0 -ATOM 287 H 1 1 3.295 6.616 3.288 0.00 0.00 0 -ATOM 288 H 1 1 4.241 6.372 4.607 0.00 0.00 0 -END -TITLE Step: 540 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.223 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.321 -6.674 -5.423 0.00 0.00 0 -ATOM 2 H 1 1 -4.610 -6.110 -5.042 0.00 0.00 0 -ATOM 3 H 1 1 -6.173 -6.148 -5.118 0.00 0.00 0 -ATOM 4 O 1 1 -3.238 -5.005 -4.738 0.00 0.00 0 -ATOM 5 H 1 1 -3.107 -4.956 -3.792 0.00 0.00 0 -ATOM 6 H 1 1 -3.237 -4.058 -4.976 0.00 0.00 0 -ATOM 7 O 1 1 -5.226 -6.175 -1.472 0.00 0.00 0 -ATOM 8 H 1 1 -6.105 -5.792 -1.582 0.00 0.00 0 -ATOM 9 H 1 1 -5.349 -6.427 -0.562 0.00 0.00 0 -ATOM 10 O 1 1 -2.921 -4.939 -2.152 0.00 0.00 0 -ATOM 11 H 1 1 -3.755 -5.464 -1.865 0.00 0.00 0 -ATOM 12 H 1 1 -3.089 -4.061 -1.843 0.00 0.00 0 -ATOM 13 O 1 1 -3.616 -2.292 -5.118 0.00 0.00 0 -ATOM 14 H 1 1 -2.711 -2.024 -4.901 0.00 0.00 0 -ATOM 15 H 1 1 -3.634 -2.235 -6.058 0.00 0.00 0 -ATOM 16 O 1 1 -5.936 -1.155 -4.726 0.00 0.00 0 -ATOM 17 H 1 1 -5.103 -1.588 -4.912 0.00 0.00 0 -ATOM 18 H 1 1 -5.702 -1.135 -3.699 0.00 0.00 0 -ATOM 19 O 1 1 -3.508 -2.302 -1.429 0.00 0.00 0 -ATOM 20 H 1 1 -2.597 -1.955 -1.654 0.00 0.00 0 -ATOM 21 H 1 1 -3.447 -2.517 -0.469 0.00 0.00 0 -ATOM 22 O 1 1 -5.634 -1.027 -2.166 0.00 0.00 0 -ATOM 23 H 1 1 -4.795 -1.539 -1.999 0.00 0.00 0 -ATOM 24 H 1 1 -6.351 -1.656 -1.832 0.00 0.00 0 -ATOM 25 O 1 1 -1.385 -6.638 -5.360 0.00 0.00 0 -ATOM 26 H 1 1 -2.177 -6.096 -5.126 0.00 0.00 0 -ATOM 27 H 1 1 -1.346 -6.432 -6.328 0.00 0.00 0 -ATOM 28 O 1 1 0.888 -5.299 -4.694 0.00 0.00 0 -ATOM 29 H 1 1 0.048 -5.689 -4.830 0.00 0.00 0 -ATOM 30 H 1 1 0.985 -5.181 -3.740 0.00 0.00 0 -ATOM 31 O 1 1 -1.142 -6.785 -1.027 0.00 0.00 0 -ATOM 32 H 1 1 -1.766 -6.086 -1.341 0.00 0.00 0 -ATOM 33 H 1 1 -1.254 -6.716 0.003 0.00 0.00 0 -ATOM 34 O 1 1 1.167 -5.304 -2.019 0.00 0.00 0 -ATOM 35 H 1 1 0.503 -5.829 -1.488 0.00 0.00 0 -ATOM 36 H 1 1 2.028 -5.698 -1.592 0.00 0.00 0 -ATOM 37 O 1 1 0.960 -2.502 -5.291 0.00 0.00 0 -ATOM 38 H 1 1 1.004 -3.501 -5.119 0.00 0.00 0 -ATOM 39 H 1 1 1.019 -2.605 -6.281 0.00 0.00 0 -ATOM 40 O 1 1 -1.076 -1.155 -4.607 0.00 0.00 0 -ATOM 41 H 1 1 -0.198 -1.514 -4.871 0.00 0.00 0 -ATOM 42 H 1 1 -1.163 -1.218 -3.593 0.00 0.00 0 -ATOM 43 O 1 1 1.274 -2.633 -1.309 0.00 0.00 0 -ATOM 44 H 1 1 1.298 -3.473 -1.862 0.00 0.00 0 -ATOM 45 H 1 1 2.230 -2.310 -1.445 0.00 0.00 0 -ATOM 46 O 1 1 -1.138 -1.568 -1.817 0.00 0.00 0 -ATOM 47 H 1 1 -0.282 -2.002 -1.543 0.00 0.00 0 -ATOM 48 H 1 1 -0.932 -0.651 -1.534 0.00 0.00 0 -ATOM 49 O 1 1 3.432 -6.101 -5.351 0.00 0.00 0 -ATOM 50 H 1 1 2.551 -5.744 -5.259 0.00 0.00 0 -ATOM 51 H 1 1 3.428 -6.199 -6.344 0.00 0.00 0 -ATOM 52 O 1 1 5.859 -5.452 -4.769 0.00 0.00 0 -ATOM 53 H 1 1 4.962 -5.804 -4.999 0.00 0.00 0 -ATOM 54 H 1 1 5.593 -4.498 -4.936 0.00 0.00 0 -ATOM 55 O 1 1 3.469 -6.744 -1.116 0.00 0.00 0 -ATOM 56 H 1 1 3.462 -7.652 -1.384 0.00 0.00 0 -ATOM 57 H 1 1 3.476 -6.824 -0.145 0.00 0.00 0 -ATOM 58 O 1 1 5.704 -5.341 -1.935 0.00 0.00 0 -ATOM 59 H 1 1 5.551 -5.487 -2.897 0.00 0.00 0 -ATOM 60 H 1 1 4.962 -5.879 -1.554 0.00 0.00 0 -ATOM 61 O 1 1 5.563 -2.527 -5.707 0.00 0.00 0 -ATOM 62 H 1 1 6.323 -2.009 -5.434 0.00 0.00 0 -ATOM 63 H 1 1 4.833 -2.021 -5.306 0.00 0.00 0 -ATOM 64 O 1 1 3.515 -1.166 -4.634 0.00 0.00 0 -ATOM 65 H 1 1 2.537 -1.452 -4.825 0.00 0.00 0 -ATOM 66 H 1 1 3.733 -1.622 -3.845 0.00 0.00 0 -ATOM 67 O 1 1 6.052 -2.785 -1.281 0.00 0.00 0 -ATOM 68 H 1 1 6.139 -3.768 -1.464 0.00 0.00 0 -ATOM 69 H 1 1 5.993 -2.724 -0.334 0.00 0.00 0 -ATOM 70 O 1 1 3.766 -1.753 -1.807 0.00 0.00 0 -ATOM 71 H 1 1 4.720 -2.105 -1.723 0.00 0.00 0 -ATOM 72 H 1 1 3.882 -0.841 -1.499 0.00 0.00 0 -ATOM 73 O 1 1 -5.738 1.413 -5.376 0.00 0.00 0 -ATOM 74 H 1 1 -5.864 0.441 -5.172 0.00 0.00 0 -ATOM 75 H 1 1 -5.688 1.418 -6.320 0.00 0.00 0 -ATOM 76 O 1 1 -3.823 2.769 -4.264 0.00 0.00 0 -ATOM 77 H 1 1 -4.559 2.455 -4.755 0.00 0.00 0 -ATOM 78 H 1 1 -3.104 2.213 -4.609 0.00 0.00 0 -ATOM 79 O 1 1 -5.955 1.564 -1.319 0.00 0.00 0 -ATOM 80 H 1 1 -5.882 0.771 -1.890 0.00 0.00 0 -ATOM 81 H 1 1 -6.750 1.997 -1.605 0.00 0.00 0 -ATOM 82 O 1 1 -3.030 2.877 -1.769 0.00 0.00 0 -ATOM 83 H 1 1 -3.254 2.929 -2.684 0.00 0.00 0 -ATOM 84 H 1 1 -3.770 2.405 -1.379 0.00 0.00 0 -ATOM 85 O 1 1 -3.044 5.296 -5.001 0.00 0.00 0 -ATOM 86 H 1 1 -3.451 4.418 -4.668 0.00 0.00 0 -ATOM 87 H 1 1 -3.975 5.787 -4.920 0.00 0.00 0 -ATOM 88 O 1 1 -5.434 6.475 -4.728 0.00 0.00 0 -ATOM 89 H 1 1 -5.536 7.485 -5.157 0.00 0.00 0 -ATOM 90 H 1 1 -5.447 6.753 -3.754 0.00 0.00 0 -ATOM 91 O 1 1 -3.057 5.406 -0.760 0.00 0.00 0 -ATOM 92 H 1 1 -3.059 4.530 -1.202 0.00 0.00 0 -ATOM 93 H 1 1 -2.115 5.733 -1.124 0.00 0.00 0 -ATOM 94 O 1 1 -5.179 6.902 -2.166 0.00 0.00 0 -ATOM 95 H 1 1 -5.045 7.889 -1.979 0.00 0.00 0 -ATOM 96 H 1 1 -4.448 6.596 -1.528 0.00 0.00 0 -ATOM 97 O 1 1 -1.643 1.355 -5.515 0.00 0.00 0 -ATOM 98 H 1 1 -1.562 0.399 -5.174 0.00 0.00 0 -ATOM 99 H 1 1 -1.661 1.179 -6.550 0.00 0.00 0 -ATOM 100 O 1 1 1.088 2.333 -4.782 0.00 0.00 0 -ATOM 101 H 1 1 0.163 2.075 -4.880 0.00 0.00 0 -ATOM 102 H 1 1 1.123 3.359 -4.964 0.00 0.00 0 -ATOM 103 O 1 1 -0.704 1.064 -1.348 0.00 0.00 0 -ATOM 104 H 1 1 -1.478 1.641 -1.588 0.00 0.00 0 -ATOM 105 H 1 1 0.088 1.597 -1.705 0.00 0.00 0 -ATOM 106 O 1 1 1.376 2.323 -2.099 0.00 0.00 0 -ATOM 107 H 1 1 1.371 2.585 -3.007 0.00 0.00 0 -ATOM 108 H 1 1 1.559 3.241 -1.681 0.00 0.00 0 -ATOM 109 O 1 1 1.187 5.093 -5.112 0.00 0.00 0 -ATOM 110 H 1 1 0.474 5.677 -4.897 0.00 0.00 0 -ATOM 111 H 1 1 1.948 5.673 -5.013 0.00 0.00 0 -ATOM 112 O 1 1 -0.827 6.602 -4.389 0.00 0.00 0 -ATOM 113 H 1 1 -1.093 7.450 -4.681 0.00 0.00 0 -ATOM 114 H 1 1 -1.598 6.196 -4.829 0.00 0.00 0 -ATOM 115 O 1 1 1.353 4.948 -1.360 0.00 0.00 0 -ATOM 116 H 1 1 0.435 5.348 -1.553 0.00 0.00 0 -ATOM 117 H 1 1 1.260 4.967 -0.299 0.00 0.00 0 -ATOM 118 O 1 1 -0.844 6.268 -1.695 0.00 0.00 0 -ATOM 119 H 1 1 -0.880 7.275 -1.432 0.00 0.00 0 -ATOM 120 H 1 1 -0.774 6.428 -2.703 0.00 0.00 0 -ATOM 121 O 1 1 3.502 1.547 -5.294 0.00 0.00 0 -ATOM 122 H 1 1 3.581 0.594 -4.942 0.00 0.00 0 -ATOM 123 H 1 1 2.577 1.851 -5.103 0.00 0.00 0 -ATOM 124 O 1 1 5.661 3.011 -4.618 0.00 0.00 0 -ATOM 125 H 1 1 6.305 2.304 -4.850 0.00 0.00 0 -ATOM 126 H 1 1 4.810 2.582 -4.905 0.00 0.00 0 -ATOM 127 O 1 1 3.533 0.900 -1.097 0.00 0.00 0 -ATOM 128 H 1 1 2.623 1.176 -1.428 0.00 0.00 0 -ATOM 129 H 1 1 4.045 1.748 -1.385 0.00 0.00 0 -ATOM 130 O 1 1 5.223 2.942 -1.937 0.00 0.00 0 -ATOM 131 H 1 1 5.367 3.021 -2.934 0.00 0.00 0 -ATOM 132 H 1 1 5.437 3.887 -1.750 0.00 0.00 0 -ATOM 133 O 1 1 5.588 5.526 -5.465 0.00 0.00 0 -ATOM 134 H 1 1 6.320 5.805 -4.936 0.00 0.00 0 -ATOM 135 H 1 1 5.646 4.547 -5.241 0.00 0.00 0 -ATOM 136 O 1 1 3.182 6.635 -4.989 0.00 0.00 0 -ATOM 137 H 1 1 3.382 7.534 -5.317 0.00 0.00 0 -ATOM 138 H 1 1 3.997 6.195 -5.161 0.00 0.00 0 -ATOM 139 O 1 1 5.912 5.348 -1.594 0.00 0.00 0 -ATOM 140 H 1 1 6.602 6.005 -1.732 0.00 0.00 0 -ATOM 141 H 1 1 5.106 5.796 -1.794 0.00 0.00 0 -ATOM 142 O 1 1 3.503 6.464 -1.952 0.00 0.00 0 -ATOM 143 H 1 1 2.786 5.904 -1.542 0.00 0.00 0 -ATOM 144 H 1 1 3.143 6.526 -2.833 0.00 0.00 0 -ATOM 145 O 1 1 -5.781 -6.953 1.014 0.00 0.00 0 -ATOM 146 H 1 1 -6.608 -6.574 1.356 0.00 0.00 0 -ATOM 147 H 1 1 -5.881 -7.885 1.469 0.00 0.00 0 -ATOM 148 O 1 1 -3.404 -5.166 1.688 0.00 0.00 0 -ATOM 149 H 1 1 -4.214 -5.719 1.515 0.00 0.00 0 -ATOM 150 H 1 1 -2.647 -5.860 1.680 0.00 0.00 0 -ATOM 151 O 1 1 -5.615 -6.329 5.007 0.00 0.00 0 -ATOM 152 H 1 1 -5.625 -6.322 5.946 0.00 0.00 0 -ATOM 153 H 1 1 -6.465 -5.705 4.791 0.00 0.00 0 -ATOM 154 O 1 1 -3.552 -4.941 4.371 0.00 0.00 0 -ATOM 155 H 1 1 -3.449 -4.981 3.422 0.00 0.00 0 -ATOM 156 H 1 1 -4.356 -5.462 4.590 0.00 0.00 0 -ATOM 157 O 1 1 -3.667 -2.634 1.372 0.00 0.00 0 -ATOM 158 H 1 1 -3.303 -3.565 1.363 0.00 0.00 0 -ATOM 159 H 1 1 -3.062 -2.117 1.898 0.00 0.00 0 -ATOM 160 O 1 1 -5.932 -1.421 1.924 0.00 0.00 0 -ATOM 161 H 1 1 -5.120 -1.899 1.572 0.00 0.00 0 -ATOM 162 H 1 1 -5.677 -0.520 1.756 0.00 0.00 0 -ATOM 163 O 1 1 -3.404 -2.536 5.405 0.00 0.00 0 -ATOM 164 H 1 1 -3.447 -3.359 4.903 0.00 0.00 0 -ATOM 165 H 1 1 -2.420 -2.296 5.304 0.00 0.00 0 -ATOM 166 O 1 1 -5.869 -1.582 4.464 0.00 0.00 0 -ATOM 167 H 1 1 -5.775 -1.485 3.477 0.00 0.00 0 -ATOM 168 H 1 1 -4.908 -1.731 4.804 0.00 0.00 0 -ATOM 169 O 1 1 -1.397 -6.665 1.660 0.00 0.00 0 -ATOM 170 H 1 1 -0.495 -6.305 1.852 0.00 0.00 0 -ATOM 171 H 1 1 -1.220 -7.625 1.669 0.00 0.00 0 -ATOM 172 O 1 1 1.063 -5.420 2.043 0.00 0.00 0 -ATOM 173 H 1 1 1.029 -5.420 3.041 0.00 0.00 0 -ATOM 174 H 1 1 1.956 -5.838 1.826 0.00 0.00 0 -ATOM 175 O 1 1 -1.277 -6.110 5.184 0.00 0.00 0 -ATOM 176 H 1 1 -2.174 -5.797 4.896 0.00 0.00 0 -ATOM 177 H 1 1 -1.234 -7.074 4.938 0.00 0.00 0 -ATOM 178 O 1 1 1.138 -5.300 4.610 0.00 0.00 0 -ATOM 179 H 1 1 0.228 -5.479 4.923 0.00 0.00 0 -ATOM 180 H 1 1 1.064 -4.355 4.886 0.00 0.00 0 -ATOM 181 O 1 1 0.871 -2.661 1.283 0.00 0.00 0 -ATOM 182 H 1 1 1.030 -2.577 0.270 0.00 0.00 0 -ATOM 183 H 1 1 1.024 -3.537 1.557 0.00 0.00 0 -ATOM 184 O 1 1 -1.271 -1.544 2.218 0.00 0.00 0 -ATOM 185 H 1 1 -0.443 -2.014 2.013 0.00 0.00 0 -ATOM 186 H 1 1 -1.243 -0.746 1.682 0.00 0.00 0 -ATOM 187 O 1 1 0.862 -2.756 5.330 0.00 0.00 0 -ATOM 188 H 1 1 0.168 -2.033 5.072 0.00 0.00 0 -ATOM 189 H 1 1 1.638 -2.101 5.174 0.00 0.00 0 -ATOM 190 O 1 1 -0.986 -1.092 4.735 0.00 0.00 0 -ATOM 191 H 1 1 -1.089 -1.252 3.690 0.00 0.00 0 -ATOM 192 H 1 1 -1.166 -0.171 4.880 0.00 0.00 0 -ATOM 193 O 1 1 3.379 -6.739 1.422 0.00 0.00 0 -ATOM 194 H 1 1 4.240 -6.398 1.674 0.00 0.00 0 -ATOM 195 H 1 1 3.465 -7.664 1.628 0.00 0.00 0 -ATOM 196 O 1 1 5.755 -5.572 2.034 0.00 0.00 0 -ATOM 197 H 1 1 5.782 -5.467 3.022 0.00 0.00 0 -ATOM 198 H 1 1 5.612 -4.616 1.729 0.00 0.00 0 -ATOM 199 O 1 1 3.478 -6.451 5.281 0.00 0.00 0 -ATOM 200 H 1 1 2.602 -6.072 5.088 0.00 0.00 0 -ATOM 201 H 1 1 3.418 -7.316 4.785 0.00 0.00 0 -ATOM 202 O 1 1 5.810 -4.957 4.684 0.00 0.00 0 -ATOM 203 H 1 1 4.975 -5.362 4.918 0.00 0.00 0 -ATOM 204 H 1 1 5.510 -3.978 4.799 0.00 0.00 0 -ATOM 205 O 1 1 5.552 -2.981 1.398 0.00 0.00 0 -ATOM 206 H 1 1 6.342 -2.375 1.858 0.00 0.00 0 -ATOM 207 H 1 1 4.791 -2.383 1.428 0.00 0.00 0 -ATOM 208 O 1 1 3.084 -1.261 2.146 0.00 0.00 0 -ATOM 209 H 1 1 2.387 -1.842 1.850 0.00 0.00 0 -ATOM 210 H 1 1 2.935 -1.265 3.152 0.00 0.00 0 -ATOM 211 O 1 1 5.357 -2.451 5.055 0.00 0.00 0 -ATOM 212 H 1 1 5.470 -2.489 5.992 0.00 0.00 0 -ATOM 213 H 1 1 6.254 -2.055 4.825 0.00 0.00 0 -ATOM 214 O 1 1 2.805 -1.229 4.725 0.00 0.00 0 -ATOM 215 H 1 1 3.604 -1.784 4.786 0.00 0.00 0 -ATOM 216 H 1 1 3.187 -0.311 4.942 0.00 0.00 0 -ATOM 217 O 1 1 -5.557 1.192 1.344 0.00 0.00 0 -ATOM 218 H 1 1 -5.784 1.193 0.365 0.00 0.00 0 -ATOM 219 H 1 1 -6.288 1.717 1.608 0.00 0.00 0 -ATOM 220 O 1 1 -3.338 2.355 2.072 0.00 0.00 0 -ATOM 221 H 1 1 -4.167 1.874 1.864 0.00 0.00 0 -ATOM 222 H 1 1 -2.643 1.772 1.680 0.00 0.00 0 -ATOM 223 O 1 1 -5.603 1.136 5.186 0.00 0.00 0 -ATOM 224 H 1 1 -5.780 0.245 4.811 0.00 0.00 0 -ATOM 225 H 1 1 -6.406 1.631 5.042 0.00 0.00 0 -ATOM 226 O 1 1 -3.604 2.869 4.632 0.00 0.00 0 -ATOM 227 H 1 1 -3.378 2.718 3.646 0.00 0.00 0 -ATOM 228 H 1 1 -4.232 2.170 4.774 0.00 0.00 0 -ATOM 229 O 1 1 -3.561 5.061 1.709 0.00 0.00 0 -ATOM 230 H 1 1 -3.331 5.113 0.731 0.00 0.00 0 -ATOM 231 H 1 1 -3.718 4.095 1.872 0.00 0.00 0 -ATOM 232 O 1 1 -5.780 6.279 2.135 0.00 0.00 0 -ATOM 233 H 1 1 -4.866 5.956 1.858 0.00 0.00 0 -ATOM 234 H 1 1 -5.486 6.330 3.012 0.00 0.00 0 -ATOM 235 O 1 1 -3.161 5.351 5.577 0.00 0.00 0 -ATOM 236 H 1 1 -3.089 5.229 6.571 0.00 0.00 0 -ATOM 237 H 1 1 -3.353 4.414 5.262 0.00 0.00 0 -ATOM 238 O 1 1 -5.388 6.519 4.766 0.00 0.00 0 -ATOM 239 H 1 1 -5.477 7.458 4.956 0.00 0.00 0 -ATOM 240 H 1 1 -4.575 6.179 5.109 0.00 0.00 0 -ATOM 241 O 1 1 -1.146 0.832 1.132 0.00 0.00 0 -ATOM 242 H 1 1 -0.871 0.937 0.182 0.00 0.00 0 -ATOM 243 H 1 1 -0.415 1.470 1.409 0.00 0.00 0 -ATOM 244 O 1 1 0.814 2.416 1.896 0.00 0.00 0 -ATOM 245 H 1 1 0.766 2.564 2.996 0.00 0.00 0 -ATOM 246 H 1 1 1.741 1.989 1.817 0.00 0.00 0 -ATOM 247 O 1 1 -1.471 1.434 5.089 0.00 0.00 0 -ATOM 248 H 1 1 -2.267 2.052 4.997 0.00 0.00 0 -ATOM 249 H 1 1 -0.655 1.947 4.842 0.00 0.00 0 -ATOM 250 O 1 1 1.062 2.838 4.385 0.00 0.00 0 -ATOM 251 H 1 1 1.068 3.731 4.865 0.00 0.00 0 -ATOM 252 H 1 1 1.924 2.436 4.712 0.00 0.00 0 -ATOM 253 O 1 1 0.953 4.968 1.150 0.00 0.00 0 -ATOM 254 H 1 1 0.775 4.049 1.525 0.00 0.00 0 -ATOM 255 H 1 1 0.067 5.512 1.448 0.00 0.00 0 -ATOM 256 O 1 1 -1.041 6.330 2.032 0.00 0.00 0 -ATOM 257 H 1 1 -1.928 5.930 2.017 0.00 0.00 0 -ATOM 258 H 1 1 -1.032 6.596 3.032 0.00 0.00 0 -ATOM 259 O 1 1 1.281 5.136 5.548 0.00 0.00 0 -ATOM 260 H 1 1 1.367 5.065 6.579 0.00 0.00 0 -ATOM 261 H 1 1 2.096 5.675 5.355 0.00 0.00 0 -ATOM 262 O 1 1 -0.908 6.654 4.642 0.00 0.00 0 -ATOM 263 H 1 1 -1.817 6.375 4.970 0.00 0.00 0 -ATOM 264 H 1 1 -0.413 5.896 5.011 0.00 0.00 0 -ATOM 265 O 1 1 3.450 1.297 1.445 0.00 0.00 0 -ATOM 266 H 1 1 3.477 0.974 0.501 0.00 0.00 0 -ATOM 267 H 1 1 3.302 0.402 1.780 0.00 0.00 0 -ATOM 268 O 1 1 5.760 2.397 2.101 0.00 0.00 0 -ATOM 269 H 1 1 4.874 1.945 1.883 0.00 0.00 0 -ATOM 270 H 1 1 5.692 3.277 1.633 0.00 0.00 0 -ATOM 271 O 1 1 3.482 1.442 5.284 0.00 0.00 0 -ATOM 272 H 1 1 3.626 1.321 6.279 0.00 0.00 0 -ATOM 273 H 1 1 4.365 1.904 5.056 0.00 0.00 0 -ATOM 274 O 1 1 5.804 2.891 4.822 0.00 0.00 0 -ATOM 275 H 1 1 5.730 2.860 3.846 0.00 0.00 0 -ATOM 276 H 1 1 6.021 3.815 5.005 0.00 0.00 0 -ATOM 277 O 1 1 5.636 4.813 1.182 0.00 0.00 0 -ATOM 278 H 1 1 5.793 5.009 0.248 0.00 0.00 0 -ATOM 279 H 1 1 6.361 5.346 1.551 0.00 0.00 0 -ATOM 280 O 1 1 3.422 6.283 1.804 0.00 0.00 0 -ATOM 281 H 1 1 2.692 5.776 1.506 0.00 0.00 0 -ATOM 282 H 1 1 4.157 5.577 1.591 0.00 0.00 0 -ATOM 283 O 1 1 5.593 5.724 5.114 0.00 0.00 0 -ATOM 284 H 1 1 5.712 5.636 6.102 0.00 0.00 0 -ATOM 285 H 1 1 6.459 6.073 4.921 0.00 0.00 0 -ATOM 286 O 1 1 3.329 6.690 4.354 0.00 0.00 0 -ATOM 287 H 1 1 3.311 6.632 3.392 0.00 0.00 0 -ATOM 288 H 1 1 4.143 6.381 4.695 0.00 0.00 0 -END -TITLE Step: 550 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.260 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.313 -6.676 -5.448 0.00 0.00 0 -ATOM 2 H 1 1 -4.547 -6.124 -5.042 0.00 0.00 0 -ATOM 3 H 1 1 -6.152 -6.223 -5.151 0.00 0.00 0 -ATOM 4 O 1 1 -3.252 -5.022 -4.743 0.00 0.00 0 -ATOM 5 H 1 1 -3.125 -4.890 -3.782 0.00 0.00 0 -ATOM 6 H 1 1 -3.328 -4.092 -4.963 0.00 0.00 0 -ATOM 7 O 1 1 -5.211 -6.177 -1.470 0.00 0.00 0 -ATOM 8 H 1 1 -6.069 -5.840 -1.570 0.00 0.00 0 -ATOM 9 H 1 1 -5.337 -6.439 -0.540 0.00 0.00 0 -ATOM 10 O 1 1 -2.925 -4.937 -2.158 0.00 0.00 0 -ATOM 11 H 1 1 -3.744 -5.439 -1.949 0.00 0.00 0 -ATOM 12 H 1 1 -3.151 -4.022 -1.899 0.00 0.00 0 -ATOM 13 O 1 1 -3.620 -2.292 -5.135 0.00 0.00 0 -ATOM 14 H 1 1 -2.735 -2.052 -4.900 0.00 0.00 0 -ATOM 15 H 1 1 -3.603 -2.214 -6.126 0.00 0.00 0 -ATOM 16 O 1 1 -5.926 -1.157 -4.723 0.00 0.00 0 -ATOM 17 H 1 1 -5.080 -1.621 -4.971 0.00 0.00 0 -ATOM 18 H 1 1 -5.716 -1.131 -3.703 0.00 0.00 0 -ATOM 19 O 1 1 -3.524 -2.297 -1.429 0.00 0.00 0 -ATOM 20 H 1 1 -2.572 -2.011 -1.661 0.00 0.00 0 -ATOM 21 H 1 1 -3.488 -2.522 -0.471 0.00 0.00 0 -ATOM 22 O 1 1 -5.627 -1.025 -2.164 0.00 0.00 0 -ATOM 23 H 1 1 -4.804 -1.492 -1.975 0.00 0.00 0 -ATOM 24 H 1 1 -6.370 -1.682 -1.871 0.00 0.00 0 -ATOM 25 O 1 1 -1.389 -6.624 -5.380 0.00 0.00 0 -ATOM 26 H 1 1 -2.234 -6.127 -5.181 0.00 0.00 0 -ATOM 27 H 1 1 -1.380 -6.508 -6.354 0.00 0.00 0 -ATOM 28 O 1 1 0.902 -5.314 -4.708 0.00 0.00 0 -ATOM 29 H 1 1 0.041 -5.766 -4.831 0.00 0.00 0 -ATOM 30 H 1 1 1.026 -5.210 -3.758 0.00 0.00 0 -ATOM 31 O 1 1 -1.141 -6.789 -1.036 0.00 0.00 0 -ATOM 32 H 1 1 -1.798 -6.091 -1.344 0.00 0.00 0 -ATOM 33 H 1 1 -1.235 -6.700 -0.070 0.00 0.00 0 -ATOM 34 O 1 1 1.182 -5.310 -2.022 0.00 0.00 0 -ATOM 35 H 1 1 0.503 -5.795 -1.486 0.00 0.00 0 -ATOM 36 H 1 1 2.046 -5.714 -1.664 0.00 0.00 0 -ATOM 37 O 1 1 0.961 -2.489 -5.304 0.00 0.00 0 -ATOM 38 H 1 1 0.991 -3.426 -5.073 0.00 0.00 0 -ATOM 39 H 1 1 0.992 -2.660 -6.285 0.00 0.00 0 -ATOM 40 O 1 1 -1.096 -1.152 -4.611 0.00 0.00 0 -ATOM 41 H 1 1 -0.177 -1.557 -4.848 0.00 0.00 0 -ATOM 42 H 1 1 -1.178 -1.217 -3.680 0.00 0.00 0 -ATOM 43 O 1 1 1.270 -2.636 -1.299 0.00 0.00 0 -ATOM 44 H 1 1 1.285 -3.480 -1.835 0.00 0.00 0 -ATOM 45 H 1 1 2.229 -2.362 -1.476 0.00 0.00 0 -ATOM 46 O 1 1 -1.131 -1.577 -1.810 0.00 0.00 0 -ATOM 47 H 1 1 -0.321 -2.029 -1.603 0.00 0.00 0 -ATOM 48 H 1 1 -0.974 -0.669 -1.522 0.00 0.00 0 -ATOM 49 O 1 1 3.433 -6.099 -5.380 0.00 0.00 0 -ATOM 50 H 1 1 2.530 -5.741 -5.235 0.00 0.00 0 -ATOM 51 H 1 1 3.454 -6.164 -6.319 0.00 0.00 0 -ATOM 52 O 1 1 5.862 -5.443 -4.789 0.00 0.00 0 -ATOM 53 H 1 1 5.001 -5.775 -4.978 0.00 0.00 0 -ATOM 54 H 1 1 5.578 -4.505 -4.906 0.00 0.00 0 -ATOM 55 O 1 1 3.457 -6.740 -1.116 0.00 0.00 0 -ATOM 56 H 1 1 3.485 -7.654 -1.378 0.00 0.00 0 -ATOM 57 H 1 1 3.456 -6.793 -0.143 0.00 0.00 0 -ATOM 58 O 1 1 5.702 -5.338 -1.937 0.00 0.00 0 -ATOM 59 H 1 1 5.613 -5.504 -2.877 0.00 0.00 0 -ATOM 60 H 1 1 4.952 -5.892 -1.588 0.00 0.00 0 -ATOM 61 O 1 1 5.556 -2.514 -5.738 0.00 0.00 0 -ATOM 62 H 1 1 6.366 -1.964 -5.387 0.00 0.00 0 -ATOM 63 H 1 1 4.796 -1.985 -5.318 0.00 0.00 0 -ATOM 64 O 1 1 3.501 -1.166 -4.661 0.00 0.00 0 -ATOM 65 H 1 1 2.535 -1.420 -4.853 0.00 0.00 0 -ATOM 66 H 1 1 3.707 -1.665 -3.784 0.00 0.00 0 -ATOM 67 O 1 1 6.051 -2.779 -1.278 0.00 0.00 0 -ATOM 68 H 1 1 6.170 -3.753 -1.369 0.00 0.00 0 -ATOM 69 H 1 1 5.998 -2.713 -0.289 0.00 0.00 0 -ATOM 70 O 1 1 3.775 -1.762 -1.815 0.00 0.00 0 -ATOM 71 H 1 1 4.820 -2.127 -1.723 0.00 0.00 0 -ATOM 72 H 1 1 3.928 -0.813 -1.468 0.00 0.00 0 -ATOM 73 O 1 1 -5.737 1.434 -5.384 0.00 0.00 0 -ATOM 74 H 1 1 -5.844 0.382 -5.228 0.00 0.00 0 -ATOM 75 H 1 1 -5.714 1.462 -6.323 0.00 0.00 0 -ATOM 76 O 1 1 -3.824 2.761 -4.272 0.00 0.00 0 -ATOM 77 H 1 1 -4.585 2.394 -4.830 0.00 0.00 0 -ATOM 78 H 1 1 -3.053 2.220 -4.634 0.00 0.00 0 -ATOM 79 O 1 1 -5.960 1.560 -1.311 0.00 0.00 0 -ATOM 80 H 1 1 -5.859 0.760 -1.844 0.00 0.00 0 -ATOM 81 H 1 1 -6.785 2.017 -1.643 0.00 0.00 0 -ATOM 82 O 1 1 -3.025 2.885 -1.768 0.00 0.00 0 -ATOM 83 H 1 1 -3.213 2.969 -2.747 0.00 0.00 0 -ATOM 84 H 1 1 -3.775 2.396 -1.395 0.00 0.00 0 -ATOM 85 O 1 1 -3.044 5.295 -5.027 0.00 0.00 0 -ATOM 86 H 1 1 -3.369 4.419 -4.763 0.00 0.00 0 -ATOM 87 H 1 1 -3.958 5.815 -4.977 0.00 0.00 0 -ATOM 88 O 1 1 -5.447 6.467 -4.732 0.00 0.00 0 -ATOM 89 H 1 1 -5.506 7.483 -5.090 0.00 0.00 0 -ATOM 90 H 1 1 -5.386 6.746 -3.769 0.00 0.00 0 -ATOM 91 O 1 1 -3.043 5.412 -0.767 0.00 0.00 0 -ATOM 92 H 1 1 -3.074 4.543 -1.167 0.00 0.00 0 -ATOM 93 H 1 1 -2.130 5.719 -1.051 0.00 0.00 0 -ATOM 94 O 1 1 -5.187 6.894 -2.176 0.00 0.00 0 -ATOM 95 H 1 1 -5.097 7.849 -2.007 0.00 0.00 0 -ATOM 96 H 1 1 -4.434 6.606 -1.542 0.00 0.00 0 -ATOM 97 O 1 1 -1.638 1.349 -5.526 0.00 0.00 0 -ATOM 98 H 1 1 -1.528 0.461 -5.183 0.00 0.00 0 -ATOM 99 H 1 1 -1.639 1.177 -6.498 0.00 0.00 0 -ATOM 100 O 1 1 1.074 2.348 -4.800 0.00 0.00 0 -ATOM 101 H 1 1 0.138 2.102 -4.962 0.00 0.00 0 -ATOM 102 H 1 1 1.087 3.299 -5.028 0.00 0.00 0 -ATOM 103 O 1 1 -0.706 1.073 -1.360 0.00 0.00 0 -ATOM 104 H 1 1 -1.487 1.673 -1.565 0.00 0.00 0 -ATOM 105 H 1 1 0.055 1.604 -1.641 0.00 0.00 0 -ATOM 106 O 1 1 1.371 2.332 -2.090 0.00 0.00 0 -ATOM 107 H 1 1 1.376 2.612 -3.065 0.00 0.00 0 -ATOM 108 H 1 1 1.507 3.173 -1.611 0.00 0.00 0 -ATOM 109 O 1 1 1.205 5.090 -5.150 0.00 0.00 0 -ATOM 110 H 1 1 0.429 5.715 -4.830 0.00 0.00 0 -ATOM 111 H 1 1 2.000 5.688 -4.998 0.00 0.00 0 -ATOM 112 O 1 1 -0.823 6.607 -4.400 0.00 0.00 0 -ATOM 113 H 1 1 -1.079 7.530 -4.696 0.00 0.00 0 -ATOM 114 H 1 1 -1.611 6.183 -4.829 0.00 0.00 0 -ATOM 115 O 1 1 1.352 4.941 -1.348 0.00 0.00 0 -ATOM 116 H 1 1 0.452 5.313 -1.558 0.00 0.00 0 -ATOM 117 H 1 1 1.257 4.992 -0.335 0.00 0.00 0 -ATOM 118 O 1 1 -0.836 6.270 -1.689 0.00 0.00 0 -ATOM 119 H 1 1 -0.838 7.188 -1.464 0.00 0.00 0 -ATOM 120 H 1 1 -0.790 6.492 -2.702 0.00 0.00 0 -ATOM 121 O 1 1 3.504 1.546 -5.314 0.00 0.00 0 -ATOM 122 H 1 1 3.620 0.664 -4.923 0.00 0.00 0 -ATOM 123 H 1 1 2.600 1.840 -5.141 0.00 0.00 0 -ATOM 124 O 1 1 5.661 3.011 -4.626 0.00 0.00 0 -ATOM 125 H 1 1 6.291 2.333 -4.920 0.00 0.00 0 -ATOM 126 H 1 1 4.847 2.547 -4.999 0.00 0.00 0 -ATOM 127 O 1 1 3.532 0.919 -1.103 0.00 0.00 0 -ATOM 128 H 1 1 2.610 1.094 -1.427 0.00 0.00 0 -ATOM 129 H 1 1 4.029 1.681 -1.345 0.00 0.00 0 -ATOM 130 O 1 1 5.218 2.924 -1.953 0.00 0.00 0 -ATOM 131 H 1 1 5.348 2.995 -2.931 0.00 0.00 0 -ATOM 132 H 1 1 5.384 3.863 -1.705 0.00 0.00 0 -ATOM 133 O 1 1 5.583 5.524 -5.484 0.00 0.00 0 -ATOM 134 H 1 1 6.326 5.838 -4.931 0.00 0.00 0 -ATOM 135 H 1 1 5.648 4.530 -5.279 0.00 0.00 0 -ATOM 136 O 1 1 3.183 6.651 -5.000 0.00 0.00 0 -ATOM 137 H 1 1 3.373 7.564 -5.296 0.00 0.00 0 -ATOM 138 H 1 1 4.055 6.141 -5.240 0.00 0.00 0 -ATOM 139 O 1 1 5.909 5.327 -1.601 0.00 0.00 0 -ATOM 140 H 1 1 6.579 5.965 -1.849 0.00 0.00 0 -ATOM 141 H 1 1 5.106 5.850 -1.814 0.00 0.00 0 -ATOM 142 O 1 1 3.503 6.442 -1.952 0.00 0.00 0 -ATOM 143 H 1 1 2.822 5.887 -1.532 0.00 0.00 0 -ATOM 144 H 1 1 3.169 6.588 -2.837 0.00 0.00 0 -ATOM 145 O 1 1 -5.781 -6.970 1.021 0.00 0.00 0 -ATOM 146 H 1 1 -6.640 -6.548 1.359 0.00 0.00 0 -ATOM 147 H 1 1 -5.863 -7.882 1.477 0.00 0.00 0 -ATOM 148 O 1 1 -3.387 -5.133 1.699 0.00 0.00 0 -ATOM 149 H 1 1 -4.168 -5.720 1.536 0.00 0.00 0 -ATOM 150 H 1 1 -2.679 -5.879 1.667 0.00 0.00 0 -ATOM 151 O 1 1 -5.607 -6.330 5.029 0.00 0.00 0 -ATOM 152 H 1 1 -5.635 -6.338 5.966 0.00 0.00 0 -ATOM 153 H 1 1 -6.461 -5.703 4.918 0.00 0.00 0 -ATOM 154 O 1 1 -3.531 -4.917 4.369 0.00 0.00 0 -ATOM 155 H 1 1 -3.497 -4.927 3.395 0.00 0.00 0 -ATOM 156 H 1 1 -4.380 -5.489 4.586 0.00 0.00 0 -ATOM 157 O 1 1 -3.662 -2.633 1.368 0.00 0.00 0 -ATOM 158 H 1 1 -3.355 -3.592 1.345 0.00 0.00 0 -ATOM 159 H 1 1 -3.012 -2.050 1.828 0.00 0.00 0 -ATOM 160 O 1 1 -5.944 -1.436 1.951 0.00 0.00 0 -ATOM 161 H 1 1 -5.127 -1.918 1.475 0.00 0.00 0 -ATOM 162 H 1 1 -5.678 -0.477 1.731 0.00 0.00 0 -ATOM 163 O 1 1 -3.405 -2.538 5.415 0.00 0.00 0 -ATOM 164 H 1 1 -3.507 -3.408 4.941 0.00 0.00 0 -ATOM 165 H 1 1 -2.495 -2.342 5.337 0.00 0.00 0 -ATOM 166 O 1 1 -5.867 -1.587 4.469 0.00 0.00 0 -ATOM 167 H 1 1 -5.687 -1.480 3.470 0.00 0.00 0 -ATOM 168 H 1 1 -5.011 -1.772 4.789 0.00 0.00 0 -ATOM 169 O 1 1 -1.396 -6.666 1.635 0.00 0.00 0 -ATOM 170 H 1 1 -0.482 -6.283 1.847 0.00 0.00 0 -ATOM 171 H 1 1 -1.232 -7.622 1.680 0.00 0.00 0 -ATOM 172 O 1 1 1.079 -5.416 2.035 0.00 0.00 0 -ATOM 173 H 1 1 1.031 -5.343 3.025 0.00 0.00 0 -ATOM 174 H 1 1 1.901 -5.837 1.869 0.00 0.00 0 -ATOM 175 O 1 1 -1.262 -6.116 5.199 0.00 0.00 0 -ATOM 176 H 1 1 -2.210 -5.805 4.870 0.00 0.00 0 -ATOM 177 H 1 1 -1.291 -7.078 4.896 0.00 0.00 0 -ATOM 178 O 1 1 1.146 -5.297 4.620 0.00 0.00 0 -ATOM 179 H 1 1 0.249 -5.453 4.998 0.00 0.00 0 -ATOM 180 H 1 1 1.080 -4.339 4.955 0.00 0.00 0 -ATOM 181 O 1 1 0.877 -2.647 1.271 0.00 0.00 0 -ATOM 182 H 1 1 0.928 -2.640 0.319 0.00 0.00 0 -ATOM 183 H 1 1 0.908 -3.551 1.538 0.00 0.00 0 -ATOM 184 O 1 1 -1.281 -1.546 2.226 0.00 0.00 0 -ATOM 185 H 1 1 -0.382 -2.030 2.043 0.00 0.00 0 -ATOM 186 H 1 1 -1.228 -0.687 1.673 0.00 0.00 0 -ATOM 187 O 1 1 0.864 -2.749 5.352 0.00 0.00 0 -ATOM 188 H 1 1 0.086 -2.093 5.106 0.00 0.00 0 -ATOM 189 H 1 1 1.621 -2.133 5.209 0.00 0.00 0 -ATOM 190 O 1 1 -0.973 -1.090 4.753 0.00 0.00 0 -ATOM 191 H 1 1 -1.121 -1.210 3.764 0.00 0.00 0 -ATOM 192 H 1 1 -1.171 -0.087 4.912 0.00 0.00 0 -ATOM 193 O 1 1 3.387 -6.750 1.423 0.00 0.00 0 -ATOM 194 H 1 1 4.266 -6.465 1.680 0.00 0.00 0 -ATOM 195 H 1 1 3.477 -7.666 1.667 0.00 0.00 0 -ATOM 196 O 1 1 5.742 -5.580 2.053 0.00 0.00 0 -ATOM 197 H 1 1 5.763 -5.419 3.020 0.00 0.00 0 -ATOM 198 H 1 1 5.674 -4.659 1.768 0.00 0.00 0 -ATOM 199 O 1 1 3.480 -6.450 5.296 0.00 0.00 0 -ATOM 200 H 1 1 2.557 -6.044 5.101 0.00 0.00 0 -ATOM 201 H 1 1 3.388 -7.278 4.810 0.00 0.00 0 -ATOM 202 O 1 1 5.815 -4.962 4.687 0.00 0.00 0 -ATOM 203 H 1 1 4.992 -5.372 5.015 0.00 0.00 0 -ATOM 204 H 1 1 5.515 -4.033 4.769 0.00 0.00 0 -ATOM 205 O 1 1 5.535 -2.984 1.392 0.00 0.00 0 -ATOM 206 H 1 1 6.260 -2.424 1.831 0.00 0.00 0 -ATOM 207 H 1 1 4.825 -2.338 1.437 0.00 0.00 0 -ATOM 208 O 1 1 3.077 -1.266 2.153 0.00 0.00 0 -ATOM 209 H 1 1 2.370 -1.830 1.883 0.00 0.00 0 -ATOM 210 H 1 1 2.953 -1.258 3.111 0.00 0.00 0 -ATOM 211 O 1 1 5.353 -2.465 5.071 0.00 0.00 0 -ATOM 212 H 1 1 5.465 -2.491 6.053 0.00 0.00 0 -ATOM 213 H 1 1 6.258 -2.076 4.856 0.00 0.00 0 -ATOM 214 O 1 1 2.799 -1.231 4.735 0.00 0.00 0 -ATOM 215 H 1 1 3.546 -1.808 4.822 0.00 0.00 0 -ATOM 216 H 1 1 3.207 -0.398 4.996 0.00 0.00 0 -ATOM 217 O 1 1 -5.550 1.188 1.338 0.00 0.00 0 -ATOM 218 H 1 1 -5.748 1.193 0.361 0.00 0.00 0 -ATOM 219 H 1 1 -6.282 1.779 1.584 0.00 0.00 0 -ATOM 220 O 1 1 -3.339 2.350 2.084 0.00 0.00 0 -ATOM 221 H 1 1 -4.191 1.865 1.861 0.00 0.00 0 -ATOM 222 H 1 1 -2.671 1.777 1.653 0.00 0.00 0 -ATOM 223 O 1 1 -5.610 1.131 5.214 0.00 0.00 0 -ATOM 224 H 1 1 -5.788 0.228 4.880 0.00 0.00 0 -ATOM 225 H 1 1 -6.421 1.654 5.019 0.00 0.00 0 -ATOM 226 O 1 1 -3.590 2.879 4.641 0.00 0.00 0 -ATOM 227 H 1 1 -3.444 2.751 3.700 0.00 0.00 0 -ATOM 228 H 1 1 -4.226 2.087 4.832 0.00 0.00 0 -ATOM 229 O 1 1 -3.558 5.071 1.719 0.00 0.00 0 -ATOM 230 H 1 1 -3.340 5.119 0.684 0.00 0.00 0 -ATOM 231 H 1 1 -3.680 4.108 1.857 0.00 0.00 0 -ATOM 232 O 1 1 -5.774 6.289 2.140 0.00 0.00 0 -ATOM 233 H 1 1 -4.863 5.877 1.929 0.00 0.00 0 -ATOM 234 H 1 1 -5.512 6.368 3.090 0.00 0.00 0 -ATOM 235 O 1 1 -3.165 5.352 5.593 0.00 0.00 0 -ATOM 236 H 1 1 -3.100 5.331 6.597 0.00 0.00 0 -ATOM 237 H 1 1 -3.270 4.410 5.265 0.00 0.00 0 -ATOM 238 O 1 1 -5.409 6.507 4.777 0.00 0.00 0 -ATOM 239 H 1 1 -5.535 7.487 5.069 0.00 0.00 0 -ATOM 240 H 1 1 -4.520 6.295 5.158 0.00 0.00 0 -ATOM 241 O 1 1 -1.136 0.842 1.127 0.00 0.00 0 -ATOM 242 H 1 1 -0.927 0.852 0.163 0.00 0.00 0 -ATOM 243 H 1 1 -0.490 1.435 1.330 0.00 0.00 0 -ATOM 244 O 1 1 0.814 2.414 1.921 0.00 0.00 0 -ATOM 245 H 1 1 0.850 2.551 2.927 0.00 0.00 0 -ATOM 246 H 1 1 1.824 2.055 1.898 0.00 0.00 0 -ATOM 247 O 1 1 -1.484 1.404 5.109 0.00 0.00 0 -ATOM 248 H 1 1 -2.225 2.092 5.032 0.00 0.00 0 -ATOM 249 H 1 1 -0.701 1.944 4.913 0.00 0.00 0 -ATOM 250 O 1 1 1.058 2.828 4.392 0.00 0.00 0 -ATOM 251 H 1 1 1.040 3.719 4.873 0.00 0.00 0 -ATOM 252 H 1 1 1.904 2.459 4.705 0.00 0.00 0 -ATOM 253 O 1 1 0.957 4.975 1.149 0.00 0.00 0 -ATOM 254 H 1 1 0.756 4.073 1.472 0.00 0.00 0 -ATOM 255 H 1 1 0.210 5.523 1.508 0.00 0.00 0 -ATOM 256 O 1 1 -1.053 6.353 2.033 0.00 0.00 0 -ATOM 257 H 1 1 -1.925 5.937 2.021 0.00 0.00 0 -ATOM 258 H 1 1 -1.044 6.597 3.059 0.00 0.00 0 -ATOM 259 O 1 1 1.274 5.125 5.553 0.00 0.00 0 -ATOM 260 H 1 1 1.256 5.029 6.593 0.00 0.00 0 -ATOM 261 H 1 1 2.060 5.663 5.339 0.00 0.00 0 -ATOM 262 O 1 1 -0.912 6.661 4.650 0.00 0.00 0 -ATOM 263 H 1 1 -1.823 6.412 5.056 0.00 0.00 0 -ATOM 264 H 1 1 -0.347 5.913 5.105 0.00 0.00 0 -ATOM 265 O 1 1 3.461 1.304 1.451 0.00 0.00 0 -ATOM 266 H 1 1 3.447 1.003 0.486 0.00 0.00 0 -ATOM 267 H 1 1 3.308 0.347 1.788 0.00 0.00 0 -ATOM 268 O 1 1 5.765 2.408 2.104 0.00 0.00 0 -ATOM 269 H 1 1 4.850 2.020 1.922 0.00 0.00 0 -ATOM 270 H 1 1 5.630 3.279 1.664 0.00 0.00 0 -ATOM 271 O 1 1 3.492 1.458 5.304 0.00 0.00 0 -ATOM 272 H 1 1 3.564 1.339 6.260 0.00 0.00 0 -ATOM 273 H 1 1 4.333 1.957 5.112 0.00 0.00 0 -ATOM 274 O 1 1 5.803 2.878 4.817 0.00 0.00 0 -ATOM 275 H 1 1 5.719 2.889 3.866 0.00 0.00 0 -ATOM 276 H 1 1 6.047 3.798 5.023 0.00 0.00 0 -ATOM 277 O 1 1 5.639 4.797 1.173 0.00 0.00 0 -ATOM 278 H 1 1 5.756 4.948 0.216 0.00 0.00 0 -ATOM 279 H 1 1 6.326 5.364 1.590 0.00 0.00 0 -ATOM 280 O 1 1 3.435 6.263 1.819 0.00 0.00 0 -ATOM 281 H 1 1 2.604 5.776 1.511 0.00 0.00 0 -ATOM 282 H 1 1 4.144 5.617 1.550 0.00 0.00 0 -ATOM 283 O 1 1 5.597 5.742 5.142 0.00 0.00 0 -ATOM 284 H 1 1 5.727 5.596 6.102 0.00 0.00 0 -ATOM 285 H 1 1 6.515 6.116 4.931 0.00 0.00 0 -ATOM 286 O 1 1 3.321 6.689 4.355 0.00 0.00 0 -ATOM 287 H 1 1 3.379 6.614 3.442 0.00 0.00 0 -ATOM 288 H 1 1 4.173 6.317 4.750 0.00 0.00 0 -END -TITLE Step: 560 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.296 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.302 -6.677 -5.471 0.00 0.00 0 -ATOM 2 H 1 1 -4.551 -6.148 -5.093 0.00 0.00 0 -ATOM 3 H 1 1 -6.111 -6.282 -5.174 0.00 0.00 0 -ATOM 4 O 1 1 -3.271 -5.041 -4.747 0.00 0.00 0 -ATOM 5 H 1 1 -3.134 -4.845 -3.759 0.00 0.00 0 -ATOM 6 H 1 1 -3.426 -4.096 -4.968 0.00 0.00 0 -ATOM 7 O 1 1 -5.192 -6.182 -1.467 0.00 0.00 0 -ATOM 8 H 1 1 -6.137 -5.840 -1.590 0.00 0.00 0 -ATOM 9 H 1 1 -5.334 -6.457 -0.477 0.00 0.00 0 -ATOM 10 O 1 1 -2.929 -4.935 -2.164 0.00 0.00 0 -ATOM 11 H 1 1 -3.746 -5.409 -2.017 0.00 0.00 0 -ATOM 12 H 1 1 -3.229 -3.991 -1.950 0.00 0.00 0 -ATOM 13 O 1 1 -3.627 -2.294 -5.156 0.00 0.00 0 -ATOM 14 H 1 1 -2.708 -2.041 -4.914 0.00 0.00 0 -ATOM 15 H 1 1 -3.557 -2.209 -6.183 0.00 0.00 0 -ATOM 16 O 1 1 -5.913 -1.155 -4.717 0.00 0.00 0 -ATOM 17 H 1 1 -5.047 -1.654 -5.009 0.00 0.00 0 -ATOM 18 H 1 1 -5.767 -1.109 -3.764 0.00 0.00 0 -ATOM 19 O 1 1 -3.539 -2.300 -1.428 0.00 0.00 0 -ATOM 20 H 1 1 -2.559 -2.075 -1.634 0.00 0.00 0 -ATOM 21 H 1 1 -3.516 -2.495 -0.482 0.00 0.00 0 -ATOM 22 O 1 1 -5.632 -1.022 -2.165 0.00 0.00 0 -ATOM 23 H 1 1 -4.777 -1.486 -1.898 0.00 0.00 0 -ATOM 24 H 1 1 -6.313 -1.668 -1.906 0.00 0.00 0 -ATOM 25 O 1 1 -1.394 -6.611 -5.401 0.00 0.00 0 -ATOM 26 H 1 1 -2.261 -6.129 -5.229 0.00 0.00 0 -ATOM 27 H 1 1 -1.411 -6.571 -6.365 0.00 0.00 0 -ATOM 28 O 1 1 0.916 -5.326 -4.724 0.00 0.00 0 -ATOM 29 H 1 1 0.034 -5.851 -4.825 0.00 0.00 0 -ATOM 30 H 1 1 1.047 -5.272 -3.716 0.00 0.00 0 -ATOM 31 O 1 1 -1.142 -6.789 -1.044 0.00 0.00 0 -ATOM 32 H 1 1 -1.787 -6.133 -1.347 0.00 0.00 0 -ATOM 33 H 1 1 -1.229 -6.678 -0.128 0.00 0.00 0 -ATOM 34 O 1 1 1.197 -5.316 -2.024 0.00 0.00 0 -ATOM 35 H 1 1 0.534 -5.756 -1.525 0.00 0.00 0 -ATOM 36 H 1 1 1.996 -5.727 -1.762 0.00 0.00 0 -ATOM 37 O 1 1 0.966 -2.482 -5.317 0.00 0.00 0 -ATOM 38 H 1 1 0.969 -3.368 -5.014 0.00 0.00 0 -ATOM 39 H 1 1 0.934 -2.691 -6.285 0.00 0.00 0 -ATOM 40 O 1 1 -1.118 -1.146 -4.620 0.00 0.00 0 -ATOM 41 H 1 1 -0.209 -1.592 -4.812 0.00 0.00 0 -ATOM 42 H 1 1 -1.154 -1.235 -3.687 0.00 0.00 0 -ATOM 43 O 1 1 1.266 -2.640 -1.295 0.00 0.00 0 -ATOM 44 H 1 1 1.264 -3.457 -1.765 0.00 0.00 0 -ATOM 45 H 1 1 2.191 -2.409 -1.499 0.00 0.00 0 -ATOM 46 O 1 1 -1.128 -1.585 -1.803 0.00 0.00 0 -ATOM 47 H 1 1 -0.281 -2.057 -1.651 0.00 0.00 0 -ATOM 48 H 1 1 -0.974 -0.652 -1.500 0.00 0.00 0 -ATOM 49 O 1 1 3.434 -6.094 -5.404 0.00 0.00 0 -ATOM 50 H 1 1 2.499 -5.763 -5.195 0.00 0.00 0 -ATOM 51 H 1 1 3.468 -6.151 -6.399 0.00 0.00 0 -ATOM 52 O 1 1 5.871 -5.430 -4.805 0.00 0.00 0 -ATOM 53 H 1 1 4.951 -5.796 -4.990 0.00 0.00 0 -ATOM 54 H 1 1 5.618 -4.539 -4.902 0.00 0.00 0 -ATOM 55 O 1 1 3.446 -6.729 -1.120 0.00 0.00 0 -ATOM 56 H 1 1 3.497 -7.731 -1.382 0.00 0.00 0 -ATOM 57 H 1 1 3.424 -6.756 -0.097 0.00 0.00 0 -ATOM 58 O 1 1 5.702 -5.341 -1.937 0.00 0.00 0 -ATOM 59 H 1 1 5.670 -5.515 -2.883 0.00 0.00 0 -ATOM 60 H 1 1 4.950 -5.872 -1.635 0.00 0.00 0 -ATOM 61 O 1 1 5.552 -2.495 -5.759 0.00 0.00 0 -ATOM 62 H 1 1 6.358 -1.958 -5.363 0.00 0.00 0 -ATOM 63 H 1 1 4.804 -1.962 -5.362 0.00 0.00 0 -ATOM 64 O 1 1 3.486 -1.171 -4.683 0.00 0.00 0 -ATOM 65 H 1 1 2.613 -1.384 -4.854 0.00 0.00 0 -ATOM 66 H 1 1 3.620 -1.629 -3.791 0.00 0.00 0 -ATOM 67 O 1 1 6.051 -2.769 -1.275 0.00 0.00 0 -ATOM 68 H 1 1 6.163 -3.743 -1.289 0.00 0.00 0 -ATOM 69 H 1 1 5.997 -2.741 -0.254 0.00 0.00 0 -ATOM 70 O 1 1 3.793 -1.767 -1.822 0.00 0.00 0 -ATOM 71 H 1 1 4.779 -2.131 -1.718 0.00 0.00 0 -ATOM 72 H 1 1 3.926 -0.853 -1.473 0.00 0.00 0 -ATOM 73 O 1 1 -5.740 1.450 -5.388 0.00 0.00 0 -ATOM 74 H 1 1 -5.811 0.438 -5.283 0.00 0.00 0 -ATOM 75 H 1 1 -5.722 1.481 -6.422 0.00 0.00 0 -ATOM 76 O 1 1 -3.818 2.753 -4.284 0.00 0.00 0 -ATOM 77 H 1 1 -4.594 2.316 -4.852 0.00 0.00 0 -ATOM 78 H 1 1 -3.051 2.256 -4.655 0.00 0.00 0 -ATOM 79 O 1 1 -5.966 1.557 -1.299 0.00 0.00 0 -ATOM 80 H 1 1 -5.859 0.729 -1.804 0.00 0.00 0 -ATOM 81 H 1 1 -6.786 2.010 -1.664 0.00 0.00 0 -ATOM 82 O 1 1 -3.019 2.891 -1.764 0.00 0.00 0 -ATOM 83 H 1 1 -3.215 2.985 -2.789 0.00 0.00 0 -ATOM 84 H 1 1 -3.791 2.405 -1.444 0.00 0.00 0 -ATOM 85 O 1 1 -3.053 5.300 -5.056 0.00 0.00 0 -ATOM 86 H 1 1 -3.299 4.403 -4.832 0.00 0.00 0 -ATOM 87 H 1 1 -3.881 5.775 -5.004 0.00 0.00 0 -ATOM 88 O 1 1 -5.459 6.468 -4.738 0.00 0.00 0 -ATOM 89 H 1 1 -5.449 7.368 -5.012 0.00 0.00 0 -ATOM 90 H 1 1 -5.323 6.687 -3.785 0.00 0.00 0 -ATOM 91 O 1 1 -3.030 5.422 -0.770 0.00 0.00 0 -ATOM 92 H 1 1 -3.060 4.516 -1.166 0.00 0.00 0 -ATOM 93 H 1 1 -2.141 5.688 -1.001 0.00 0.00 0 -ATOM 94 O 1 1 -5.191 6.888 -2.181 0.00 0.00 0 -ATOM 95 H 1 1 -5.164 7.818 -2.022 0.00 0.00 0 -ATOM 96 H 1 1 -4.493 6.589 -1.630 0.00 0.00 0 -ATOM 97 O 1 1 -1.634 1.346 -5.535 0.00 0.00 0 -ATOM 98 H 1 1 -1.485 0.474 -5.183 0.00 0.00 0 -ATOM 99 H 1 1 -1.606 1.179 -6.442 0.00 0.00 0 -ATOM 100 O 1 1 1.059 2.360 -4.817 0.00 0.00 0 -ATOM 101 H 1 1 0.139 2.141 -5.053 0.00 0.00 0 -ATOM 102 H 1 1 1.041 3.260 -5.089 0.00 0.00 0 -ATOM 103 O 1 1 -0.717 1.079 -1.371 0.00 0.00 0 -ATOM 104 H 1 1 -1.441 1.688 -1.541 0.00 0.00 0 -ATOM 105 H 1 1 0.070 1.623 -1.603 0.00 0.00 0 -ATOM 106 O 1 1 1.367 2.339 -2.081 0.00 0.00 0 -ATOM 107 H 1 1 1.390 2.603 -3.060 0.00 0.00 0 -ATOM 108 H 1 1 1.450 3.146 -1.578 0.00 0.00 0 -ATOM 109 O 1 1 1.219 5.089 -5.189 0.00 0.00 0 -ATOM 110 H 1 1 0.440 5.721 -4.782 0.00 0.00 0 -ATOM 111 H 1 1 2.050 5.726 -4.980 0.00 0.00 0 -ATOM 112 O 1 1 -0.821 6.612 -4.413 0.00 0.00 0 -ATOM 113 H 1 1 -1.035 7.615 -4.706 0.00 0.00 0 -ATOM 114 H 1 1 -1.620 6.140 -4.783 0.00 0.00 0 -ATOM 115 O 1 1 1.354 4.935 -1.336 0.00 0.00 0 -ATOM 116 H 1 1 0.481 5.299 -1.548 0.00 0.00 0 -ATOM 117 H 1 1 1.244 5.014 -0.388 0.00 0.00 0 -ATOM 118 O 1 1 -0.826 6.273 -1.694 0.00 0.00 0 -ATOM 119 H 1 1 -0.805 7.185 -1.446 0.00 0.00 0 -ATOM 120 H 1 1 -0.814 6.526 -2.628 0.00 0.00 0 -ATOM 121 O 1 1 3.513 1.545 -5.335 0.00 0.00 0 -ATOM 122 H 1 1 3.612 0.713 -4.892 0.00 0.00 0 -ATOM 123 H 1 1 2.560 1.808 -5.148 0.00 0.00 0 -ATOM 124 O 1 1 5.655 3.010 -4.634 0.00 0.00 0 -ATOM 125 H 1 1 6.316 2.377 -4.975 0.00 0.00 0 -ATOM 126 H 1 1 4.905 2.540 -5.066 0.00 0.00 0 -ATOM 127 O 1 1 3.526 0.930 -1.106 0.00 0.00 0 -ATOM 128 H 1 1 2.645 1.052 -1.442 0.00 0.00 0 -ATOM 129 H 1 1 4.057 1.685 -1.345 0.00 0.00 0 -ATOM 130 O 1 1 5.213 2.903 -1.970 0.00 0.00 0 -ATOM 131 H 1 1 5.337 2.980 -2.915 0.00 0.00 0 -ATOM 132 H 1 1 5.363 3.848 -1.683 0.00 0.00 0 -ATOM 133 O 1 1 5.577 5.519 -5.503 0.00 0.00 0 -ATOM 134 H 1 1 6.352 5.859 -4.948 0.00 0.00 0 -ATOM 135 H 1 1 5.655 4.561 -5.294 0.00 0.00 0 -ATOM 136 O 1 1 3.190 6.664 -5.009 0.00 0.00 0 -ATOM 137 H 1 1 3.350 7.575 -5.257 0.00 0.00 0 -ATOM 138 H 1 1 4.059 6.149 -5.307 0.00 0.00 0 -ATOM 139 O 1 1 5.906 5.311 -1.604 0.00 0.00 0 -ATOM 140 H 1 1 6.590 5.921 -1.963 0.00 0.00 0 -ATOM 141 H 1 1 5.083 5.906 -1.832 0.00 0.00 0 -ATOM 142 O 1 1 3.506 6.422 -1.949 0.00 0.00 0 -ATOM 143 H 1 1 2.819 5.846 -1.564 0.00 0.00 0 -ATOM 144 H 1 1 3.171 6.628 -2.850 0.00 0.00 0 -ATOM 145 O 1 1 -5.783 -6.986 1.028 0.00 0.00 0 -ATOM 146 H 1 1 -6.621 -6.537 1.364 0.00 0.00 0 -ATOM 147 H 1 1 -5.837 -7.842 1.460 0.00 0.00 0 -ATOM 148 O 1 1 -3.373 -5.107 1.706 0.00 0.00 0 -ATOM 149 H 1 1 -4.104 -5.683 1.550 0.00 0.00 0 -ATOM 150 H 1 1 -2.702 -5.845 1.669 0.00 0.00 0 -ATOM 151 O 1 1 -5.603 -6.327 5.046 0.00 0.00 0 -ATOM 152 H 1 1 -5.629 -6.367 6.068 0.00 0.00 0 -ATOM 153 H 1 1 -6.411 -5.758 5.025 0.00 0.00 0 -ATOM 154 O 1 1 -3.513 -4.895 4.369 0.00 0.00 0 -ATOM 155 H 1 1 -3.551 -4.870 3.341 0.00 0.00 0 -ATOM 156 H 1 1 -4.342 -5.477 4.537 0.00 0.00 0 -ATOM 157 O 1 1 -3.662 -2.627 1.358 0.00 0.00 0 -ATOM 158 H 1 1 -3.421 -3.600 1.400 0.00 0.00 0 -ATOM 159 H 1 1 -2.921 -2.067 1.752 0.00 0.00 0 -ATOM 160 O 1 1 -5.949 -1.450 1.970 0.00 0.00 0 -ATOM 161 H 1 1 -5.197 -1.897 1.445 0.00 0.00 0 -ATOM 162 H 1 1 -5.714 -0.469 1.706 0.00 0.00 0 -ATOM 163 O 1 1 -3.412 -2.539 5.426 0.00 0.00 0 -ATOM 164 H 1 1 -3.536 -3.459 4.998 0.00 0.00 0 -ATOM 165 H 1 1 -2.496 -2.370 5.338 0.00 0.00 0 -ATOM 166 O 1 1 -5.868 -1.586 4.475 0.00 0.00 0 -ATOM 167 H 1 1 -5.654 -1.508 3.494 0.00 0.00 0 -ATOM 168 H 1 1 -5.027 -1.857 4.810 0.00 0.00 0 -ATOM 169 O 1 1 -1.393 -6.666 1.608 0.00 0.00 0 -ATOM 170 H 1 1 -0.503 -6.284 1.836 0.00 0.00 0 -ATOM 171 H 1 1 -1.227 -7.649 1.703 0.00 0.00 0 -ATOM 172 O 1 1 1.088 -5.407 2.024 0.00 0.00 0 -ATOM 173 H 1 1 1.075 -5.291 3.007 0.00 0.00 0 -ATOM 174 H 1 1 1.931 -5.880 1.908 0.00 0.00 0 -ATOM 175 O 1 1 -1.258 -6.126 5.210 0.00 0.00 0 -ATOM 176 H 1 1 -2.137 -5.792 4.869 0.00 0.00 0 -ATOM 177 H 1 1 -1.320 -7.010 4.868 0.00 0.00 0 -ATOM 178 O 1 1 1.155 -5.286 4.636 0.00 0.00 0 -ATOM 179 H 1 1 0.250 -5.491 5.050 0.00 0.00 0 -ATOM 180 H 1 1 1.113 -4.352 5.007 0.00 0.00 0 -ATOM 181 O 1 1 0.886 -2.627 1.267 0.00 0.00 0 -ATOM 182 H 1 1 0.852 -2.729 0.292 0.00 0.00 0 -ATOM 183 H 1 1 0.809 -3.641 1.509 0.00 0.00 0 -ATOM 184 O 1 1 -1.289 -1.547 2.233 0.00 0.00 0 -ATOM 185 H 1 1 -0.387 -1.994 2.037 0.00 0.00 0 -ATOM 186 H 1 1 -1.187 -0.666 1.703 0.00 0.00 0 -ATOM 187 O 1 1 0.862 -2.745 5.376 0.00 0.00 0 -ATOM 188 H 1 1 0.048 -2.171 5.161 0.00 0.00 0 -ATOM 189 H 1 1 1.603 -2.133 5.205 0.00 0.00 0 -ATOM 190 O 1 1 -0.960 -1.089 4.774 0.00 0.00 0 -ATOM 191 H 1 1 -1.171 -1.140 3.852 0.00 0.00 0 -ATOM 192 H 1 1 -1.173 -0.058 4.918 0.00 0.00 0 -ATOM 193 O 1 1 3.394 -6.759 1.422 0.00 0.00 0 -ATOM 194 H 1 1 4.321 -6.494 1.705 0.00 0.00 0 -ATOM 195 H 1 1 3.476 -7.751 1.710 0.00 0.00 0 -ATOM 196 O 1 1 5.727 -5.590 2.072 0.00 0.00 0 -ATOM 197 H 1 1 5.751 -5.366 3.011 0.00 0.00 0 -ATOM 198 H 1 1 5.731 -4.659 1.790 0.00 0.00 0 -ATOM 199 O 1 1 3.476 -6.445 5.309 0.00 0.00 0 -ATOM 200 H 1 1 2.559 -6.048 5.102 0.00 0.00 0 -ATOM 201 H 1 1 3.352 -7.283 4.837 0.00 0.00 0 -ATOM 202 O 1 1 5.820 -4.971 4.691 0.00 0.00 0 -ATOM 203 H 1 1 5.002 -5.398 5.105 0.00 0.00 0 -ATOM 204 H 1 1 5.530 -4.043 4.745 0.00 0.00 0 -ATOM 205 O 1 1 5.517 -2.983 1.387 0.00 0.00 0 -ATOM 206 H 1 1 6.174 -2.477 1.776 0.00 0.00 0 -ATOM 207 H 1 1 4.838 -2.303 1.473 0.00 0.00 0 -ATOM 208 O 1 1 3.076 -1.266 2.157 0.00 0.00 0 -ATOM 209 H 1 1 2.280 -1.844 1.899 0.00 0.00 0 -ATOM 210 H 1 1 2.952 -1.255 3.104 0.00 0.00 0 -ATOM 211 O 1 1 5.348 -2.476 5.078 0.00 0.00 0 -ATOM 212 H 1 1 5.465 -2.501 6.158 0.00 0.00 0 -ATOM 213 H 1 1 6.254 -2.108 4.872 0.00 0.00 0 -ATOM 214 O 1 1 2.795 -1.235 4.745 0.00 0.00 0 -ATOM 215 H 1 1 3.558 -1.847 4.877 0.00 0.00 0 -ATOM 216 H 1 1 3.211 -0.441 5.038 0.00 0.00 0 -ATOM 217 O 1 1 -5.541 1.183 1.328 0.00 0.00 0 -ATOM 218 H 1 1 -5.701 1.204 0.366 0.00 0.00 0 -ATOM 219 H 1 1 -6.322 1.832 1.594 0.00 0.00 0 -ATOM 220 O 1 1 -3.342 2.346 2.096 0.00 0.00 0 -ATOM 221 H 1 1 -4.190 1.859 1.849 0.00 0.00 0 -ATOM 222 H 1 1 -2.699 1.780 1.636 0.00 0.00 0 -ATOM 223 O 1 1 -5.615 1.128 5.240 0.00 0.00 0 -ATOM 224 H 1 1 -5.818 0.228 4.955 0.00 0.00 0 -ATOM 225 H 1 1 -6.438 1.663 4.977 0.00 0.00 0 -ATOM 226 O 1 1 -3.577 2.886 4.654 0.00 0.00 0 -ATOM 227 H 1 1 -3.519 2.780 3.687 0.00 0.00 0 -ATOM 228 H 1 1 -4.201 2.090 4.878 0.00 0.00 0 -ATOM 229 O 1 1 -3.554 5.082 1.725 0.00 0.00 0 -ATOM 230 H 1 1 -3.374 5.136 0.714 0.00 0.00 0 -ATOM 231 H 1 1 -3.608 4.121 1.829 0.00 0.00 0 -ATOM 232 O 1 1 -5.766 6.300 2.145 0.00 0.00 0 -ATOM 233 H 1 1 -4.902 5.794 1.995 0.00 0.00 0 -ATOM 234 H 1 1 -5.580 6.395 3.188 0.00 0.00 0 -ATOM 235 O 1 1 -3.167 5.355 5.608 0.00 0.00 0 -ATOM 236 H 1 1 -3.118 5.381 6.582 0.00 0.00 0 -ATOM 237 H 1 1 -3.197 4.424 5.302 0.00 0.00 0 -ATOM 238 O 1 1 -5.433 6.504 4.790 0.00 0.00 0 -ATOM 239 H 1 1 -5.559 7.430 5.118 0.00 0.00 0 -ATOM 240 H 1 1 -4.491 6.372 5.195 0.00 0.00 0 -ATOM 241 O 1 1 -1.137 0.843 1.119 0.00 0.00 0 -ATOM 242 H 1 1 -0.990 0.771 0.134 0.00 0.00 0 -ATOM 243 H 1 1 -0.422 1.531 1.317 0.00 0.00 0 -ATOM 244 O 1 1 0.824 2.409 1.946 0.00 0.00 0 -ATOM 245 H 1 1 0.905 2.537 2.860 0.00 0.00 0 -ATOM 246 H 1 1 1.758 2.166 1.954 0.00 0.00 0 -ATOM 247 O 1 1 -1.498 1.375 5.131 0.00 0.00 0 -ATOM 248 H 1 1 -2.164 2.093 5.048 0.00 0.00 0 -ATOM 249 H 1 1 -0.746 1.937 4.964 0.00 0.00 0 -ATOM 250 O 1 1 1.053 2.818 4.403 0.00 0.00 0 -ATOM 251 H 1 1 1.027 3.686 4.855 0.00 0.00 0 -ATOM 252 H 1 1 1.878 2.476 4.709 0.00 0.00 0 -ATOM 253 O 1 1 0.965 4.982 1.146 0.00 0.00 0 -ATOM 254 H 1 1 0.732 4.082 1.432 0.00 0.00 0 -ATOM 255 H 1 1 0.326 5.533 1.571 0.00 0.00 0 -ATOM 256 O 1 1 -1.064 6.381 2.040 0.00 0.00 0 -ATOM 257 H 1 1 -1.939 5.926 2.018 0.00 0.00 0 -ATOM 258 H 1 1 -1.030 6.547 3.001 0.00 0.00 0 -ATOM 259 O 1 1 1.264 5.113 5.561 0.00 0.00 0 -ATOM 260 H 1 1 1.169 5.027 6.549 0.00 0.00 0 -ATOM 261 H 1 1 2.013 5.658 5.330 0.00 0.00 0 -ATOM 262 O 1 1 -0.922 6.660 4.664 0.00 0.00 0 -ATOM 263 H 1 1 -1.744 6.440 5.093 0.00 0.00 0 -ATOM 264 H 1 1 -0.311 6.039 5.122 0.00 0.00 0 -ATOM 265 O 1 1 3.472 1.304 1.459 0.00 0.00 0 -ATOM 266 H 1 1 3.431 1.075 0.489 0.00 0.00 0 -ATOM 267 H 1 1 3.331 0.344 1.779 0.00 0.00 0 -ATOM 268 O 1 1 5.768 2.419 2.108 0.00 0.00 0 -ATOM 269 H 1 1 4.853 2.088 1.955 0.00 0.00 0 -ATOM 270 H 1 1 5.567 3.299 1.694 0.00 0.00 0 -ATOM 271 O 1 1 3.504 1.472 5.318 0.00 0.00 0 -ATOM 272 H 1 1 3.488 1.383 6.280 0.00 0.00 0 -ATOM 273 H 1 1 4.269 2.005 5.180 0.00 0.00 0 -ATOM 274 O 1 1 5.805 2.863 4.815 0.00 0.00 0 -ATOM 275 H 1 1 5.724 2.929 3.839 0.00 0.00 0 -ATOM 276 H 1 1 6.035 3.774 5.019 0.00 0.00 0 -ATOM 277 O 1 1 5.640 4.782 1.165 0.00 0.00 0 -ATOM 278 H 1 1 5.743 4.888 0.199 0.00 0.00 0 -ATOM 279 H 1 1 6.309 5.375 1.610 0.00 0.00 0 -ATOM 280 O 1 1 3.447 6.241 1.831 0.00 0.00 0 -ATOM 281 H 1 1 2.558 5.801 1.545 0.00 0.00 0 -ATOM 282 H 1 1 4.124 5.670 1.520 0.00 0.00 0 -ATOM 283 O 1 1 5.608 5.759 5.168 0.00 0.00 0 -ATOM 284 H 1 1 5.712 5.582 6.114 0.00 0.00 0 -ATOM 285 H 1 1 6.522 6.121 4.944 0.00 0.00 0 -ATOM 286 O 1 1 3.315 6.691 4.371 0.00 0.00 0 -ATOM 287 H 1 1 3.472 6.546 3.348 0.00 0.00 0 -ATOM 288 H 1 1 4.215 6.238 4.744 0.00 0.00 0 -END -TITLE Step: 570 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.330 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.287 -6.681 -5.492 0.00 0.00 0 -ATOM 2 H 1 1 -4.584 -6.145 -5.158 0.00 0.00 0 -ATOM 3 H 1 1 -6.118 -6.277 -5.151 0.00 0.00 0 -ATOM 4 O 1 1 -3.292 -5.052 -4.748 0.00 0.00 0 -ATOM 5 H 1 1 -3.122 -4.849 -3.779 0.00 0.00 0 -ATOM 6 H 1 1 -3.522 -4.104 -4.990 0.00 0.00 0 -ATOM 7 O 1 1 -5.178 -6.187 -1.461 0.00 0.00 0 -ATOM 8 H 1 1 -6.142 -5.852 -1.612 0.00 0.00 0 -ATOM 9 H 1 1 -5.313 -6.455 -0.473 0.00 0.00 0 -ATOM 10 O 1 1 -2.932 -4.926 -2.170 0.00 0.00 0 -ATOM 11 H 1 1 -3.802 -5.406 -2.045 0.00 0.00 0 -ATOM 12 H 1 1 -3.290 -4.022 -2.002 0.00 0.00 0 -ATOM 13 O 1 1 -3.628 -2.297 -5.180 0.00 0.00 0 -ATOM 14 H 1 1 -2.704 -1.996 -4.947 0.00 0.00 0 -ATOM 15 H 1 1 -3.516 -2.231 -6.167 0.00 0.00 0 -ATOM 16 O 1 1 -5.898 -1.155 -4.718 0.00 0.00 0 -ATOM 17 H 1 1 -5.057 -1.644 -4.996 0.00 0.00 0 -ATOM 18 H 1 1 -5.803 -1.069 -3.765 0.00 0.00 0 -ATOM 19 O 1 1 -3.551 -2.305 -1.429 0.00 0.00 0 -ATOM 20 H 1 1 -2.575 -2.110 -1.593 0.00 0.00 0 -ATOM 21 H 1 1 -3.526 -2.451 -0.464 0.00 0.00 0 -ATOM 22 O 1 1 -5.638 -1.018 -2.170 0.00 0.00 0 -ATOM 23 H 1 1 -4.778 -1.494 -1.821 0.00 0.00 0 -ATOM 24 H 1 1 -6.252 -1.674 -1.909 0.00 0.00 0 -ATOM 25 O 1 1 -1.399 -6.604 -5.418 0.00 0.00 0 -ATOM 26 H 1 1 -2.245 -6.097 -5.255 0.00 0.00 0 -ATOM 27 H 1 1 -1.433 -6.612 -6.399 0.00 0.00 0 -ATOM 28 O 1 1 0.926 -5.340 -4.733 0.00 0.00 0 -ATOM 29 H 1 1 0.090 -5.890 -4.816 0.00 0.00 0 -ATOM 30 H 1 1 1.047 -5.352 -3.726 0.00 0.00 0 -ATOM 31 O 1 1 -1.142 -6.788 -1.058 0.00 0.00 0 -ATOM 32 H 1 1 -1.788 -6.172 -1.375 0.00 0.00 0 -ATOM 33 H 1 1 -1.243 -6.662 -0.068 0.00 0.00 0 -ATOM 34 O 1 1 1.210 -5.315 -2.032 0.00 0.00 0 -ATOM 35 H 1 1 0.528 -5.764 -1.532 0.00 0.00 0 -ATOM 36 H 1 1 2.012 -5.796 -1.810 0.00 0.00 0 -ATOM 37 O 1 1 0.971 -2.474 -5.329 0.00 0.00 0 -ATOM 38 H 1 1 0.940 -3.383 -4.946 0.00 0.00 0 -ATOM 39 H 1 1 0.876 -2.688 -6.291 0.00 0.00 0 -ATOM 40 O 1 1 -1.141 -1.140 -4.632 0.00 0.00 0 -ATOM 41 H 1 1 -0.297 -1.604 -4.785 0.00 0.00 0 -ATOM 42 H 1 1 -1.118 -1.260 -3.619 0.00 0.00 0 -ATOM 43 O 1 1 1.261 -2.642 -1.295 0.00 0.00 0 -ATOM 44 H 1 1 1.246 -3.499 -1.714 0.00 0.00 0 -ATOM 45 H 1 1 2.178 -2.420 -1.502 0.00 0.00 0 -ATOM 46 O 1 1 -1.125 -1.592 -1.798 0.00 0.00 0 -ATOM 47 H 1 1 -0.221 -2.048 -1.686 0.00 0.00 0 -ATOM 48 H 1 1 -0.949 -0.650 -1.498 0.00 0.00 0 -ATOM 49 O 1 1 3.434 -6.092 -5.425 0.00 0.00 0 -ATOM 50 H 1 1 2.516 -5.808 -5.184 0.00 0.00 0 -ATOM 51 H 1 1 3.457 -6.147 -6.479 0.00 0.00 0 -ATOM 52 O 1 1 5.879 -5.422 -4.817 0.00 0.00 0 -ATOM 53 H 1 1 4.920 -5.817 -5.013 0.00 0.00 0 -ATOM 54 H 1 1 5.673 -4.498 -4.926 0.00 0.00 0 -ATOM 55 O 1 1 3.435 -6.722 -1.124 0.00 0.00 0 -ATOM 56 H 1 1 3.502 -7.729 -1.355 0.00 0.00 0 -ATOM 57 H 1 1 3.387 -6.711 -0.085 0.00 0.00 0 -ATOM 58 O 1 1 5.706 -5.349 -1.938 0.00 0.00 0 -ATOM 59 H 1 1 5.716 -5.509 -2.903 0.00 0.00 0 -ATOM 60 H 1 1 4.910 -5.838 -1.678 0.00 0.00 0 -ATOM 61 O 1 1 5.552 -2.471 -5.770 0.00 0.00 0 -ATOM 62 H 1 1 6.290 -1.992 -5.362 0.00 0.00 0 -ATOM 63 H 1 1 4.835 -1.952 -5.422 0.00 0.00 0 -ATOM 64 O 1 1 3.481 -1.177 -4.697 0.00 0.00 0 -ATOM 65 H 1 1 2.570 -1.391 -4.880 0.00 0.00 0 -ATOM 66 H 1 1 3.513 -1.535 -3.843 0.00 0.00 0 -ATOM 67 O 1 1 6.057 -2.760 -1.268 0.00 0.00 0 -ATOM 68 H 1 1 6.120 -3.740 -1.262 0.00 0.00 0 -ATOM 69 H 1 1 5.976 -2.778 -0.302 0.00 0.00 0 -ATOM 70 O 1 1 3.813 -1.771 -1.831 0.00 0.00 0 -ATOM 71 H 1 1 4.663 -2.134 -1.708 0.00 0.00 0 -ATOM 72 H 1 1 3.902 -0.902 -1.490 0.00 0.00 0 -ATOM 73 O 1 1 -5.746 1.462 -5.400 0.00 0.00 0 -ATOM 74 H 1 1 -5.781 0.541 -5.320 0.00 0.00 0 -ATOM 75 H 1 1 -5.717 1.475 -6.443 0.00 0.00 0 -ATOM 76 O 1 1 -3.811 2.748 -4.298 0.00 0.00 0 -ATOM 77 H 1 1 -4.560 2.263 -4.794 0.00 0.00 0 -ATOM 78 H 1 1 -3.079 2.291 -4.682 0.00 0.00 0 -ATOM 79 O 1 1 -5.972 1.557 -1.286 0.00 0.00 0 -ATOM 80 H 1 1 -5.872 0.687 -1.766 0.00 0.00 0 -ATOM 81 H 1 1 -6.740 1.964 -1.665 0.00 0.00 0 -ATOM 82 O 1 1 -3.012 2.897 -1.763 0.00 0.00 0 -ATOM 83 H 1 1 -3.239 2.977 -2.730 0.00 0.00 0 -ATOM 84 H 1 1 -3.812 2.432 -1.515 0.00 0.00 0 -ATOM 85 O 1 1 -3.057 5.307 -5.089 0.00 0.00 0 -ATOM 86 H 1 1 -3.263 4.349 -4.860 0.00 0.00 0 -ATOM 87 H 1 1 -3.888 5.731 -4.999 0.00 0.00 0 -ATOM 88 O 1 1 -5.473 6.461 -4.739 0.00 0.00 0 -ATOM 89 H 1 1 -5.398 7.347 -4.997 0.00 0.00 0 -ATOM 90 H 1 1 -5.264 6.589 -3.786 0.00 0.00 0 -ATOM 91 O 1 1 -3.023 5.430 -0.769 0.00 0.00 0 -ATOM 92 H 1 1 -3.023 4.510 -1.167 0.00 0.00 0 -ATOM 93 H 1 1 -2.086 5.680 -0.991 0.00 0.00 0 -ATOM 94 O 1 1 -5.198 6.883 -2.190 0.00 0.00 0 -ATOM 95 H 1 1 -5.203 7.857 -2.005 0.00 0.00 0 -ATOM 96 H 1 1 -4.493 6.536 -1.663 0.00 0.00 0 -ATOM 97 O 1 1 -1.632 1.350 -5.535 0.00 0.00 0 -ATOM 98 H 1 1 -1.431 0.415 -5.165 0.00 0.00 0 -ATOM 99 H 1 1 -1.578 1.155 -6.497 0.00 0.00 0 -ATOM 100 O 1 1 1.043 2.366 -4.833 0.00 0.00 0 -ATOM 101 H 1 1 0.154 2.162 -5.129 0.00 0.00 0 -ATOM 102 H 1 1 1.017 3.310 -5.158 0.00 0.00 0 -ATOM 103 O 1 1 -0.734 1.082 -1.379 0.00 0.00 0 -ATOM 104 H 1 1 -1.409 1.731 -1.542 0.00 0.00 0 -ATOM 105 H 1 1 0.104 1.635 -1.593 0.00 0.00 0 -ATOM 106 O 1 1 1.365 2.341 -2.074 0.00 0.00 0 -ATOM 107 H 1 1 1.414 2.571 -2.985 0.00 0.00 0 -ATOM 108 H 1 1 1.400 3.200 -1.576 0.00 0.00 0 -ATOM 109 O 1 1 1.226 5.095 -5.221 0.00 0.00 0 -ATOM 110 H 1 1 0.530 5.659 -4.787 0.00 0.00 0 -ATOM 111 H 1 1 2.044 5.720 -5.000 0.00 0.00 0 -ATOM 112 O 1 1 -0.822 6.623 -4.429 0.00 0.00 0 -ATOM 113 H 1 1 -0.985 7.590 -4.702 0.00 0.00 0 -ATOM 114 H 1 1 -1.619 6.108 -4.715 0.00 0.00 0 -ATOM 115 O 1 1 1.358 4.926 -1.328 0.00 0.00 0 -ATOM 116 H 1 1 0.477 5.309 -1.544 0.00 0.00 0 -ATOM 117 H 1 1 1.221 5.032 -0.353 0.00 0.00 0 -ATOM 118 O 1 1 -0.815 6.273 -1.700 0.00 0.00 0 -ATOM 119 H 1 1 -0.792 7.264 -1.379 0.00 0.00 0 -ATOM 120 H 1 1 -0.836 6.527 -2.604 0.00 0.00 0 -ATOM 121 O 1 1 3.521 1.546 -5.358 0.00 0.00 0 -ATOM 122 H 1 1 3.584 0.701 -4.847 0.00 0.00 0 -ATOM 123 H 1 1 2.538 1.759 -5.140 0.00 0.00 0 -ATOM 124 O 1 1 5.648 3.008 -4.643 0.00 0.00 0 -ATOM 125 H 1 1 6.375 2.435 -4.998 0.00 0.00 0 -ATOM 126 H 1 1 4.939 2.536 -5.101 0.00 0.00 0 -ATOM 127 O 1 1 3.521 0.934 -1.103 0.00 0.00 0 -ATOM 128 H 1 1 2.651 1.086 -1.479 0.00 0.00 0 -ATOM 129 H 1 1 4.099 1.745 -1.390 0.00 0.00 0 -ATOM 130 O 1 1 5.209 2.879 -1.982 0.00 0.00 0 -ATOM 131 H 1 1 5.340 2.988 -2.945 0.00 0.00 0 -ATOM 132 H 1 1 5.381 3.828 -1.696 0.00 0.00 0 -ATOM 133 O 1 1 5.574 5.517 -5.519 0.00 0.00 0 -ATOM 134 H 1 1 6.344 5.845 -5.027 0.00 0.00 0 -ATOM 135 H 1 1 5.660 4.582 -5.273 0.00 0.00 0 -ATOM 136 O 1 1 3.204 6.672 -5.016 0.00 0.00 0 -ATOM 137 H 1 1 3.346 7.603 -5.222 0.00 0.00 0 -ATOM 138 H 1 1 4.008 6.229 -5.332 0.00 0.00 0 -ATOM 139 O 1 1 5.898 5.306 -1.611 0.00 0.00 0 -ATOM 140 H 1 1 6.602 5.838 -2.043 0.00 0.00 0 -ATOM 141 H 1 1 5.100 5.886 -1.811 0.00 0.00 0 -ATOM 142 O 1 1 3.511 6.407 -1.950 0.00 0.00 0 -ATOM 143 H 1 1 2.786 5.792 -1.623 0.00 0.00 0 -ATOM 144 H 1 1 3.169 6.624 -2.847 0.00 0.00 0 -ATOM 145 O 1 1 -5.783 -6.994 1.031 0.00 0.00 0 -ATOM 146 H 1 1 -6.556 -6.553 1.380 0.00 0.00 0 -ATOM 147 H 1 1 -5.811 -7.862 1.472 0.00 0.00 0 -ATOM 148 O 1 1 -3.358 -5.083 1.714 0.00 0.00 0 -ATOM 149 H 1 1 -4.090 -5.668 1.547 0.00 0.00 0 -ATOM 150 H 1 1 -2.670 -5.781 1.664 0.00 0.00 0 -ATOM 151 O 1 1 -5.597 -6.328 5.070 0.00 0.00 0 -ATOM 152 H 1 1 -5.598 -6.408 6.093 0.00 0.00 0 -ATOM 153 H 1 1 -6.399 -5.805 5.058 0.00 0.00 0 -ATOM 154 O 1 1 -3.494 -4.878 4.363 0.00 0.00 0 -ATOM 155 H 1 1 -3.582 -4.808 3.355 0.00 0.00 0 -ATOM 156 H 1 1 -4.268 -5.429 4.480 0.00 0.00 0 -ATOM 157 O 1 1 -3.662 -2.617 1.344 0.00 0.00 0 -ATOM 158 H 1 1 -3.463 -3.592 1.504 0.00 0.00 0 -ATOM 159 H 1 1 -2.832 -2.178 1.673 0.00 0.00 0 -ATOM 160 O 1 1 -5.952 -1.458 1.983 0.00 0.00 0 -ATOM 161 H 1 1 -5.291 -1.868 1.469 0.00 0.00 0 -ATOM 162 H 1 1 -5.791 -0.538 1.707 0.00 0.00 0 -ATOM 163 O 1 1 -3.426 -2.540 5.436 0.00 0.00 0 -ATOM 164 H 1 1 -3.513 -3.476 5.067 0.00 0.00 0 -ATOM 165 H 1 1 -2.433 -2.383 5.312 0.00 0.00 0 -ATOM 166 O 1 1 -5.868 -1.581 4.483 0.00 0.00 0 -ATOM 167 H 1 1 -5.674 -1.546 3.526 0.00 0.00 0 -ATOM 168 H 1 1 -4.979 -1.973 4.857 0.00 0.00 0 -ATOM 169 O 1 1 -1.388 -6.668 1.582 0.00 0.00 0 -ATOM 170 H 1 1 -0.536 -6.302 1.829 0.00 0.00 0 -ATOM 171 H 1 1 -1.222 -7.647 1.727 0.00 0.00 0 -ATOM 172 O 1 1 1.089 -5.395 2.013 0.00 0.00 0 -ATOM 173 H 1 1 1.148 -5.256 2.995 0.00 0.00 0 -ATOM 174 H 1 1 1.978 -5.923 1.925 0.00 0.00 0 -ATOM 175 O 1 1 -1.258 -6.136 5.220 0.00 0.00 0 -ATOM 176 H 1 1 -2.026 -5.738 4.883 0.00 0.00 0 -ATOM 177 H 1 1 -1.315 -6.979 4.816 0.00 0.00 0 -ATOM 178 O 1 1 1.161 -5.270 4.654 0.00 0.00 0 -ATOM 179 H 1 1 0.282 -5.562 5.058 0.00 0.00 0 -ATOM 180 H 1 1 1.162 -4.377 5.034 0.00 0.00 0 -ATOM 181 O 1 1 0.889 -2.617 1.269 0.00 0.00 0 -ATOM 182 H 1 1 0.810 -2.797 0.248 0.00 0.00 0 -ATOM 183 H 1 1 0.739 -3.619 1.463 0.00 0.00 0 -ATOM 184 O 1 1 -1.294 -1.546 2.236 0.00 0.00 0 -ATOM 185 H 1 1 -0.443 -1.919 2.006 0.00 0.00 0 -ATOM 186 H 1 1 -1.144 -0.697 1.783 0.00 0.00 0 -ATOM 187 O 1 1 0.857 -2.749 5.400 0.00 0.00 0 -ATOM 188 H 1 1 0.054 -2.207 5.211 0.00 0.00 0 -ATOM 189 H 1 1 1.595 -2.085 5.162 0.00 0.00 0 -ATOM 190 O 1 1 -0.949 -1.086 4.799 0.00 0.00 0 -ATOM 191 H 1 1 -1.237 -1.098 3.858 0.00 0.00 0 -ATOM 192 H 1 1 -1.155 -0.118 4.911 0.00 0.00 0 -ATOM 193 O 1 1 3.406 -6.775 1.428 0.00 0.00 0 -ATOM 194 H 1 1 4.331 -6.491 1.726 0.00 0.00 0 -ATOM 195 H 1 1 3.449 -7.761 1.710 0.00 0.00 0 -ATOM 196 O 1 1 5.711 -5.600 2.091 0.00 0.00 0 -ATOM 197 H 1 1 5.746 -5.316 3.041 0.00 0.00 0 -ATOM 198 H 1 1 5.758 -4.637 1.789 0.00 0.00 0 -ATOM 199 O 1 1 3.465 -6.433 5.321 0.00 0.00 0 -ATOM 200 H 1 1 2.600 -6.071 5.087 0.00 0.00 0 -ATOM 201 H 1 1 3.320 -7.331 4.876 0.00 0.00 0 -ATOM 202 O 1 1 5.818 -4.986 4.698 0.00 0.00 0 -ATOM 203 H 1 1 5.059 -5.415 5.149 0.00 0.00 0 -ATOM 204 H 1 1 5.547 -4.002 4.740 0.00 0.00 0 -ATOM 205 O 1 1 5.491 -2.984 1.378 0.00 0.00 0 -ATOM 206 H 1 1 6.210 -2.448 1.787 0.00 0.00 0 -ATOM 207 H 1 1 4.819 -2.281 1.520 0.00 0.00 0 -ATOM 208 O 1 1 3.076 -1.271 2.155 0.00 0.00 0 -ATOM 209 H 1 1 2.234 -1.818 1.909 0.00 0.00 0 -ATOM 210 H 1 1 2.933 -1.238 3.155 0.00 0.00 0 -ATOM 211 O 1 1 5.340 -2.488 5.088 0.00 0.00 0 -ATOM 212 H 1 1 5.456 -2.506 6.187 0.00 0.00 0 -ATOM 213 H 1 1 6.247 -2.139 4.877 0.00 0.00 0 -ATOM 214 O 1 1 2.795 -1.244 4.754 0.00 0.00 0 -ATOM 215 H 1 1 3.576 -1.861 4.933 0.00 0.00 0 -ATOM 216 H 1 1 3.213 -0.413 5.080 0.00 0.00 0 -ATOM 217 O 1 1 -5.536 1.182 1.319 0.00 0.00 0 -ATOM 218 H 1 1 -5.663 1.244 0.342 0.00 0.00 0 -ATOM 219 H 1 1 -6.315 1.791 1.598 0.00 0.00 0 -ATOM 220 O 1 1 -3.347 2.343 2.107 0.00 0.00 0 -ATOM 221 H 1 1 -4.171 1.860 1.830 0.00 0.00 0 -ATOM 222 H 1 1 -2.703 1.778 1.636 0.00 0.00 0 -ATOM 223 O 1 1 -5.622 1.129 5.264 0.00 0.00 0 -ATOM 224 H 1 1 -5.860 0.213 5.002 0.00 0.00 0 -ATOM 225 H 1 1 -6.409 1.626 4.940 0.00 0.00 0 -ATOM 226 O 1 1 -3.565 2.888 4.673 0.00 0.00 0 -ATOM 227 H 1 1 -3.599 2.803 3.637 0.00 0.00 0 -ATOM 228 H 1 1 -4.148 2.179 4.903 0.00 0.00 0 -ATOM 229 O 1 1 -3.549 5.093 1.731 0.00 0.00 0 -ATOM 230 H 1 1 -3.419 5.176 0.782 0.00 0.00 0 -ATOM 231 H 1 1 -3.520 4.108 1.805 0.00 0.00 0 -ATOM 232 O 1 1 -5.757 6.311 2.158 0.00 0.00 0 -ATOM 233 H 1 1 -4.956 5.730 2.044 0.00 0.00 0 -ATOM 234 H 1 1 -5.680 6.402 3.170 0.00 0.00 0 -ATOM 235 O 1 1 -3.168 5.364 5.619 0.00 0.00 0 -ATOM 236 H 1 1 -3.139 5.368 6.576 0.00 0.00 0 -ATOM 237 H 1 1 -3.146 4.423 5.361 0.00 0.00 0 -ATOM 238 O 1 1 -5.450 6.505 4.803 0.00 0.00 0 -ATOM 239 H 1 1 -5.583 7.360 5.117 0.00 0.00 0 -ATOM 240 H 1 1 -4.553 6.386 5.174 0.00 0.00 0 -ATOM 241 O 1 1 -1.137 0.842 1.111 0.00 0.00 0 -ATOM 242 H 1 1 -1.039 0.723 0.119 0.00 0.00 0 -ATOM 243 H 1 1 -0.355 1.601 1.324 0.00 0.00 0 -ATOM 244 O 1 1 0.834 2.402 1.960 0.00 0.00 0 -ATOM 245 H 1 1 0.911 2.533 2.951 0.00 0.00 0 -ATOM 246 H 1 1 1.720 2.249 1.954 0.00 0.00 0 -ATOM 247 O 1 1 -1.511 1.347 5.152 0.00 0.00 0 -ATOM 248 H 1 1 -2.133 2.072 5.043 0.00 0.00 0 -ATOM 249 H 1 1 -0.746 1.928 4.983 0.00 0.00 0 -ATOM 250 O 1 1 1.042 2.809 4.412 0.00 0.00 0 -ATOM 251 H 1 1 1.045 3.676 4.842 0.00 0.00 0 -ATOM 252 H 1 1 1.896 2.461 4.735 0.00 0.00 0 -ATOM 253 O 1 1 0.983 4.991 1.142 0.00 0.00 0 -ATOM 254 H 1 1 0.694 4.084 1.417 0.00 0.00 0 -ATOM 255 H 1 1 0.353 5.571 1.659 0.00 0.00 0 -ATOM 256 O 1 1 -1.080 6.408 2.048 0.00 0.00 0 -ATOM 257 H 1 1 -1.942 5.922 2.003 0.00 0.00 0 -ATOM 258 H 1 1 -1.007 6.488 2.984 0.00 0.00 0 -ATOM 259 O 1 1 1.251 5.094 5.566 0.00 0.00 0 -ATOM 260 H 1 1 1.133 5.066 6.525 0.00 0.00 0 -ATOM 261 H 1 1 1.999 5.694 5.335 0.00 0.00 0 -ATOM 262 O 1 1 -0.932 6.657 4.677 0.00 0.00 0 -ATOM 263 H 1 1 -1.696 6.428 5.140 0.00 0.00 0 -ATOM 264 H 1 1 -0.265 6.193 5.111 0.00 0.00 0 -ATOM 265 O 1 1 3.481 1.298 1.469 0.00 0.00 0 -ATOM 266 H 1 1 3.429 1.156 0.506 0.00 0.00 0 -ATOM 267 H 1 1 3.365 0.390 1.755 0.00 0.00 0 -ATOM 268 O 1 1 5.769 2.431 2.113 0.00 0.00 0 -ATOM 269 H 1 1 4.854 2.104 1.978 0.00 0.00 0 -ATOM 270 H 1 1 5.536 3.331 1.717 0.00 0.00 0 -ATOM 271 O 1 1 3.511 1.483 5.328 0.00 0.00 0 -ATOM 272 H 1 1 3.432 1.434 6.338 0.00 0.00 0 -ATOM 273 H 1 1 4.266 2.074 5.242 0.00 0.00 0 -ATOM 274 O 1 1 5.810 2.848 4.813 0.00 0.00 0 -ATOM 275 H 1 1 5.754 2.952 3.813 0.00 0.00 0 -ATOM 276 H 1 1 5.993 3.762 5.005 0.00 0.00 0 -ATOM 277 O 1 1 5.640 4.769 1.159 0.00 0.00 0 -ATOM 278 H 1 1 5.757 4.841 0.194 0.00 0.00 0 -ATOM 279 H 1 1 6.304 5.363 1.573 0.00 0.00 0 -ATOM 280 O 1 1 3.452 6.223 1.846 0.00 0.00 0 -ATOM 281 H 1 1 2.595 5.842 1.604 0.00 0.00 0 -ATOM 282 H 1 1 4.155 5.645 1.457 0.00 0.00 0 -ATOM 283 O 1 1 5.618 5.776 5.187 0.00 0.00 0 -ATOM 284 H 1 1 5.685 5.601 6.163 0.00 0.00 0 -ATOM 285 H 1 1 6.497 6.106 4.972 0.00 0.00 0 -ATOM 286 O 1 1 3.316 6.687 4.385 0.00 0.00 0 -ATOM 287 H 1 1 3.532 6.473 3.329 0.00 0.00 0 -ATOM 288 H 1 1 4.175 6.224 4.685 0.00 0.00 0 -END -TITLE Step: 580 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.360 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.277 -6.689 -5.514 0.00 0.00 0 -ATOM 2 H 1 1 -4.568 -6.078 -5.198 0.00 0.00 0 -ATOM 3 H 1 1 -6.113 -6.249 -5.115 0.00 0.00 0 -ATOM 4 O 1 1 -3.314 -5.055 -4.747 0.00 0.00 0 -ATOM 5 H 1 1 -3.082 -4.905 -3.820 0.00 0.00 0 -ATOM 6 H 1 1 -3.595 -4.155 -5.009 0.00 0.00 0 -ATOM 7 O 1 1 -5.170 -6.189 -1.453 0.00 0.00 0 -ATOM 8 H 1 1 -6.056 -5.887 -1.619 0.00 0.00 0 -ATOM 9 H 1 1 -5.286 -6.452 -0.526 0.00 0.00 0 -ATOM 10 O 1 1 -2.941 -4.917 -2.175 0.00 0.00 0 -ATOM 11 H 1 1 -3.838 -5.413 -2.036 0.00 0.00 0 -ATOM 12 H 1 1 -3.321 -4.056 -2.045 0.00 0.00 0 -ATOM 13 O 1 1 -3.624 -2.299 -5.204 0.00 0.00 0 -ATOM 14 H 1 1 -2.746 -1.941 -4.981 0.00 0.00 0 -ATOM 15 H 1 1 -3.487 -2.266 -6.139 0.00 0.00 0 -ATOM 16 O 1 1 -5.883 -1.155 -4.727 0.00 0.00 0 -ATOM 17 H 1 1 -5.074 -1.628 -4.936 0.00 0.00 0 -ATOM 18 H 1 1 -5.815 -1.023 -3.699 0.00 0.00 0 -ATOM 19 O 1 1 -3.563 -2.311 -1.429 0.00 0.00 0 -ATOM 20 H 1 1 -2.595 -2.114 -1.565 0.00 0.00 0 -ATOM 21 H 1 1 -3.537 -2.399 -0.439 0.00 0.00 0 -ATOM 22 O 1 1 -5.636 -1.011 -2.175 0.00 0.00 0 -ATOM 23 H 1 1 -4.821 -1.469 -1.771 0.00 0.00 0 -ATOM 24 H 1 1 -6.266 -1.733 -1.877 0.00 0.00 0 -ATOM 25 O 1 1 -1.401 -6.599 -5.434 0.00 0.00 0 -ATOM 26 H 1 1 -2.200 -6.035 -5.259 0.00 0.00 0 -ATOM 27 H 1 1 -1.436 -6.618 -6.425 0.00 0.00 0 -ATOM 28 O 1 1 0.932 -5.352 -4.736 0.00 0.00 0 -ATOM 29 H 1 1 0.174 -5.899 -4.829 0.00 0.00 0 -ATOM 30 H 1 1 1.032 -5.430 -3.785 0.00 0.00 0 -ATOM 31 O 1 1 -1.140 -6.788 -1.067 0.00 0.00 0 -ATOM 32 H 1 1 -1.830 -6.171 -1.432 0.00 0.00 0 -ATOM 33 H 1 1 -1.265 -6.651 -0.037 0.00 0.00 0 -ATOM 34 O 1 1 1.221 -5.308 -2.042 0.00 0.00 0 -ATOM 35 H 1 1 0.524 -5.800 -1.512 0.00 0.00 0 -ATOM 36 H 1 1 2.059 -5.890 -1.815 0.00 0.00 0 -ATOM 37 O 1 1 0.976 -2.470 -5.337 0.00 0.00 0 -ATOM 38 H 1 1 0.919 -3.386 -4.923 0.00 0.00 0 -ATOM 39 H 1 1 0.829 -2.679 -6.303 0.00 0.00 0 -ATOM 40 O 1 1 -1.166 -1.137 -4.634 0.00 0.00 0 -ATOM 41 H 1 1 -0.357 -1.622 -4.803 0.00 0.00 0 -ATOM 42 H 1 1 -1.098 -1.263 -3.635 0.00 0.00 0 -ATOM 43 O 1 1 1.255 -2.643 -1.296 0.00 0.00 0 -ATOM 44 H 1 1 1.240 -3.599 -1.674 0.00 0.00 0 -ATOM 45 H 1 1 2.202 -2.398 -1.492 0.00 0.00 0 -ATOM 46 O 1 1 -1.118 -1.597 -1.794 0.00 0.00 0 -ATOM 47 H 1 1 -0.201 -1.986 -1.692 0.00 0.00 0 -ATOM 48 H 1 1 -0.916 -0.678 -1.522 0.00 0.00 0 -ATOM 49 O 1 1 3.439 -6.094 -5.447 0.00 0.00 0 -ATOM 50 H 1 1 2.536 -5.843 -5.210 0.00 0.00 0 -ATOM 51 H 1 1 3.426 -6.149 -6.471 0.00 0.00 0 -ATOM 52 O 1 1 5.881 -5.418 -4.826 0.00 0.00 0 -ATOM 53 H 1 1 4.963 -5.795 -5.031 0.00 0.00 0 -ATOM 54 H 1 1 5.728 -4.437 -4.978 0.00 0.00 0 -ATOM 55 O 1 1 3.427 -6.718 -1.128 0.00 0.00 0 -ATOM 56 H 1 1 3.500 -7.645 -1.295 0.00 0.00 0 -ATOM 57 H 1 1 3.356 -6.683 -0.132 0.00 0.00 0 -ATOM 58 O 1 1 5.713 -5.360 -1.940 0.00 0.00 0 -ATOM 59 H 1 1 5.757 -5.482 -2.905 0.00 0.00 0 -ATOM 60 H 1 1 4.842 -5.804 -1.704 0.00 0.00 0 -ATOM 61 O 1 1 5.551 -2.451 -5.780 0.00 0.00 0 -ATOM 62 H 1 1 6.264 -2.006 -5.335 0.00 0.00 0 -ATOM 63 H 1 1 4.808 -1.917 -5.458 0.00 0.00 0 -ATOM 64 O 1 1 3.481 -1.182 -4.713 0.00 0.00 0 -ATOM 65 H 1 1 2.484 -1.423 -4.934 0.00 0.00 0 -ATOM 66 H 1 1 3.419 -1.466 -3.795 0.00 0.00 0 -ATOM 67 O 1 1 6.067 -2.752 -1.258 0.00 0.00 0 -ATOM 68 H 1 1 6.048 -3.726 -1.293 0.00 0.00 0 -ATOM 69 H 1 1 5.927 -2.799 -0.330 0.00 0.00 0 -ATOM 70 O 1 1 3.819 -1.776 -1.845 0.00 0.00 0 -ATOM 71 H 1 1 4.675 -2.167 -1.675 0.00 0.00 0 -ATOM 72 H 1 1 3.886 -0.876 -1.468 0.00 0.00 0 -ATOM 73 O 1 1 -5.754 1.481 -5.421 0.00 0.00 0 -ATOM 74 H 1 1 -5.772 0.520 -5.315 0.00 0.00 0 -ATOM 75 H 1 1 -5.697 1.445 -6.376 0.00 0.00 0 -ATOM 76 O 1 1 -3.804 2.746 -4.313 0.00 0.00 0 -ATOM 77 H 1 1 -4.523 2.228 -4.698 0.00 0.00 0 -ATOM 78 H 1 1 -3.049 2.277 -4.742 0.00 0.00 0 -ATOM 79 O 1 1 -5.974 1.555 -1.272 0.00 0.00 0 -ATOM 80 H 1 1 -5.904 0.661 -1.716 0.00 0.00 0 -ATOM 81 H 1 1 -6.748 1.923 -1.679 0.00 0.00 0 -ATOM 82 O 1 1 -3.004 2.905 -1.761 0.00 0.00 0 -ATOM 83 H 1 1 -3.273 2.959 -2.657 0.00 0.00 0 -ATOM 84 H 1 1 -3.836 2.458 -1.588 0.00 0.00 0 -ATOM 85 O 1 1 -3.057 5.306 -5.121 0.00 0.00 0 -ATOM 86 H 1 1 -3.246 4.349 -4.871 0.00 0.00 0 -ATOM 87 H 1 1 -3.991 5.704 -4.978 0.00 0.00 0 -ATOM 88 O 1 1 -5.487 6.448 -4.736 0.00 0.00 0 -ATOM 89 H 1 1 -5.347 7.454 -5.040 0.00 0.00 0 -ATOM 90 H 1 1 -5.224 6.490 -3.769 0.00 0.00 0 -ATOM 91 O 1 1 -3.017 5.437 -0.765 0.00 0.00 0 -ATOM 92 H 1 1 -2.992 4.542 -1.155 0.00 0.00 0 -ATOM 93 H 1 1 -2.042 5.692 -1.005 0.00 0.00 0 -ATOM 94 O 1 1 -5.211 6.882 -2.201 0.00 0.00 0 -ATOM 95 H 1 1 -5.211 7.872 -1.966 0.00 0.00 0 -ATOM 96 H 1 1 -4.445 6.478 -1.640 0.00 0.00 0 -ATOM 97 O 1 1 -1.629 1.352 -5.531 0.00 0.00 0 -ATOM 98 H 1 1 -1.398 0.411 -5.164 0.00 0.00 0 -ATOM 99 H 1 1 -1.573 1.137 -6.542 0.00 0.00 0 -ATOM 100 O 1 1 1.026 2.377 -4.854 0.00 0.00 0 -ATOM 101 H 1 1 0.147 2.139 -5.185 0.00 0.00 0 -ATOM 102 H 1 1 1.023 3.344 -5.193 0.00 0.00 0 -ATOM 103 O 1 1 -0.751 1.082 -1.389 0.00 0.00 0 -ATOM 104 H 1 1 -1.409 1.815 -1.565 0.00 0.00 0 -ATOM 105 H 1 1 0.115 1.606 -1.594 0.00 0.00 0 -ATOM 106 O 1 1 1.362 2.340 -2.061 0.00 0.00 0 -ATOM 107 H 1 1 1.437 2.562 -2.979 0.00 0.00 0 -ATOM 108 H 1 1 1.370 3.267 -1.633 0.00 0.00 0 -ATOM 109 O 1 1 1.236 5.102 -5.247 0.00 0.00 0 -ATOM 110 H 1 1 0.619 5.597 -4.800 0.00 0.00 0 -ATOM 111 H 1 1 1.999 5.679 -5.038 0.00 0.00 0 -ATOM 112 O 1 1 -0.821 6.635 -4.447 0.00 0.00 0 -ATOM 113 H 1 1 -0.964 7.508 -4.722 0.00 0.00 0 -ATOM 114 H 1 1 -1.630 6.112 -4.655 0.00 0.00 0 -ATOM 115 O 1 1 1.365 4.915 -1.327 0.00 0.00 0 -ATOM 116 H 1 1 0.464 5.329 -1.560 0.00 0.00 0 -ATOM 117 H 1 1 1.208 5.029 -0.277 0.00 0.00 0 -ATOM 118 O 1 1 -0.802 6.277 -1.700 0.00 0.00 0 -ATOM 119 H 1 1 -0.800 7.272 -1.323 0.00 0.00 0 -ATOM 120 H 1 1 -0.868 6.521 -2.667 0.00 0.00 0 -ATOM 121 O 1 1 3.527 1.546 -5.378 0.00 0.00 0 -ATOM 122 H 1 1 3.555 0.700 -4.844 0.00 0.00 0 -ATOM 123 H 1 1 2.575 1.719 -5.138 0.00 0.00 0 -ATOM 124 O 1 1 5.642 3.005 -4.653 0.00 0.00 0 -ATOM 125 H 1 1 6.442 2.512 -4.987 0.00 0.00 0 -ATOM 126 H 1 1 4.930 2.509 -5.117 0.00 0.00 0 -ATOM 127 O 1 1 3.520 0.941 -1.099 0.00 0.00 0 -ATOM 128 H 1 1 2.652 1.159 -1.536 0.00 0.00 0 -ATOM 129 H 1 1 4.101 1.740 -1.429 0.00 0.00 0 -ATOM 130 O 1 1 5.205 2.851 -1.993 0.00 0.00 0 -ATOM 131 H 1 1 5.345 3.004 -2.995 0.00 0.00 0 -ATOM 132 H 1 1 5.433 3.789 -1.739 0.00 0.00 0 -ATOM 133 O 1 1 5.569 5.517 -5.533 0.00 0.00 0 -ATOM 134 H 1 1 6.360 5.837 -5.114 0.00 0.00 0 -ATOM 135 H 1 1 5.660 4.574 -5.227 0.00 0.00 0 -ATOM 136 O 1 1 3.215 6.678 -5.022 0.00 0.00 0 -ATOM 137 H 1 1 3.358 7.630 -5.193 0.00 0.00 0 -ATOM 138 H 1 1 4.004 6.313 -5.359 0.00 0.00 0 -ATOM 139 O 1 1 5.891 5.306 -1.619 0.00 0.00 0 -ATOM 140 H 1 1 6.606 5.743 -2.099 0.00 0.00 0 -ATOM 141 H 1 1 5.123 5.833 -1.768 0.00 0.00 0 -ATOM 142 O 1 1 3.514 6.392 -1.951 0.00 0.00 0 -ATOM 143 H 1 1 2.765 5.753 -1.711 0.00 0.00 0 -ATOM 144 H 1 1 3.182 6.588 -2.820 0.00 0.00 0 -ATOM 145 O 1 1 -5.776 -6.998 1.026 0.00 0.00 0 -ATOM 146 H 1 1 -6.536 -6.555 1.435 0.00 0.00 0 -ATOM 147 H 1 1 -5.791 -7.918 1.499 0.00 0.00 0 -ATOM 148 O 1 1 -3.345 -5.060 1.722 0.00 0.00 0 -ATOM 149 H 1 1 -4.113 -5.684 1.528 0.00 0.00 0 -ATOM 150 H 1 1 -2.584 -5.727 1.647 0.00 0.00 0 -ATOM 151 O 1 1 -5.585 -6.334 5.100 0.00 0.00 0 -ATOM 152 H 1 1 -5.539 -6.441 6.032 0.00 0.00 0 -ATOM 153 H 1 1 -6.455 -5.810 5.027 0.00 0.00 0 -ATOM 154 O 1 1 -3.474 -4.860 4.353 0.00 0.00 0 -ATOM 155 H 1 1 -3.583 -4.748 3.419 0.00 0.00 0 -ATOM 156 H 1 1 -4.242 -5.423 4.466 0.00 0.00 0 -ATOM 157 O 1 1 -3.661 -2.604 1.328 0.00 0.00 0 -ATOM 158 H 1 1 -3.502 -3.572 1.609 0.00 0.00 0 -ATOM 159 H 1 1 -2.767 -2.312 1.600 0.00 0.00 0 -ATOM 160 O 1 1 -5.963 -1.464 1.995 0.00 0.00 0 -ATOM 161 H 1 1 -5.277 -1.891 1.462 0.00 0.00 0 -ATOM 162 H 1 1 -5.865 -0.574 1.711 0.00 0.00 0 -ATOM 163 O 1 1 -3.434 -2.540 5.448 0.00 0.00 0 -ATOM 164 H 1 1 -3.465 -3.476 5.132 0.00 0.00 0 -ATOM 165 H 1 1 -2.463 -2.403 5.276 0.00 0.00 0 -ATOM 166 O 1 1 -5.860 -1.579 4.498 0.00 0.00 0 -ATOM 167 H 1 1 -5.732 -1.583 3.513 0.00 0.00 0 -ATOM 168 H 1 1 -5.002 -2.036 4.857 0.00 0.00 0 -ATOM 169 O 1 1 -1.382 -6.674 1.554 0.00 0.00 0 -ATOM 170 H 1 1 -0.525 -6.304 1.831 0.00 0.00 0 -ATOM 171 H 1 1 -1.221 -7.621 1.747 0.00 0.00 0 -ATOM 172 O 1 1 1.093 -5.386 2.002 0.00 0.00 0 -ATOM 173 H 1 1 1.223 -5.224 2.977 0.00 0.00 0 -ATOM 174 H 1 1 1.952 -5.914 1.920 0.00 0.00 0 -ATOM 175 O 1 1 -1.255 -6.147 5.235 0.00 0.00 0 -ATOM 176 H 1 1 -2.005 -5.617 4.865 0.00 0.00 0 -ATOM 177 H 1 1 -1.303 -7.009 4.740 0.00 0.00 0 -ATOM 178 O 1 1 1.163 -5.258 4.672 0.00 0.00 0 -ATOM 179 H 1 1 0.332 -5.630 5.036 0.00 0.00 0 -ATOM 180 H 1 1 1.199 -4.351 5.056 0.00 0.00 0 -ATOM 181 O 1 1 0.888 -2.619 1.267 0.00 0.00 0 -ATOM 182 H 1 1 0.825 -2.788 0.284 0.00 0.00 0 -ATOM 183 H 1 1 0.713 -3.507 1.432 0.00 0.00 0 -ATOM 184 O 1 1 -1.305 -1.544 2.241 0.00 0.00 0 -ATOM 185 H 1 1 -0.441 -1.876 1.951 0.00 0.00 0 -ATOM 186 H 1 1 -1.122 -0.685 1.860 0.00 0.00 0 -ATOM 187 O 1 1 0.854 -2.758 5.427 0.00 0.00 0 -ATOM 188 H 1 1 0.075 -2.189 5.239 0.00 0.00 0 -ATOM 189 H 1 1 1.551 -2.048 5.101 0.00 0.00 0 -ATOM 190 O 1 1 -0.941 -1.086 4.824 0.00 0.00 0 -ATOM 191 H 1 1 -1.286 -1.085 3.858 0.00 0.00 0 -ATOM 192 H 1 1 -1.138 -0.163 4.920 0.00 0.00 0 -ATOM 193 O 1 1 3.419 -6.793 1.438 0.00 0.00 0 -ATOM 194 H 1 1 4.295 -6.466 1.732 0.00 0.00 0 -ATOM 195 H 1 1 3.417 -7.701 1.682 0.00 0.00 0 -ATOM 196 O 1 1 5.697 -5.604 2.109 0.00 0.00 0 -ATOM 197 H 1 1 5.743 -5.309 3.075 0.00 0.00 0 -ATOM 198 H 1 1 5.751 -4.665 1.779 0.00 0.00 0 -ATOM 199 O 1 1 3.454 -6.423 5.331 0.00 0.00 0 -ATOM 200 H 1 1 2.608 -6.062 5.057 0.00 0.00 0 -ATOM 201 H 1 1 3.316 -7.357 4.947 0.00 0.00 0 -ATOM 202 O 1 1 5.812 -4.998 4.703 0.00 0.00 0 -ATOM 203 H 1 1 5.109 -5.428 5.174 0.00 0.00 0 -ATOM 204 H 1 1 5.566 -3.996 4.756 0.00 0.00 0 -ATOM 205 O 1 1 5.466 -2.984 1.369 0.00 0.00 0 -ATOM 206 H 1 1 6.262 -2.414 1.797 0.00 0.00 0 -ATOM 207 H 1 1 4.785 -2.299 1.564 0.00 0.00 0 -ATOM 208 O 1 1 3.071 -1.278 2.154 0.00 0.00 0 -ATOM 209 H 1 1 2.256 -1.747 1.906 0.00 0.00 0 -ATOM 210 H 1 1 2.918 -1.219 3.159 0.00 0.00 0 -ATOM 211 O 1 1 5.328 -2.499 5.099 0.00 0.00 0 -ATOM 212 H 1 1 5.434 -2.498 6.114 0.00 0.00 0 -ATOM 213 H 1 1 6.238 -2.147 4.872 0.00 0.00 0 -ATOM 214 O 1 1 2.802 -1.254 4.761 0.00 0.00 0 -ATOM 215 H 1 1 3.555 -1.832 4.971 0.00 0.00 0 -ATOM 216 H 1 1 3.181 -0.378 5.090 0.00 0.00 0 -ATOM 217 O 1 1 -5.532 1.183 1.312 0.00 0.00 0 -ATOM 218 H 1 1 -5.632 1.298 0.317 0.00 0.00 0 -ATOM 219 H 1 1 -6.290 1.690 1.595 0.00 0.00 0 -ATOM 220 O 1 1 -3.352 2.341 2.119 0.00 0.00 0 -ATOM 221 H 1 1 -4.159 1.848 1.812 0.00 0.00 0 -ATOM 222 H 1 1 -2.686 1.769 1.651 0.00 0.00 0 -ATOM 223 O 1 1 -5.630 1.129 5.289 0.00 0.00 0 -ATOM 224 H 1 1 -5.887 0.211 5.043 0.00 0.00 0 -ATOM 225 H 1 1 -6.375 1.581 4.905 0.00 0.00 0 -ATOM 226 O 1 1 -3.551 2.894 4.687 0.00 0.00 0 -ATOM 227 H 1 1 -3.662 2.825 3.671 0.00 0.00 0 -ATOM 228 H 1 1 -4.161 2.223 4.942 0.00 0.00 0 -ATOM 229 O 1 1 -3.541 5.099 1.742 0.00 0.00 0 -ATOM 230 H 1 1 -3.456 5.234 0.781 0.00 0.00 0 -ATOM 231 H 1 1 -3.434 4.110 1.782 0.00 0.00 0 -ATOM 232 O 1 1 -5.750 6.321 2.174 0.00 0.00 0 -ATOM 233 H 1 1 -4.991 5.687 2.083 0.00 0.00 0 -ATOM 234 H 1 1 -5.778 6.395 3.106 0.00 0.00 0 -ATOM 235 O 1 1 -3.166 5.377 5.627 0.00 0.00 0 -ATOM 236 H 1 1 -3.160 5.322 6.618 0.00 0.00 0 -ATOM 237 H 1 1 -3.127 4.416 5.408 0.00 0.00 0 -ATOM 238 O 1 1 -5.468 6.501 4.815 0.00 0.00 0 -ATOM 239 H 1 1 -5.612 7.417 5.120 0.00 0.00 0 -ATOM 240 H 1 1 -4.612 6.339 5.144 0.00 0.00 0 -ATOM 241 O 1 1 -1.130 0.844 1.106 0.00 0.00 0 -ATOM 242 H 1 1 -1.061 0.716 0.124 0.00 0.00 0 -ATOM 243 H 1 1 -0.387 1.542 1.328 0.00 0.00 0 -ATOM 244 O 1 1 0.836 2.397 1.972 0.00 0.00 0 -ATOM 245 H 1 1 0.859 2.532 3.070 0.00 0.00 0 -ATOM 246 H 1 1 1.839 2.272 1.902 0.00 0.00 0 -ATOM 247 O 1 1 -1.516 1.322 5.170 0.00 0.00 0 -ATOM 248 H 1 1 -2.176 2.047 5.011 0.00 0.00 0 -ATOM 249 H 1 1 -0.736 1.882 4.981 0.00 0.00 0 -ATOM 250 O 1 1 1.029 2.798 4.419 0.00 0.00 0 -ATOM 251 H 1 1 1.077 3.717 4.854 0.00 0.00 0 -ATOM 252 H 1 1 1.902 2.427 4.760 0.00 0.00 0 -ATOM 253 O 1 1 1.001 5.001 1.139 0.00 0.00 0 -ATOM 254 H 1 1 0.669 4.112 1.416 0.00 0.00 0 -ATOM 255 H 1 1 0.370 5.587 1.707 0.00 0.00 0 -ATOM 256 O 1 1 -1.098 6.431 2.052 0.00 0.00 0 -ATOM 257 H 1 1 -1.932 5.924 1.980 0.00 0.00 0 -ATOM 258 H 1 1 -0.978 6.434 3.065 0.00 0.00 0 -ATOM 259 O 1 1 1.235 5.076 5.561 0.00 0.00 0 -ATOM 260 H 1 1 1.149 5.128 6.562 0.00 0.00 0 -ATOM 261 H 1 1 1.973 5.738 5.362 0.00 0.00 0 -ATOM 262 O 1 1 -0.940 6.662 4.684 0.00 0.00 0 -ATOM 263 H 1 1 -1.736 6.352 5.236 0.00 0.00 0 -ATOM 264 H 1 1 -0.150 6.284 5.143 0.00 0.00 0 -ATOM 265 O 1 1 3.490 1.295 1.480 0.00 0.00 0 -ATOM 266 H 1 1 3.433 1.215 0.503 0.00 0.00 0 -ATOM 267 H 1 1 3.396 0.376 1.742 0.00 0.00 0 -ATOM 268 O 1 1 5.769 2.446 2.117 0.00 0.00 0 -ATOM 269 H 1 1 4.854 2.057 1.989 0.00 0.00 0 -ATOM 270 H 1 1 5.567 3.354 1.738 0.00 0.00 0 -ATOM 271 O 1 1 3.514 1.493 5.340 0.00 0.00 0 -ATOM 272 H 1 1 3.410 1.507 6.348 0.00 0.00 0 -ATOM 273 H 1 1 4.304 2.130 5.294 0.00 0.00 0 -ATOM 274 O 1 1 5.817 2.832 4.808 0.00 0.00 0 -ATOM 275 H 1 1 5.784 2.922 3.832 0.00 0.00 0 -ATOM 276 H 1 1 5.937 3.771 4.990 0.00 0.00 0 -ATOM 277 O 1 1 5.636 4.760 1.154 0.00 0.00 0 -ATOM 278 H 1 1 5.802 4.830 0.194 0.00 0.00 0 -ATOM 279 H 1 1 6.320 5.354 1.494 0.00 0.00 0 -ATOM 280 O 1 1 3.460 6.207 1.861 0.00 0.00 0 -ATOM 281 H 1 1 2.628 5.844 1.632 0.00 0.00 0 -ATOM 282 H 1 1 4.163 5.596 1.402 0.00 0.00 0 -ATOM 283 O 1 1 5.623 5.789 5.205 0.00 0.00 0 -ATOM 284 H 1 1 5.654 5.643 6.200 0.00 0.00 0 -ATOM 285 H 1 1 6.518 6.096 5.018 0.00 0.00 0 -ATOM 286 O 1 1 3.320 6.680 4.391 0.00 0.00 0 -ATOM 287 H 1 1 3.523 6.447 3.434 0.00 0.00 0 -ATOM 288 H 1 1 4.120 6.252 4.641 0.00 0.00 0 -END -TITLE Step: 590 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.384 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.271 -6.695 -5.528 0.00 0.00 0 -ATOM 2 H 1 1 -4.553 -6.009 -5.240 0.00 0.00 0 -ATOM 3 H 1 1 -6.052 -6.242 -5.121 0.00 0.00 0 -ATOM 4 O 1 1 -3.338 -5.058 -4.747 0.00 0.00 0 -ATOM 5 H 1 1 -3.014 -4.968 -3.819 0.00 0.00 0 -ATOM 6 H 1 1 -3.655 -4.203 -5.009 0.00 0.00 0 -ATOM 7 O 1 1 -5.158 -6.194 -1.448 0.00 0.00 0 -ATOM 8 H 1 1 -6.024 -5.894 -1.623 0.00 0.00 0 -ATOM 9 H 1 1 -5.278 -6.463 -0.541 0.00 0.00 0 -ATOM 10 O 1 1 -2.955 -4.914 -2.178 0.00 0.00 0 -ATOM 11 H 1 1 -3.804 -5.404 -2.001 0.00 0.00 0 -ATOM 12 H 1 1 -3.339 -4.027 -2.056 0.00 0.00 0 -ATOM 13 O 1 1 -3.619 -2.300 -5.225 0.00 0.00 0 -ATOM 14 H 1 1 -2.785 -1.871 -4.985 0.00 0.00 0 -ATOM 15 H 1 1 -3.472 -2.296 -6.190 0.00 0.00 0 -ATOM 16 O 1 1 -5.875 -1.154 -4.731 0.00 0.00 0 -ATOM 17 H 1 1 -5.033 -1.647 -4.862 0.00 0.00 0 -ATOM 18 H 1 1 -5.800 -0.999 -3.689 0.00 0.00 0 -ATOM 19 O 1 1 -3.577 -2.319 -1.423 0.00 0.00 0 -ATOM 20 H 1 1 -2.608 -2.098 -1.558 0.00 0.00 0 -ATOM 21 H 1 1 -3.569 -2.344 -0.434 0.00 0.00 0 -ATOM 22 O 1 1 -5.635 -1.005 -2.177 0.00 0.00 0 -ATOM 23 H 1 1 -4.869 -1.426 -1.767 0.00 0.00 0 -ATOM 24 H 1 1 -6.282 -1.757 -1.851 0.00 0.00 0 -ATOM 25 O 1 1 -1.400 -6.596 -5.449 0.00 0.00 0 -ATOM 26 H 1 1 -2.138 -5.962 -5.260 0.00 0.00 0 -ATOM 27 H 1 1 -1.425 -6.598 -6.421 0.00 0.00 0 -ATOM 28 O 1 1 0.939 -5.363 -4.738 0.00 0.00 0 -ATOM 29 H 1 1 0.178 -5.943 -4.884 0.00 0.00 0 -ATOM 30 H 1 1 1.024 -5.488 -3.786 0.00 0.00 0 -ATOM 31 O 1 1 -1.138 -6.784 -1.072 0.00 0.00 0 -ATOM 32 H 1 1 -1.837 -6.167 -1.482 0.00 0.00 0 -ATOM 33 H 1 1 -1.287 -6.653 -0.102 0.00 0.00 0 -ATOM 34 O 1 1 1.235 -5.308 -2.046 0.00 0.00 0 -ATOM 35 H 1 1 0.564 -5.806 -1.534 0.00 0.00 0 -ATOM 36 H 1 1 2.039 -5.918 -1.812 0.00 0.00 0 -ATOM 37 O 1 1 0.979 -2.471 -5.341 0.00 0.00 0 -ATOM 38 H 1 1 0.911 -3.339 -4.958 0.00 0.00 0 -ATOM 39 H 1 1 0.815 -2.677 -6.309 0.00 0.00 0 -ATOM 40 O 1 1 -1.191 -1.131 -4.626 0.00 0.00 0 -ATOM 41 H 1 1 -0.365 -1.659 -4.873 0.00 0.00 0 -ATOM 42 H 1 1 -1.111 -1.240 -3.711 0.00 0.00 0 -ATOM 43 O 1 1 1.252 -2.648 -1.302 0.00 0.00 0 -ATOM 44 H 1 1 1.249 -3.630 -1.605 0.00 0.00 0 -ATOM 45 H 1 1 2.210 -2.376 -1.475 0.00 0.00 0 -ATOM 46 O 1 1 -1.105 -1.604 -1.791 0.00 0.00 0 -ATOM 47 H 1 1 -0.204 -1.916 -1.671 0.00 0.00 0 -ATOM 48 H 1 1 -0.893 -0.683 -1.563 0.00 0.00 0 -ATOM 49 O 1 1 3.448 -6.099 -5.466 0.00 0.00 0 -ATOM 50 H 1 1 2.526 -5.845 -5.249 0.00 0.00 0 -ATOM 51 H 1 1 3.381 -6.145 -6.415 0.00 0.00 0 -ATOM 52 O 1 1 5.884 -5.413 -4.830 0.00 0.00 0 -ATOM 53 H 1 1 5.024 -5.743 -5.047 0.00 0.00 0 -ATOM 54 H 1 1 5.788 -4.453 -5.045 0.00 0.00 0 -ATOM 55 O 1 1 3.417 -6.707 -1.136 0.00 0.00 0 -ATOM 56 H 1 1 3.502 -7.640 -1.240 0.00 0.00 0 -ATOM 57 H 1 1 3.348 -6.661 -0.174 0.00 0.00 0 -ATOM 58 O 1 1 5.720 -5.374 -1.940 0.00 0.00 0 -ATOM 59 H 1 1 5.790 -5.453 -2.895 0.00 0.00 0 -ATOM 60 H 1 1 4.819 -5.754 -1.743 0.00 0.00 0 -ATOM 61 O 1 1 5.549 -2.434 -5.788 0.00 0.00 0 -ATOM 62 H 1 1 6.297 -1.978 -5.278 0.00 0.00 0 -ATOM 63 H 1 1 4.748 -1.874 -5.468 0.00 0.00 0 -ATOM 64 O 1 1 3.473 -1.189 -4.727 0.00 0.00 0 -ATOM 65 H 1 1 2.523 -1.443 -4.983 0.00 0.00 0 -ATOM 66 H 1 1 3.363 -1.408 -3.721 0.00 0.00 0 -ATOM 67 O 1 1 6.080 -2.747 -1.251 0.00 0.00 0 -ATOM 68 H 1 1 5.975 -3.716 -1.385 0.00 0.00 0 -ATOM 69 H 1 1 5.857 -2.803 -0.266 0.00 0.00 0 -ATOM 70 O 1 1 3.815 -1.775 -1.858 0.00 0.00 0 -ATOM 71 H 1 1 4.769 -2.213 -1.621 0.00 0.00 0 -ATOM 72 H 1 1 3.879 -0.845 -1.443 0.00 0.00 0 -ATOM 73 O 1 1 -5.761 1.500 -5.439 0.00 0.00 0 -ATOM 74 H 1 1 -5.781 0.465 -5.278 0.00 0.00 0 -ATOM 75 H 1 1 -5.662 1.413 -6.374 0.00 0.00 0 -ATOM 76 O 1 1 -3.789 2.747 -4.326 0.00 0.00 0 -ATOM 77 H 1 1 -4.543 2.178 -4.615 0.00 0.00 0 -ATOM 78 H 1 1 -3.024 2.256 -4.794 0.00 0.00 0 -ATOM 79 O 1 1 -5.971 1.551 -1.258 0.00 0.00 0 -ATOM 80 H 1 1 -5.951 0.657 -1.656 0.00 0.00 0 -ATOM 81 H 1 1 -6.807 1.901 -1.691 0.00 0.00 0 -ATOM 82 O 1 1 -2.997 2.913 -1.753 0.00 0.00 0 -ATOM 83 H 1 1 -3.300 2.949 -2.698 0.00 0.00 0 -ATOM 84 H 1 1 -3.851 2.471 -1.625 0.00 0.00 0 -ATOM 85 O 1 1 -3.062 5.303 -5.148 0.00 0.00 0 -ATOM 86 H 1 1 -3.231 4.396 -4.867 0.00 0.00 0 -ATOM 87 H 1 1 -4.037 5.654 -4.964 0.00 0.00 0 -ATOM 88 O 1 1 -5.498 6.437 -4.734 0.00 0.00 0 -ATOM 89 H 1 1 -5.326 7.471 -5.065 0.00 0.00 0 -ATOM 90 H 1 1 -5.234 6.437 -3.751 0.00 0.00 0 -ATOM 91 O 1 1 -3.008 5.443 -0.761 0.00 0.00 0 -ATOM 92 H 1 1 -2.969 4.559 -1.149 0.00 0.00 0 -ATOM 93 H 1 1 -2.068 5.701 -1.023 0.00 0.00 0 -ATOM 94 O 1 1 -5.221 6.879 -2.207 0.00 0.00 0 -ATOM 95 H 1 1 -5.192 7.815 -1.932 0.00 0.00 0 -ATOM 96 H 1 1 -4.465 6.488 -1.658 0.00 0.00 0 -ATOM 97 O 1 1 -1.623 1.349 -5.528 0.00 0.00 0 -ATOM 98 H 1 1 -1.394 0.468 -5.185 0.00 0.00 0 -ATOM 99 H 1 1 -1.582 1.148 -6.505 0.00 0.00 0 -ATOM 100 O 1 1 1.009 2.392 -4.879 0.00 0.00 0 -ATOM 101 H 1 1 0.127 2.095 -5.217 0.00 0.00 0 -ATOM 102 H 1 1 1.045 3.319 -5.180 0.00 0.00 0 -ATOM 103 O 1 1 -0.768 1.084 -1.401 0.00 0.00 0 -ATOM 104 H 1 1 -1.384 1.857 -1.586 0.00 0.00 0 -ATOM 105 H 1 1 0.093 1.545 -1.610 0.00 0.00 0 -ATOM 106 O 1 1 1.359 2.342 -2.043 0.00 0.00 0 -ATOM 107 H 1 1 1.441 2.557 -3.040 0.00 0.00 0 -ATOM 108 H 1 1 1.358 3.296 -1.742 0.00 0.00 0 -ATOM 109 O 1 1 1.251 5.100 -5.271 0.00 0.00 0 -ATOM 110 H 1 1 0.587 5.616 -4.740 0.00 0.00 0 -ATOM 111 H 1 1 1.997 5.680 -5.079 0.00 0.00 0 -ATOM 112 O 1 1 -0.817 6.639 -4.457 0.00 0.00 0 -ATOM 113 H 1 1 -1.006 7.528 -4.796 0.00 0.00 0 -ATOM 114 H 1 1 -1.659 6.157 -4.624 0.00 0.00 0 -ATOM 115 O 1 1 1.372 4.905 -1.323 0.00 0.00 0 -ATOM 116 H 1 1 0.492 5.345 -1.562 0.00 0.00 0 -ATOM 117 H 1 1 1.216 5.006 -0.260 0.00 0.00 0 -ATOM 118 O 1 1 -0.789 6.288 -1.701 0.00 0.00 0 -ATOM 119 H 1 1 -0.828 7.188 -1.319 0.00 0.00 0 -ATOM 120 H 1 1 -0.888 6.504 -2.710 0.00 0.00 0 -ATOM 121 O 1 1 3.532 1.540 -5.394 0.00 0.00 0 -ATOM 122 H 1 1 3.554 0.706 -4.900 0.00 0.00 0 -ATOM 123 H 1 1 2.632 1.721 -5.149 0.00 0.00 0 -ATOM 124 O 1 1 5.639 3.002 -4.663 0.00 0.00 0 -ATOM 125 H 1 1 6.489 2.585 -4.954 0.00 0.00 0 -ATOM 126 H 1 1 4.913 2.474 -5.106 0.00 0.00 0 -ATOM 127 O 1 1 3.516 0.952 -1.098 0.00 0.00 0 -ATOM 128 H 1 1 2.686 1.253 -1.568 0.00 0.00 0 -ATOM 129 H 1 1 4.075 1.670 -1.441 0.00 0.00 0 -ATOM 130 O 1 1 5.202 2.821 -2.008 0.00 0.00 0 -ATOM 131 H 1 1 5.341 2.993 -2.995 0.00 0.00 0 -ATOM 132 H 1 1 5.494 3.735 -1.789 0.00 0.00 0 -ATOM 133 O 1 1 5.563 5.513 -5.544 0.00 0.00 0 -ATOM 134 H 1 1 6.433 5.856 -5.188 0.00 0.00 0 -ATOM 135 H 1 1 5.646 4.581 -5.177 0.00 0.00 0 -ATOM 136 O 1 1 3.218 6.690 -5.020 0.00 0.00 0 -ATOM 137 H 1 1 3.377 7.636 -5.155 0.00 0.00 0 -ATOM 138 H 1 1 4.098 6.357 -5.402 0.00 0.00 0 -ATOM 139 O 1 1 5.885 5.303 -1.620 0.00 0.00 0 -ATOM 140 H 1 1 6.608 5.674 -2.141 0.00 0.00 0 -ATOM 141 H 1 1 5.071 5.841 -1.749 0.00 0.00 0 -ATOM 142 O 1 1 3.514 6.374 -1.948 0.00 0.00 0 -ATOM 143 H 1 1 2.773 5.730 -1.801 0.00 0.00 0 -ATOM 144 H 1 1 3.214 6.549 -2.827 0.00 0.00 0 -ATOM 145 O 1 1 -5.766 -7.006 1.023 0.00 0.00 0 -ATOM 146 H 1 1 -6.543 -6.556 1.508 0.00 0.00 0 -ATOM 147 H 1 1 -5.768 -7.926 1.495 0.00 0.00 0 -ATOM 148 O 1 1 -3.338 -5.042 1.729 0.00 0.00 0 -ATOM 149 H 1 1 -4.077 -5.666 1.511 0.00 0.00 0 -ATOM 150 H 1 1 -2.510 -5.659 1.626 0.00 0.00 0 -ATOM 151 O 1 1 -5.575 -6.341 5.125 0.00 0.00 0 -ATOM 152 H 1 1 -5.480 -6.460 6.048 0.00 0.00 0 -ATOM 153 H 1 1 -6.478 -5.829 4.975 0.00 0.00 0 -ATOM 154 O 1 1 -3.452 -4.844 4.346 0.00 0.00 0 -ATOM 155 H 1 1 -3.569 -4.692 3.409 0.00 0.00 0 -ATOM 156 H 1 1 -4.265 -5.457 4.497 0.00 0.00 0 -ATOM 157 O 1 1 -3.655 -2.588 1.311 0.00 0.00 0 -ATOM 158 H 1 1 -3.558 -3.535 1.673 0.00 0.00 0 -ATOM 159 H 1 1 -2.716 -2.405 1.549 0.00 0.00 0 -ATOM 160 O 1 1 -5.978 -1.475 2.005 0.00 0.00 0 -ATOM 161 H 1 1 -5.204 -1.917 1.469 0.00 0.00 0 -ATOM 162 H 1 1 -5.902 -0.522 1.705 0.00 0.00 0 -ATOM 163 O 1 1 -3.437 -2.541 5.456 0.00 0.00 0 -ATOM 164 H 1 1 -3.415 -3.490 5.181 0.00 0.00 0 -ATOM 165 H 1 1 -2.555 -2.400 5.230 0.00 0.00 0 -ATOM 166 O 1 1 -5.847 -1.582 4.515 0.00 0.00 0 -ATOM 167 H 1 1 -5.807 -1.617 3.492 0.00 0.00 0 -ATOM 168 H 1 1 -5.084 -2.034 4.810 0.00 0.00 0 -ATOM 169 O 1 1 -1.375 -6.680 1.527 0.00 0.00 0 -ATOM 170 H 1 1 -0.503 -6.290 1.827 0.00 0.00 0 -ATOM 171 H 1 1 -1.226 -7.631 1.764 0.00 0.00 0 -ATOM 172 O 1 1 1.099 -5.378 1.994 0.00 0.00 0 -ATOM 173 H 1 1 1.276 -5.192 2.947 0.00 0.00 0 -ATOM 174 H 1 1 1.874 -5.875 1.884 0.00 0.00 0 -ATOM 175 O 1 1 -1.253 -6.162 5.247 0.00 0.00 0 -ATOM 176 H 1 1 -1.983 -5.521 4.847 0.00 0.00 0 -ATOM 177 H 1 1 -1.291 -7.004 4.696 0.00 0.00 0 -ATOM 178 O 1 1 1.168 -5.246 4.687 0.00 0.00 0 -ATOM 179 H 1 1 0.349 -5.672 5.014 0.00 0.00 0 -ATOM 180 H 1 1 1.188 -4.303 5.075 0.00 0.00 0 -ATOM 181 O 1 1 0.886 -2.615 1.262 0.00 0.00 0 -ATOM 182 H 1 1 0.891 -2.714 0.322 0.00 0.00 0 -ATOM 183 H 1 1 0.686 -3.510 1.457 0.00 0.00 0 -ATOM 184 O 1 1 -1.316 -1.545 2.246 0.00 0.00 0 -ATOM 185 H 1 1 -0.400 -1.872 1.892 0.00 0.00 0 -ATOM 186 H 1 1 -1.136 -0.604 1.909 0.00 0.00 0 -ATOM 187 O 1 1 0.855 -2.769 5.451 0.00 0.00 0 -ATOM 188 H 1 1 0.073 -2.138 5.238 0.00 0.00 0 -ATOM 189 H 1 1 1.481 -2.065 5.060 0.00 0.00 0 -ATOM 190 O 1 1 -0.940 -1.093 4.841 0.00 0.00 0 -ATOM 191 H 1 1 -1.289 -1.110 3.921 0.00 0.00 0 -ATOM 192 H 1 1 -1.145 -0.117 4.953 0.00 0.00 0 -ATOM 193 O 1 1 3.429 -6.806 1.449 0.00 0.00 0 -ATOM 194 H 1 1 4.276 -6.433 1.743 0.00 0.00 0 -ATOM 195 H 1 1 3.406 -7.728 1.684 0.00 0.00 0 -ATOM 196 O 1 1 5.686 -5.603 2.129 0.00 0.00 0 -ATOM 197 H 1 1 5.734 -5.348 3.082 0.00 0.00 0 -ATOM 198 H 1 1 5.712 -4.718 1.758 0.00 0.00 0 -ATOM 199 O 1 1 3.442 -6.418 5.338 0.00 0.00 0 -ATOM 200 H 1 1 2.577 -6.013 5.013 0.00 0.00 0 -ATOM 201 H 1 1 3.357 -7.336 5.037 0.00 0.00 0 -ATOM 202 O 1 1 5.809 -5.007 4.704 0.00 0.00 0 -ATOM 203 H 1 1 5.088 -5.440 5.205 0.00 0.00 0 -ATOM 204 H 1 1 5.582 -4.047 4.795 0.00 0.00 0 -ATOM 205 O 1 1 5.449 -2.975 1.364 0.00 0.00 0 -ATOM 206 H 1 1 6.235 -2.449 1.750 0.00 0.00 0 -ATOM 207 H 1 1 4.747 -2.355 1.600 0.00 0.00 0 -ATOM 208 O 1 1 3.069 -1.282 2.154 0.00 0.00 0 -ATOM 209 H 1 1 2.263 -1.689 1.874 0.00 0.00 0 -ATOM 210 H 1 1 2.910 -1.216 3.108 0.00 0.00 0 -ATOM 211 O 1 1 5.315 -2.513 5.104 0.00 0.00 0 -ATOM 212 H 1 1 5.409 -2.484 6.036 0.00 0.00 0 -ATOM 213 H 1 1 6.223 -2.144 4.866 0.00 0.00 0 -ATOM 214 O 1 1 2.812 -1.257 4.770 0.00 0.00 0 -ATOM 215 H 1 1 3.558 -1.797 5.006 0.00 0.00 0 -ATOM 216 H 1 1 3.122 -0.381 5.062 0.00 0.00 0 -ATOM 217 O 1 1 -5.527 1.180 1.301 0.00 0.00 0 -ATOM 218 H 1 1 -5.621 1.351 0.317 0.00 0.00 0 -ATOM 219 H 1 1 -6.330 1.624 1.608 0.00 0.00 0 -ATOM 220 O 1 1 -3.357 2.342 2.130 0.00 0.00 0 -ATOM 221 H 1 1 -4.156 1.837 1.802 0.00 0.00 0 -ATOM 222 H 1 1 -2.675 1.784 1.698 0.00 0.00 0 -ATOM 223 O 1 1 -5.637 1.126 5.313 0.00 0.00 0 -ATOM 224 H 1 1 -5.874 0.227 5.073 0.00 0.00 0 -ATOM 225 H 1 1 -6.389 1.566 4.868 0.00 0.00 0 -ATOM 226 O 1 1 -3.534 2.906 4.696 0.00 0.00 0 -ATOM 227 H 1 1 -3.687 2.831 3.755 0.00 0.00 0 -ATOM 228 H 1 1 -4.232 2.205 4.996 0.00 0.00 0 -ATOM 229 O 1 1 -3.532 5.102 1.754 0.00 0.00 0 -ATOM 230 H 1 1 -3.475 5.298 0.726 0.00 0.00 0 -ATOM 231 H 1 1 -3.360 4.144 1.771 0.00 0.00 0 -ATOM 232 O 1 1 -5.746 6.330 2.184 0.00 0.00 0 -ATOM 233 H 1 1 -4.988 5.685 2.118 0.00 0.00 0 -ATOM 234 H 1 1 -5.857 6.377 3.150 0.00 0.00 0 -ATOM 235 O 1 1 -3.163 5.390 5.636 0.00 0.00 0 -ATOM 236 H 1 1 -3.179 5.278 6.646 0.00 0.00 0 -ATOM 237 H 1 1 -3.140 4.419 5.424 0.00 0.00 0 -ATOM 238 O 1 1 -5.493 6.501 4.824 0.00 0.00 0 -ATOM 239 H 1 1 -5.607 7.477 5.104 0.00 0.00 0 -ATOM 240 H 1 1 -4.572 6.248 5.135 0.00 0.00 0 -ATOM 241 O 1 1 -1.125 0.850 1.102 0.00 0.00 0 -ATOM 242 H 1 1 -1.053 0.752 0.133 0.00 0.00 0 -ATOM 243 H 1 1 -0.447 1.416 1.322 0.00 0.00 0 -ATOM 244 O 1 1 0.840 2.395 1.987 0.00 0.00 0 -ATOM 245 H 1 1 0.795 2.520 3.083 0.00 0.00 0 -ATOM 246 H 1 1 1.871 2.273 1.847 0.00 0.00 0 -ATOM 247 O 1 1 -1.518 1.306 5.188 0.00 0.00 0 -ATOM 248 H 1 1 -2.243 1.993 4.966 0.00 0.00 0 -ATOM 249 H 1 1 -0.732 1.807 4.955 0.00 0.00 0 -ATOM 250 O 1 1 1.018 2.788 4.426 0.00 0.00 0 -ATOM 251 H 1 1 1.103 3.741 4.852 0.00 0.00 0 -ATOM 252 H 1 1 1.859 2.404 4.760 0.00 0.00 0 -ATOM 253 O 1 1 1.014 5.013 1.139 0.00 0.00 0 -ATOM 254 H 1 1 0.680 4.145 1.412 0.00 0.00 0 -ATOM 255 H 1 1 0.406 5.561 1.679 0.00 0.00 0 -ATOM 256 O 1 1 -1.113 6.453 2.059 0.00 0.00 0 -ATOM 257 H 1 1 -1.936 5.938 1.965 0.00 0.00 0 -ATOM 258 H 1 1 -0.980 6.393 3.115 0.00 0.00 0 -ATOM 259 O 1 1 1.221 5.063 5.551 0.00 0.00 0 -ATOM 260 H 1 1 1.192 5.171 6.593 0.00 0.00 0 -ATOM 261 H 1 1 1.912 5.731 5.387 0.00 0.00 0 -ATOM 262 O 1 1 -0.951 6.668 4.693 0.00 0.00 0 -ATOM 263 H 1 1 -1.721 6.262 5.274 0.00 0.00 0 -ATOM 264 H 1 1 -0.080 6.359 5.158 0.00 0.00 0 -ATOM 265 O 1 1 3.501 1.301 1.493 0.00 0.00 0 -ATOM 266 H 1 1 3.454 1.234 0.488 0.00 0.00 0 -ATOM 267 H 1 1 3.414 0.318 1.719 0.00 0.00 0 -ATOM 268 O 1 1 5.766 2.458 2.122 0.00 0.00 0 -ATOM 269 H 1 1 4.886 1.988 1.975 0.00 0.00 0 -ATOM 270 H 1 1 5.627 3.376 1.743 0.00 0.00 0 -ATOM 271 O 1 1 3.519 1.510 5.355 0.00 0.00 0 -ATOM 272 H 1 1 3.419 1.572 6.305 0.00 0.00 0 -ATOM 273 H 1 1 4.308 2.114 5.317 0.00 0.00 0 -ATOM 274 O 1 1 5.823 2.819 4.798 0.00 0.00 0 -ATOM 275 H 1 1 5.806 2.847 3.840 0.00 0.00 0 -ATOM 276 H 1 1 5.873 3.778 4.976 0.00 0.00 0 -ATOM 277 O 1 1 5.628 4.754 1.148 0.00 0.00 0 -ATOM 278 H 1 1 5.854 4.837 0.189 0.00 0.00 0 -ATOM 279 H 1 1 6.356 5.352 1.430 0.00 0.00 0 -ATOM 280 O 1 1 3.475 6.192 1.874 0.00 0.00 0 -ATOM 281 H 1 1 2.604 5.783 1.608 0.00 0.00 0 -ATOM 282 H 1 1 4.099 5.589 1.406 0.00 0.00 0 -ATOM 283 O 1 1 5.623 5.797 5.223 0.00 0.00 0 -ATOM 284 H 1 1 5.647 5.710 6.199 0.00 0.00 0 -ATOM 285 H 1 1 6.580 6.091 5.067 0.00 0.00 0 -ATOM 286 O 1 1 3.318 6.673 4.395 0.00 0.00 0 -ATOM 287 H 1 1 3.464 6.441 3.523 0.00 0.00 0 -ATOM 288 H 1 1 4.153 6.254 4.671 0.00 0.00 0 -END -TITLE Step: 600 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.404 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.264 -6.697 -5.538 0.00 0.00 0 -ATOM 2 H 1 1 -4.570 -6.009 -5.305 0.00 0.00 0 -ATOM 3 H 1 1 -5.992 -6.243 -5.145 0.00 0.00 0 -ATOM 4 O 1 1 -3.361 -5.065 -4.747 0.00 0.00 0 -ATOM 5 H 1 1 -2.955 -5.016 -3.805 0.00 0.00 0 -ATOM 6 H 1 1 -3.703 -4.180 -4.987 0.00 0.00 0 -ATOM 7 O 1 1 -5.139 -6.201 -1.448 0.00 0.00 0 -ATOM 8 H 1 1 -6.083 -5.870 -1.637 0.00 0.00 0 -ATOM 9 H 1 1 -5.288 -6.494 -0.479 0.00 0.00 0 -ATOM 10 O 1 1 -2.971 -4.915 -2.178 0.00 0.00 0 -ATOM 11 H 1 1 -3.757 -5.407 -1.941 0.00 0.00 0 -ATOM 12 H 1 1 -3.330 -3.982 -2.036 0.00 0.00 0 -ATOM 13 O 1 1 -3.613 -2.303 -5.244 0.00 0.00 0 -ATOM 14 H 1 1 -2.817 -1.786 -4.964 0.00 0.00 0 -ATOM 15 H 1 1 -3.485 -2.333 -6.264 0.00 0.00 0 -ATOM 16 O 1 1 -5.870 -1.152 -4.728 0.00 0.00 0 -ATOM 17 H 1 1 -4.969 -1.680 -4.806 0.00 0.00 0 -ATOM 18 H 1 1 -5.794 -1.004 -3.747 0.00 0.00 0 -ATOM 19 O 1 1 -3.590 -2.330 -1.412 0.00 0.00 0 -ATOM 20 H 1 1 -2.627 -2.071 -1.562 0.00 0.00 0 -ATOM 21 H 1 1 -3.611 -2.290 -0.441 0.00 0.00 0 -ATOM 22 O 1 1 -5.644 -1.001 -2.176 0.00 0.00 0 -ATOM 23 H 1 1 -4.852 -1.399 -1.769 0.00 0.00 0 -ATOM 24 H 1 1 -6.262 -1.702 -1.845 0.00 0.00 0 -ATOM 25 O 1 1 -1.399 -6.597 -5.460 0.00 0.00 0 -ATOM 26 H 1 1 -2.083 -5.904 -5.258 0.00 0.00 0 -ATOM 27 H 1 1 -1.407 -6.564 -6.432 0.00 0.00 0 -ATOM 28 O 1 1 0.945 -5.373 -4.740 0.00 0.00 0 -ATOM 29 H 1 1 0.155 -5.976 -4.960 0.00 0.00 0 -ATOM 30 H 1 1 1.022 -5.516 -3.750 0.00 0.00 0 -ATOM 31 O 1 1 -1.140 -6.776 -1.081 0.00 0.00 0 -ATOM 32 H 1 1 -1.789 -6.191 -1.500 0.00 0.00 0 -ATOM 33 H 1 1 -1.317 -6.653 -0.174 0.00 0.00 0 -ATOM 34 O 1 1 1.253 -5.312 -2.045 0.00 0.00 0 -ATOM 35 H 1 1 0.608 -5.802 -1.581 0.00 0.00 0 -ATOM 36 H 1 1 1.976 -5.877 -1.821 0.00 0.00 0 -ATOM 37 O 1 1 0.980 -2.470 -5.344 0.00 0.00 0 -ATOM 38 H 1 1 0.913 -3.351 -5.002 0.00 0.00 0 -ATOM 39 H 1 1 0.833 -2.662 -6.304 0.00 0.00 0 -ATOM 40 O 1 1 -1.211 -1.125 -4.624 0.00 0.00 0 -ATOM 41 H 1 1 -0.395 -1.670 -4.942 0.00 0.00 0 -ATOM 42 H 1 1 -1.127 -1.230 -3.678 0.00 0.00 0 -ATOM 43 O 1 1 1.252 -2.658 -1.314 0.00 0.00 0 -ATOM 44 H 1 1 1.272 -3.592 -1.532 0.00 0.00 0 -ATOM 45 H 1 1 2.179 -2.370 -1.446 0.00 0.00 0 -ATOM 46 O 1 1 -1.093 -1.606 -1.792 0.00 0.00 0 -ATOM 47 H 1 1 -0.171 -1.902 -1.632 0.00 0.00 0 -ATOM 48 H 1 1 -0.896 -0.651 -1.615 0.00 0.00 0 -ATOM 49 O 1 1 3.454 -6.108 -5.477 0.00 0.00 0 -ATOM 50 H 1 1 2.518 -5.817 -5.286 0.00 0.00 0 -ATOM 51 H 1 1 3.344 -6.146 -6.431 0.00 0.00 0 -ATOM 52 O 1 1 5.895 -5.404 -4.829 0.00 0.00 0 -ATOM 53 H 1 1 5.001 -5.703 -5.094 0.00 0.00 0 -ATOM 54 H 1 1 5.835 -4.524 -5.127 0.00 0.00 0 -ATOM 55 O 1 1 3.404 -6.692 -1.149 0.00 0.00 0 -ATOM 56 H 1 1 3.511 -7.713 -1.206 0.00 0.00 0 -ATOM 57 H 1 1 3.361 -6.644 -0.157 0.00 0.00 0 -ATOM 58 O 1 1 5.729 -5.388 -1.940 0.00 0.00 0 -ATOM 59 H 1 1 5.802 -5.438 -2.904 0.00 0.00 0 -ATOM 60 H 1 1 4.832 -5.700 -1.789 0.00 0.00 0 -ATOM 61 O 1 1 5.549 -2.414 -5.788 0.00 0.00 0 -ATOM 62 H 1 1 6.305 -1.954 -5.256 0.00 0.00 0 -ATOM 63 H 1 1 4.738 -1.865 -5.466 0.00 0.00 0 -ATOM 64 O 1 1 3.458 -1.198 -4.735 0.00 0.00 0 -ATOM 65 H 1 1 2.634 -1.476 -5.041 0.00 0.00 0 -ATOM 66 H 1 1 3.352 -1.333 -3.749 0.00 0.00 0 -ATOM 67 O 1 1 6.093 -2.744 -1.238 0.00 0.00 0 -ATOM 68 H 1 1 5.919 -3.708 -1.508 0.00 0.00 0 -ATOM 69 H 1 1 5.812 -2.803 -0.230 0.00 0.00 0 -ATOM 70 O 1 1 3.814 -1.770 -1.868 0.00 0.00 0 -ATOM 71 H 1 1 4.775 -2.191 -1.609 0.00 0.00 0 -ATOM 72 H 1 1 3.866 -0.877 -1.446 0.00 0.00 0 -ATOM 73 O 1 1 -5.767 1.511 -5.447 0.00 0.00 0 -ATOM 74 H 1 1 -5.799 0.504 -5.239 0.00 0.00 0 -ATOM 75 H 1 1 -5.629 1.385 -6.464 0.00 0.00 0 -ATOM 76 O 1 1 -3.769 2.746 -4.338 0.00 0.00 0 -ATOM 77 H 1 1 -4.576 2.145 -4.555 0.00 0.00 0 -ATOM 78 H 1 1 -3.052 2.261 -4.808 0.00 0.00 0 -ATOM 79 O 1 1 -5.970 1.548 -1.246 0.00 0.00 0 -ATOM 80 H 1 1 -5.989 0.650 -1.596 0.00 0.00 0 -ATOM 81 H 1 1 -6.814 1.868 -1.655 0.00 0.00 0 -ATOM 82 O 1 1 -2.997 2.921 -1.749 0.00 0.00 0 -ATOM 83 H 1 1 -3.273 2.942 -2.764 0.00 0.00 0 -ATOM 84 H 1 1 -3.843 2.481 -1.607 0.00 0.00 0 -ATOM 85 O 1 1 -3.075 5.302 -5.171 0.00 0.00 0 -ATOM 86 H 1 1 -3.235 4.404 -4.840 0.00 0.00 0 -ATOM 87 H 1 1 -3.984 5.588 -4.974 0.00 0.00 0 -ATOM 88 O 1 1 -5.506 6.431 -4.733 0.00 0.00 0 -ATOM 89 H 1 1 -5.338 7.360 -5.045 0.00 0.00 0 -ATOM 90 H 1 1 -5.295 6.448 -3.753 0.00 0.00 0 -ATOM 91 O 1 1 -3.000 5.453 -0.759 0.00 0.00 0 -ATOM 92 H 1 1 -2.944 4.546 -1.151 0.00 0.00 0 -ATOM 93 H 1 1 -2.128 5.720 -1.046 0.00 0.00 0 -ATOM 94 O 1 1 -5.228 6.872 -2.212 0.00 0.00 0 -ATOM 95 H 1 1 -5.162 7.773 -1.890 0.00 0.00 0 -ATOM 96 H 1 1 -4.547 6.531 -1.698 0.00 0.00 0 -ATOM 97 O 1 1 -1.616 1.349 -5.524 0.00 0.00 0 -ATOM 98 H 1 1 -1.410 0.487 -5.199 0.00 0.00 0 -ATOM 99 H 1 1 -1.599 1.172 -6.444 0.00 0.00 0 -ATOM 100 O 1 1 0.989 2.401 -4.902 0.00 0.00 0 -ATOM 101 H 1 1 0.125 2.069 -5.224 0.00 0.00 0 -ATOM 102 H 1 1 1.058 3.312 -5.159 0.00 0.00 0 -ATOM 103 O 1 1 -0.786 1.088 -1.411 0.00 0.00 0 -ATOM 104 H 1 1 -1.338 1.841 -1.590 0.00 0.00 0 -ATOM 105 H 1 1 0.079 1.482 -1.644 0.00 0.00 0 -ATOM 106 O 1 1 1.358 2.347 -2.031 0.00 0.00 0 -ATOM 107 H 1 1 1.416 2.514 -3.025 0.00 0.00 0 -ATOM 108 H 1 1 1.360 3.310 -1.836 0.00 0.00 0 -ATOM 109 O 1 1 1.261 5.094 -5.288 0.00 0.00 0 -ATOM 110 H 1 1 0.547 5.631 -4.717 0.00 0.00 0 -ATOM 111 H 1 1 2.062 5.731 -5.124 0.00 0.00 0 -ATOM 112 O 1 1 -0.812 6.642 -4.462 0.00 0.00 0 -ATOM 113 H 1 1 -1.084 7.576 -4.884 0.00 0.00 0 -ATOM 114 H 1 1 -1.697 6.211 -4.626 0.00 0.00 0 -ATOM 115 O 1 1 1.376 4.895 -1.316 0.00 0.00 0 -ATOM 116 H 1 1 0.548 5.360 -1.549 0.00 0.00 0 -ATOM 117 H 1 1 1.251 4.970 -0.321 0.00 0.00 0 -ATOM 118 O 1 1 -0.774 6.298 -1.708 0.00 0.00 0 -ATOM 119 H 1 1 -0.851 7.144 -1.324 0.00 0.00 0 -ATOM 120 H 1 1 -0.897 6.476 -2.668 0.00 0.00 0 -ATOM 121 O 1 1 3.540 1.532 -5.405 0.00 0.00 0 -ATOM 122 H 1 1 3.580 0.679 -4.978 0.00 0.00 0 -ATOM 123 H 1 1 2.627 1.767 -5.159 0.00 0.00 0 -ATOM 124 O 1 1 5.637 3.000 -4.672 0.00 0.00 0 -ATOM 125 H 1 1 6.503 2.616 -4.927 0.00 0.00 0 -ATOM 126 H 1 1 4.920 2.433 -5.080 0.00 0.00 0 -ATOM 127 O 1 1 3.506 0.963 -1.096 0.00 0.00 0 -ATOM 128 H 1 1 2.742 1.347 -1.549 0.00 0.00 0 -ATOM 129 H 1 1 4.105 1.618 -1.457 0.00 0.00 0 -ATOM 130 O 1 1 5.204 2.794 -2.029 0.00 0.00 0 -ATOM 131 H 1 1 5.323 2.949 -2.963 0.00 0.00 0 -ATOM 132 H 1 1 5.538 3.694 -1.812 0.00 0.00 0 -ATOM 133 O 1 1 5.562 5.511 -5.552 0.00 0.00 0 -ATOM 134 H 1 1 6.475 5.872 -5.279 0.00 0.00 0 -ATOM 135 H 1 1 5.610 4.606 -5.147 0.00 0.00 0 -ATOM 136 O 1 1 3.224 6.703 -5.017 0.00 0.00 0 -ATOM 137 H 1 1 3.397 7.645 -5.103 0.00 0.00 0 -ATOM 138 H 1 1 4.156 6.383 -5.398 0.00 0.00 0 -ATOM 139 O 1 1 5.882 5.295 -1.617 0.00 0.00 0 -ATOM 140 H 1 1 6.599 5.637 -2.168 0.00 0.00 0 -ATOM 141 H 1 1 5.013 5.867 -1.749 0.00 0.00 0 -ATOM 142 O 1 1 3.510 6.358 -1.945 0.00 0.00 0 -ATOM 143 H 1 1 2.788 5.704 -1.853 0.00 0.00 0 -ATOM 144 H 1 1 3.259 6.525 -2.879 0.00 0.00 0 -ATOM 145 O 1 1 -5.756 -7.010 1.024 0.00 0.00 0 -ATOM 146 H 1 1 -6.510 -6.598 1.536 0.00 0.00 0 -ATOM 147 H 1 1 -5.754 -7.886 1.465 0.00 0.00 0 -ATOM 148 O 1 1 -3.332 -5.028 1.739 0.00 0.00 0 -ATOM 149 H 1 1 -4.000 -5.639 1.485 0.00 0.00 0 -ATOM 150 H 1 1 -2.487 -5.577 1.601 0.00 0.00 0 -ATOM 151 O 1 1 -5.567 -6.345 5.139 0.00 0.00 0 -ATOM 152 H 1 1 -5.444 -6.465 6.158 0.00 0.00 0 -ATOM 153 H 1 1 -6.430 -5.879 4.944 0.00 0.00 0 -ATOM 154 O 1 1 -3.432 -4.830 4.345 0.00 0.00 0 -ATOM 155 H 1 1 -3.534 -4.655 3.351 0.00 0.00 0 -ATOM 156 H 1 1 -4.237 -5.455 4.537 0.00 0.00 0 -ATOM 157 O 1 1 -3.648 -2.572 1.294 0.00 0.00 0 -ATOM 158 H 1 1 -3.627 -3.489 1.678 0.00 0.00 0 -ATOM 159 H 1 1 -2.690 -2.440 1.507 0.00 0.00 0 -ATOM 160 O 1 1 -5.991 -1.487 2.004 0.00 0.00 0 -ATOM 161 H 1 1 -5.161 -1.885 1.549 0.00 0.00 0 -ATOM 162 H 1 1 -5.915 -0.511 1.717 0.00 0.00 0 -ATOM 163 O 1 1 -3.444 -2.545 5.465 0.00 0.00 0 -ATOM 164 H 1 1 -3.395 -3.513 5.210 0.00 0.00 0 -ATOM 165 H 1 1 -2.557 -2.344 5.153 0.00 0.00 0 -ATOM 166 O 1 1 -5.843 -1.584 4.530 0.00 0.00 0 -ATOM 167 H 1 1 -5.873 -1.639 3.506 0.00 0.00 0 -ATOM 168 H 1 1 -5.069 -2.057 4.769 0.00 0.00 0 -ATOM 169 O 1 1 -1.365 -6.682 1.502 0.00 0.00 0 -ATOM 170 H 1 1 -0.510 -6.294 1.794 0.00 0.00 0 -ATOM 171 H 1 1 -1.234 -7.660 1.762 0.00 0.00 0 -ATOM 172 O 1 1 1.098 -5.367 1.988 0.00 0.00 0 -ATOM 173 H 1 1 1.304 -5.155 2.915 0.00 0.00 0 -ATOM 174 H 1 1 1.890 -5.889 1.808 0.00 0.00 0 -ATOM 175 O 1 1 -1.254 -6.175 5.254 0.00 0.00 0 -ATOM 176 H 1 1 -1.907 -5.522 4.859 0.00 0.00 0 -ATOM 177 H 1 1 -1.294 -6.945 4.702 0.00 0.00 0 -ATOM 178 O 1 1 1.176 -5.234 4.699 0.00 0.00 0 -ATOM 179 H 1 1 0.337 -5.675 4.999 0.00 0.00 0 -ATOM 180 H 1 1 1.120 -4.279 5.085 0.00 0.00 0 -ATOM 181 O 1 1 0.883 -2.608 1.263 0.00 0.00 0 -ATOM 182 H 1 1 0.991 -2.603 0.263 0.00 0.00 0 -ATOM 183 H 1 1 0.684 -3.604 1.518 0.00 0.00 0 -ATOM 184 O 1 1 -1.319 -1.541 2.247 0.00 0.00 0 -ATOM 185 H 1 1 -0.428 -1.868 1.874 0.00 0.00 0 -ATOM 186 H 1 1 -1.208 -0.557 1.956 0.00 0.00 0 -ATOM 187 O 1 1 0.853 -2.776 5.471 0.00 0.00 0 -ATOM 188 H 1 1 0.079 -2.103 5.235 0.00 0.00 0 -ATOM 189 H 1 1 1.439 -2.140 5.051 0.00 0.00 0 -ATOM 190 O 1 1 -0.940 -1.102 4.855 0.00 0.00 0 -ATOM 191 H 1 1 -1.264 -1.174 3.969 0.00 0.00 0 -ATOM 192 H 1 1 -1.158 -0.079 5.011 0.00 0.00 0 -ATOM 193 O 1 1 3.433 -6.815 1.458 0.00 0.00 0 -ATOM 194 H 1 1 4.305 -6.414 1.780 0.00 0.00 0 -ATOM 195 H 1 1 3.442 -7.827 1.717 0.00 0.00 0 -ATOM 196 O 1 1 5.676 -5.604 2.149 0.00 0.00 0 -ATOM 197 H 1 1 5.731 -5.397 3.086 0.00 0.00 0 -ATOM 198 H 1 1 5.650 -4.727 1.719 0.00 0.00 0 -ATOM 199 O 1 1 3.428 -6.410 5.343 0.00 0.00 0 -ATOM 200 H 1 1 2.564 -5.982 4.978 0.00 0.00 0 -ATOM 201 H 1 1 3.401 -7.343 5.098 0.00 0.00 0 -ATOM 202 O 1 1 5.808 -5.018 4.706 0.00 0.00 0 -ATOM 203 H 1 1 5.047 -5.432 5.209 0.00 0.00 0 -ATOM 204 H 1 1 5.578 -4.089 4.854 0.00 0.00 0 -ATOM 205 O 1 1 5.438 -2.963 1.360 0.00 0.00 0 -ATOM 206 H 1 1 6.178 -2.500 1.682 0.00 0.00 0 -ATOM 207 H 1 1 4.687 -2.425 1.647 0.00 0.00 0 -ATOM 208 O 1 1 3.074 -1.281 2.151 0.00 0.00 0 -ATOM 209 H 1 1 2.222 -1.668 1.817 0.00 0.00 0 -ATOM 210 H 1 1 2.897 -1.221 3.091 0.00 0.00 0 -ATOM 211 O 1 1 5.306 -2.528 5.097 0.00 0.00 0 -ATOM 212 H 1 1 5.398 -2.471 6.092 0.00 0.00 0 -ATOM 213 H 1 1 6.175 -2.132 4.873 0.00 0.00 0 -ATOM 214 O 1 1 2.822 -1.256 4.773 0.00 0.00 0 -ATOM 215 H 1 1 3.623 -1.782 5.047 0.00 0.00 0 -ATOM 216 H 1 1 3.067 -0.372 5.023 0.00 0.00 0 -ATOM 217 O 1 1 -5.522 1.174 1.291 0.00 0.00 0 -ATOM 218 H 1 1 -5.618 1.402 0.332 0.00 0.00 0 -ATOM 219 H 1 1 -6.411 1.599 1.623 0.00 0.00 0 -ATOM 220 O 1 1 -3.361 2.344 2.136 0.00 0.00 0 -ATOM 221 H 1 1 -4.156 1.834 1.803 0.00 0.00 0 -ATOM 222 H 1 1 -2.658 1.811 1.760 0.00 0.00 0 -ATOM 223 O 1 1 -5.643 1.127 5.334 0.00 0.00 0 -ATOM 224 H 1 1 -5.844 0.210 5.092 0.00 0.00 0 -ATOM 225 H 1 1 -6.408 1.571 4.866 0.00 0.00 0 -ATOM 226 O 1 1 -3.522 2.913 4.712 0.00 0.00 0 -ATOM 227 H 1 1 -3.679 2.833 3.765 0.00 0.00 0 -ATOM 228 H 1 1 -4.250 2.244 5.021 0.00 0.00 0 -ATOM 229 O 1 1 -3.522 5.103 1.759 0.00 0.00 0 -ATOM 230 H 1 1 -3.470 5.345 0.743 0.00 0.00 0 -ATOM 231 H 1 1 -3.304 4.165 1.778 0.00 0.00 0 -ATOM 232 O 1 1 -5.748 6.336 2.190 0.00 0.00 0 -ATOM 233 H 1 1 -4.962 5.728 2.161 0.00 0.00 0 -ATOM 234 H 1 1 -5.901 6.360 3.226 0.00 0.00 0 -ATOM 235 O 1 1 -3.161 5.404 5.647 0.00 0.00 0 -ATOM 236 H 1 1 -3.183 5.269 6.628 0.00 0.00 0 -ATOM 237 H 1 1 -3.173 4.441 5.398 0.00 0.00 0 -ATOM 238 O 1 1 -5.519 6.506 4.834 0.00 0.00 0 -ATOM 239 H 1 1 -5.545 7.472 5.042 0.00 0.00 0 -ATOM 240 H 1 1 -4.556 6.160 5.110 0.00 0.00 0 -ATOM 241 O 1 1 -1.132 0.849 1.099 0.00 0.00 0 -ATOM 242 H 1 1 -1.016 0.832 0.120 0.00 0.00 0 -ATOM 243 H 1 1 -0.370 1.395 1.366 0.00 0.00 0 -ATOM 244 O 1 1 0.851 2.392 2.002 0.00 0.00 0 -ATOM 245 H 1 1 0.768 2.491 2.992 0.00 0.00 0 -ATOM 246 H 1 1 1.775 2.250 1.823 0.00 0.00 0 -ATOM 247 O 1 1 -1.522 1.294 5.204 0.00 0.00 0 -ATOM 248 H 1 1 -2.276 1.909 4.918 0.00 0.00 0 -ATOM 249 H 1 1 -0.712 1.742 4.916 0.00 0.00 0 -ATOM 250 O 1 1 1.008 2.781 4.433 0.00 0.00 0 -ATOM 251 H 1 1 1.102 3.711 4.833 0.00 0.00 0 -ATOM 252 H 1 1 1.802 2.386 4.766 0.00 0.00 0 -ATOM 253 O 1 1 1.026 5.023 1.138 0.00 0.00 0 -ATOM 254 H 1 1 0.714 4.142 1.423 0.00 0.00 0 -ATOM 255 H 1 1 0.424 5.553 1.624 0.00 0.00 0 -ATOM 256 O 1 1 -1.126 6.470 2.071 0.00 0.00 0 -ATOM 257 H 1 1 -1.958 5.960 1.958 0.00 0.00 0 -ATOM 258 H 1 1 -1.021 6.376 3.059 0.00 0.00 0 -ATOM 259 O 1 1 1.205 5.055 5.544 0.00 0.00 0 -ATOM 260 H 1 1 1.227 5.167 6.551 0.00 0.00 0 -ATOM 261 H 1 1 1.866 5.713 5.374 0.00 0.00 0 -ATOM 262 O 1 1 -0.961 6.672 4.704 0.00 0.00 0 -ATOM 263 H 1 1 -1.639 6.185 5.226 0.00 0.00 0 -ATOM 264 H 1 1 -0.131 6.428 5.116 0.00 0.00 0 -ATOM 265 O 1 1 3.511 1.306 1.504 0.00 0.00 0 -ATOM 266 H 1 1 3.485 1.229 0.507 0.00 0.00 0 -ATOM 267 H 1 1 3.421 0.306 1.684 0.00 0.00 0 -ATOM 268 O 1 1 5.762 2.466 2.131 0.00 0.00 0 -ATOM 269 H 1 1 4.921 1.947 1.937 0.00 0.00 0 -ATOM 270 H 1 1 5.677 3.386 1.727 0.00 0.00 0 -ATOM 271 O 1 1 3.523 1.531 5.369 0.00 0.00 0 -ATOM 272 H 1 1 3.433 1.624 6.314 0.00 0.00 0 -ATOM 273 H 1 1 4.306 2.054 5.298 0.00 0.00 0 -ATOM 274 O 1 1 5.827 2.810 4.791 0.00 0.00 0 -ATOM 275 H 1 1 5.816 2.744 3.794 0.00 0.00 0 -ATOM 276 H 1 1 5.808 3.764 4.952 0.00 0.00 0 -ATOM 277 O 1 1 5.624 4.753 1.135 0.00 0.00 0 -ATOM 278 H 1 1 5.876 4.839 0.194 0.00 0.00 0 -ATOM 279 H 1 1 6.369 5.344 1.396 0.00 0.00 0 -ATOM 280 O 1 1 3.485 6.178 1.883 0.00 0.00 0 -ATOM 281 H 1 1 2.622 5.736 1.591 0.00 0.00 0 -ATOM 282 H 1 1 4.048 5.593 1.435 0.00 0.00 0 -ATOM 283 O 1 1 5.626 5.804 5.239 0.00 0.00 0 -ATOM 284 H 1 1 5.634 5.787 6.200 0.00 0.00 0 -ATOM 285 H 1 1 6.626 6.063 5.110 0.00 0.00 0 -ATOM 286 O 1 1 3.315 6.664 4.407 0.00 0.00 0 -ATOM 287 H 1 1 3.407 6.411 3.447 0.00 0.00 0 -ATOM 288 H 1 1 4.232 6.256 4.738 0.00 0.00 0 -END -TITLE Step: 610 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.418 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.254 -6.700 -5.548 0.00 0.00 0 -ATOM 2 H 1 1 -4.585 -6.047 -5.352 0.00 0.00 0 -ATOM 3 H 1 1 -6.003 -6.220 -5.142 0.00 0.00 0 -ATOM 4 O 1 1 -3.383 -5.073 -4.745 0.00 0.00 0 -ATOM 5 H 1 1 -2.957 -5.042 -3.826 0.00 0.00 0 -ATOM 6 H 1 1 -3.702 -4.135 -4.918 0.00 0.00 0 -ATOM 7 O 1 1 -5.126 -6.207 -1.443 0.00 0.00 0 -ATOM 8 H 1 1 -6.080 -5.877 -1.627 0.00 0.00 0 -ATOM 9 H 1 1 -5.305 -6.503 -0.454 0.00 0.00 0 -ATOM 10 O 1 1 -2.987 -4.911 -2.179 0.00 0.00 0 -ATOM 11 H 1 1 -3.778 -5.441 -1.862 0.00 0.00 0 -ATOM 12 H 1 1 -3.283 -3.980 -1.991 0.00 0.00 0 -ATOM 13 O 1 1 -3.606 -2.306 -5.261 0.00 0.00 0 -ATOM 14 H 1 1 -2.855 -1.722 -4.962 0.00 0.00 0 -ATOM 15 H 1 1 -3.515 -2.359 -6.272 0.00 0.00 0 -ATOM 16 O 1 1 -5.864 -1.151 -4.724 0.00 0.00 0 -ATOM 17 H 1 1 -4.978 -1.672 -4.778 0.00 0.00 0 -ATOM 18 H 1 1 -5.793 -1.010 -3.795 0.00 0.00 0 -ATOM 19 O 1 1 -3.600 -2.343 -1.399 0.00 0.00 0 -ATOM 20 H 1 1 -2.662 -2.040 -1.571 0.00 0.00 0 -ATOM 21 H 1 1 -3.637 -2.259 -0.424 0.00 0.00 0 -ATOM 22 O 1 1 -5.657 -0.996 -2.172 0.00 0.00 0 -ATOM 23 H 1 1 -4.804 -1.399 -1.783 0.00 0.00 0 -ATOM 24 H 1 1 -6.263 -1.629 -1.830 0.00 0.00 0 -ATOM 25 O 1 1 -1.396 -6.599 -5.467 0.00 0.00 0 -ATOM 26 H 1 1 -2.050 -5.878 -5.258 0.00 0.00 0 -ATOM 27 H 1 1 -1.384 -6.517 -6.464 0.00 0.00 0 -ATOM 28 O 1 1 0.949 -5.387 -4.739 0.00 0.00 0 -ATOM 29 H 1 1 0.172 -5.951 -5.017 0.00 0.00 0 -ATOM 30 H 1 1 1.015 -5.494 -3.757 0.00 0.00 0 -ATOM 31 O 1 1 -1.140 -6.770 -1.099 0.00 0.00 0 -ATOM 32 H 1 1 -1.749 -6.192 -1.520 0.00 0.00 0 -ATOM 33 H 1 1 -1.361 -6.650 -0.142 0.00 0.00 0 -ATOM 34 O 1 1 1.269 -5.312 -2.048 0.00 0.00 0 -ATOM 35 H 1 1 0.584 -5.825 -1.597 0.00 0.00 0 -ATOM 36 H 1 1 1.999 -5.860 -1.802 0.00 0.00 0 -ATOM 37 O 1 1 0.980 -2.466 -5.343 0.00 0.00 0 -ATOM 38 H 1 1 0.937 -3.417 -5.039 0.00 0.00 0 -ATOM 39 H 1 1 0.879 -2.636 -6.304 0.00 0.00 0 -ATOM 40 O 1 1 -1.228 -1.121 -4.622 0.00 0.00 0 -ATOM 41 H 1 1 -0.466 -1.632 -4.970 0.00 0.00 0 -ATOM 42 H 1 1 -1.137 -1.247 -3.608 0.00 0.00 0 -ATOM 43 O 1 1 1.253 -2.664 -1.323 0.00 0.00 0 -ATOM 44 H 1 1 1.315 -3.602 -1.499 0.00 0.00 0 -ATOM 45 H 1 1 2.166 -2.374 -1.444 0.00 0.00 0 -ATOM 46 O 1 1 -1.083 -1.605 -1.793 0.00 0.00 0 -ATOM 47 H 1 1 -0.136 -1.931 -1.584 0.00 0.00 0 -ATOM 48 H 1 1 -0.920 -0.626 -1.673 0.00 0.00 0 -ATOM 49 O 1 1 3.454 -6.117 -5.479 0.00 0.00 0 -ATOM 50 H 1 1 2.544 -5.783 -5.294 0.00 0.00 0 -ATOM 51 H 1 1 3.328 -6.155 -6.512 0.00 0.00 0 -ATOM 52 O 1 1 5.910 -5.395 -4.823 0.00 0.00 0 -ATOM 53 H 1 1 4.952 -5.680 -5.131 0.00 0.00 0 -ATOM 54 H 1 1 5.875 -4.527 -5.235 0.00 0.00 0 -ATOM 55 O 1 1 3.389 -6.684 -1.162 0.00 0.00 0 -ATOM 56 H 1 1 3.515 -7.707 -1.194 0.00 0.00 0 -ATOM 57 H 1 1 3.382 -6.616 -0.137 0.00 0.00 0 -ATOM 58 O 1 1 5.743 -5.401 -1.940 0.00 0.00 0 -ATOM 59 H 1 1 5.793 -5.432 -2.922 0.00 0.00 0 -ATOM 60 H 1 1 4.821 -5.672 -1.822 0.00 0.00 0 -ATOM 61 O 1 1 5.551 -2.391 -5.780 0.00 0.00 0 -ATOM 62 H 1 1 6.268 -1.947 -5.282 0.00 0.00 0 -ATOM 63 H 1 1 4.785 -1.899 -5.448 0.00 0.00 0 -ATOM 64 O 1 1 3.451 -1.204 -4.735 0.00 0.00 0 -ATOM 65 H 1 1 2.641 -1.573 -5.129 0.00 0.00 0 -ATOM 66 H 1 1 3.351 -1.267 -3.820 0.00 0.00 0 -ATOM 67 O 1 1 6.102 -2.747 -1.219 0.00 0.00 0 -ATOM 68 H 1 1 5.906 -3.666 -1.595 0.00 0.00 0 -ATOM 69 H 1 1 5.815 -2.817 -0.280 0.00 0.00 0 -ATOM 70 O 1 1 3.817 -1.768 -1.875 0.00 0.00 0 -ATOM 71 H 1 1 4.680 -2.109 -1.644 0.00 0.00 0 -ATOM 72 H 1 1 3.857 -0.922 -1.468 0.00 0.00 0 -ATOM 73 O 1 1 -5.768 1.515 -5.459 0.00 0.00 0 -ATOM 74 H 1 1 -5.830 0.613 -5.206 0.00 0.00 0 -ATOM 75 H 1 1 -5.607 1.381 -6.494 0.00 0.00 0 -ATOM 76 O 1 1 -3.749 2.745 -4.345 0.00 0.00 0 -ATOM 77 H 1 1 -4.561 2.173 -4.524 0.00 0.00 0 -ATOM 78 H 1 1 -3.083 2.255 -4.822 0.00 0.00 0 -ATOM 79 O 1 1 -5.974 1.548 -1.235 0.00 0.00 0 -ATOM 80 H 1 1 -6.010 0.617 -1.554 0.00 0.00 0 -ATOM 81 H 1 1 -6.786 1.839 -1.584 0.00 0.00 0 -ATOM 82 O 1 1 -3.003 2.929 -1.753 0.00 0.00 0 -ATOM 83 H 1 1 -3.183 2.938 -2.748 0.00 0.00 0 -ATOM 84 H 1 1 -3.819 2.487 -1.535 0.00 0.00 0 -ATOM 85 O 1 1 -3.089 5.300 -5.189 0.00 0.00 0 -ATOM 86 H 1 1 -3.228 4.384 -4.814 0.00 0.00 0 -ATOM 87 H 1 1 -3.952 5.562 -4.991 0.00 0.00 0 -ATOM 88 O 1 1 -5.514 6.420 -4.730 0.00 0.00 0 -ATOM 89 H 1 1 -5.355 7.269 -5.022 0.00 0.00 0 -ATOM 90 H 1 1 -5.391 6.525 -3.770 0.00 0.00 0 -ATOM 91 O 1 1 -2.998 5.458 -0.759 0.00 0.00 0 -ATOM 92 H 1 1 -2.932 4.531 -1.142 0.00 0.00 0 -ATOM 93 H 1 1 -2.125 5.755 -1.098 0.00 0.00 0 -ATOM 94 O 1 1 -5.239 6.863 -2.219 0.00 0.00 0 -ATOM 95 H 1 1 -5.146 7.777 -1.848 0.00 0.00 0 -ATOM 96 H 1 1 -4.550 6.525 -1.662 0.00 0.00 0 -ATOM 97 O 1 1 -1.611 1.354 -5.513 0.00 0.00 0 -ATOM 98 H 1 1 -1.422 0.421 -5.184 0.00 0.00 0 -ATOM 99 H 1 1 -1.614 1.192 -6.465 0.00 0.00 0 -ATOM 100 O 1 1 0.969 2.403 -4.922 0.00 0.00 0 -ATOM 101 H 1 1 0.118 2.078 -5.215 0.00 0.00 0 -ATOM 102 H 1 1 1.047 3.369 -5.157 0.00 0.00 0 -ATOM 103 O 1 1 -0.805 1.088 -1.418 0.00 0.00 0 -ATOM 104 H 1 1 -1.340 1.844 -1.608 0.00 0.00 0 -ATOM 105 H 1 1 0.086 1.438 -1.685 0.00 0.00 0 -ATOM 106 O 1 1 1.359 2.354 -2.027 0.00 0.00 0 -ATOM 107 H 1 1 1.377 2.426 -2.962 0.00 0.00 0 -ATOM 108 H 1 1 1.369 3.342 -1.882 0.00 0.00 0 -ATOM 109 O 1 1 1.265 5.095 -5.297 0.00 0.00 0 -ATOM 110 H 1 1 0.560 5.608 -4.789 0.00 0.00 0 -ATOM 111 H 1 1 2.096 5.754 -5.172 0.00 0.00 0 -ATOM 112 O 1 1 -0.812 6.651 -4.467 0.00 0.00 0 -ATOM 113 H 1 1 -1.122 7.539 -4.915 0.00 0.00 0 -ATOM 114 H 1 1 -1.696 6.256 -4.646 0.00 0.00 0 -ATOM 115 O 1 1 1.384 4.883 -1.315 0.00 0.00 0 -ATOM 116 H 1 1 0.581 5.400 -1.534 0.00 0.00 0 -ATOM 117 H 1 1 1.291 4.933 -0.369 0.00 0.00 0 -ATOM 118 O 1 1 -0.760 6.300 -1.718 0.00 0.00 0 -ATOM 119 H 1 1 -0.883 7.218 -1.321 0.00 0.00 0 -ATOM 120 H 1 1 -0.891 6.474 -2.630 0.00 0.00 0 -ATOM 121 O 1 1 3.547 1.526 -5.413 0.00 0.00 0 -ATOM 122 H 1 1 3.615 0.607 -5.061 0.00 0.00 0 -ATOM 123 H 1 1 2.605 1.833 -5.166 0.00 0.00 0 -ATOM 124 O 1 1 5.634 3.000 -4.677 0.00 0.00 0 -ATOM 125 H 1 1 6.490 2.594 -4.918 0.00 0.00 0 -ATOM 126 H 1 1 4.958 2.389 -5.049 0.00 0.00 0 -ATOM 127 O 1 1 3.496 0.970 -1.096 0.00 0.00 0 -ATOM 128 H 1 1 2.763 1.445 -1.515 0.00 0.00 0 -ATOM 129 H 1 1 4.198 1.612 -1.478 0.00 0.00 0 -ATOM 130 O 1 1 5.207 2.765 -2.047 0.00 0.00 0 -ATOM 131 H 1 1 5.297 2.900 -2.999 0.00 0.00 0 -ATOM 132 H 1 1 5.553 3.667 -1.816 0.00 0.00 0 -ATOM 133 O 1 1 5.567 5.511 -5.554 0.00 0.00 0 -ATOM 134 H 1 1 6.465 5.852 -5.374 0.00 0.00 0 -ATOM 135 H 1 1 5.574 4.629 -5.124 0.00 0.00 0 -ATOM 136 O 1 1 3.241 6.714 -5.015 0.00 0.00 0 -ATOM 137 H 1 1 3.410 7.679 -5.049 0.00 0.00 0 -ATOM 138 H 1 1 4.131 6.409 -5.339 0.00 0.00 0 -ATOM 139 O 1 1 5.875 5.286 -1.612 0.00 0.00 0 -ATOM 140 H 1 1 6.566 5.643 -2.177 0.00 0.00 0 -ATOM 141 H 1 1 5.028 5.854 -1.760 0.00 0.00 0 -ATOM 142 O 1 1 3.504 6.344 -1.948 0.00 0.00 0 -ATOM 143 H 1 1 2.790 5.662 -1.849 0.00 0.00 0 -ATOM 144 H 1 1 3.335 6.508 -2.894 0.00 0.00 0 -ATOM 145 O 1 1 -5.744 -7.008 1.027 0.00 0.00 0 -ATOM 146 H 1 1 -6.459 -6.652 1.533 0.00 0.00 0 -ATOM 147 H 1 1 -5.737 -7.873 1.446 0.00 0.00 0 -ATOM 148 O 1 1 -3.325 -5.015 1.749 0.00 0.00 0 -ATOM 149 H 1 1 -3.955 -5.655 1.431 0.00 0.00 0 -ATOM 150 H 1 1 -2.504 -5.519 1.576 0.00 0.00 0 -ATOM 151 O 1 1 -5.551 -6.350 5.152 0.00 0.00 0 -ATOM 152 H 1 1 -5.458 -6.450 6.189 0.00 0.00 0 -ATOM 153 H 1 1 -6.382 -5.921 4.946 0.00 0.00 0 -ATOM 154 O 1 1 -3.417 -4.819 4.342 0.00 0.00 0 -ATOM 155 H 1 1 -3.495 -4.680 3.352 0.00 0.00 0 -ATOM 156 H 1 1 -4.139 -5.406 4.558 0.00 0.00 0 -ATOM 157 O 1 1 -3.643 -2.555 1.276 0.00 0.00 0 -ATOM 158 H 1 1 -3.701 -3.464 1.631 0.00 0.00 0 -ATOM 159 H 1 1 -2.693 -2.428 1.470 0.00 0.00 0 -ATOM 160 O 1 1 -6.000 -1.497 1.997 0.00 0.00 0 -ATOM 161 H 1 1 -5.143 -1.811 1.671 0.00 0.00 0 -ATOM 162 H 1 1 -5.908 -0.568 1.747 0.00 0.00 0 -ATOM 163 O 1 1 -3.450 -2.551 5.473 0.00 0.00 0 -ATOM 164 H 1 1 -3.406 -3.517 5.210 0.00 0.00 0 -ATOM 165 H 1 1 -2.559 -2.249 5.079 0.00 0.00 0 -ATOM 166 O 1 1 -5.846 -1.584 4.541 0.00 0.00 0 -ATOM 167 H 1 1 -5.917 -1.647 3.557 0.00 0.00 0 -ATOM 168 H 1 1 -4.967 -2.095 4.751 0.00 0.00 0 -ATOM 169 O 1 1 -1.353 -6.684 1.481 0.00 0.00 0 -ATOM 170 H 1 1 -0.513 -6.313 1.754 0.00 0.00 0 -ATOM 171 H 1 1 -1.245 -7.661 1.740 0.00 0.00 0 -ATOM 172 O 1 1 1.093 -5.357 1.980 0.00 0.00 0 -ATOM 173 H 1 1 1.322 -5.136 2.903 0.00 0.00 0 -ATOM 174 H 1 1 1.939 -5.911 1.725 0.00 0.00 0 -ATOM 175 O 1 1 -1.253 -6.182 5.263 0.00 0.00 0 -ATOM 176 H 1 1 -1.836 -5.577 4.883 0.00 0.00 0 -ATOM 177 H 1 1 -1.316 -6.931 4.693 0.00 0.00 0 -ATOM 178 O 1 1 1.184 -5.220 4.708 0.00 0.00 0 -ATOM 179 H 1 1 0.331 -5.643 4.982 0.00 0.00 0 -ATOM 180 H 1 1 1.023 -4.307 5.080 0.00 0.00 0 -ATOM 181 O 1 1 0.877 -2.607 1.267 0.00 0.00 0 -ATOM 182 H 1 1 1.086 -2.507 0.228 0.00 0.00 0 -ATOM 183 H 1 1 0.742 -3.601 1.522 0.00 0.00 0 -ATOM 184 O 1 1 -1.317 -1.532 2.247 0.00 0.00 0 -ATOM 185 H 1 1 -0.500 -1.867 1.881 0.00 0.00 0 -ATOM 186 H 1 1 -1.312 -0.581 1.988 0.00 0.00 0 -ATOM 187 O 1 1 0.843 -2.778 5.488 0.00 0.00 0 -ATOM 188 H 1 1 0.102 -2.124 5.246 0.00 0.00 0 -ATOM 189 H 1 1 1.484 -2.203 5.038 0.00 0.00 0 -ATOM 190 O 1 1 -0.940 -1.112 4.874 0.00 0.00 0 -ATOM 191 H 1 1 -1.248 -1.247 3.941 0.00 0.00 0 -ATOM 192 H 1 1 -1.172 -0.107 5.068 0.00 0.00 0 -ATOM 193 O 1 1 3.434 -6.827 1.468 0.00 0.00 0 -ATOM 194 H 1 1 4.322 -6.441 1.812 0.00 0.00 0 -ATOM 195 H 1 1 3.520 -7.834 1.732 0.00 0.00 0 -ATOM 196 O 1 1 5.664 -5.607 2.165 0.00 0.00 0 -ATOM 197 H 1 1 5.733 -5.409 3.136 0.00 0.00 0 -ATOM 198 H 1 1 5.582 -4.717 1.702 0.00 0.00 0 -ATOM 199 O 1 1 3.413 -6.396 5.347 0.00 0.00 0 -ATOM 200 H 1 1 2.598 -6.006 4.951 0.00 0.00 0 -ATOM 201 H 1 1 3.421 -7.370 5.114 0.00 0.00 0 -ATOM 202 O 1 1 5.805 -5.035 4.708 0.00 0.00 0 -ATOM 203 H 1 1 5.022 -5.407 5.158 0.00 0.00 0 -ATOM 204 H 1 1 5.575 -4.080 4.906 0.00 0.00 0 -ATOM 205 O 1 1 5.421 -2.956 1.350 0.00 0.00 0 -ATOM 206 H 1 1 6.201 -2.468 1.674 0.00 0.00 0 -ATOM 207 H 1 1 4.636 -2.477 1.714 0.00 0.00 0 -ATOM 208 O 1 1 3.082 -1.280 2.142 0.00 0.00 0 -ATOM 209 H 1 1 2.208 -1.655 1.785 0.00 0.00 0 -ATOM 210 H 1 1 2.878 -1.236 3.125 0.00 0.00 0 -ATOM 211 O 1 1 5.293 -2.540 5.089 0.00 0.00 0 -ATOM 212 H 1 1 5.396 -2.462 6.171 0.00 0.00 0 -ATOM 213 H 1 1 6.141 -2.107 4.882 0.00 0.00 0 -ATOM 214 O 1 1 2.834 -1.255 4.771 0.00 0.00 0 -ATOM 215 H 1 1 3.660 -1.741 5.058 0.00 0.00 0 -ATOM 216 H 1 1 3.028 -0.319 4.993 0.00 0.00 0 -ATOM 217 O 1 1 -5.523 1.171 1.286 0.00 0.00 0 -ATOM 218 H 1 1 -5.620 1.447 0.336 0.00 0.00 0 -ATOM 219 H 1 1 -6.419 1.554 1.611 0.00 0.00 0 -ATOM 220 O 1 1 -3.368 2.352 2.141 0.00 0.00 0 -ATOM 221 H 1 1 -4.151 1.836 1.812 0.00 0.00 0 -ATOM 222 H 1 1 -2.628 1.814 1.819 0.00 0.00 0 -ATOM 223 O 1 1 -5.648 1.130 5.349 0.00 0.00 0 -ATOM 224 H 1 1 -5.800 0.167 5.107 0.00 0.00 0 -ATOM 225 H 1 1 -6.403 1.563 4.916 0.00 0.00 0 -ATOM 226 O 1 1 -3.516 2.916 4.731 0.00 0.00 0 -ATOM 227 H 1 1 -3.654 2.834 3.723 0.00 0.00 0 -ATOM 228 H 1 1 -4.215 2.345 5.018 0.00 0.00 0 -ATOM 229 O 1 1 -3.511 5.105 1.758 0.00 0.00 0 -ATOM 230 H 1 1 -3.455 5.355 0.817 0.00 0.00 0 -ATOM 231 H 1 1 -3.274 4.159 1.791 0.00 0.00 0 -ATOM 232 O 1 1 -5.755 6.340 2.202 0.00 0.00 0 -ATOM 233 H 1 1 -4.922 5.794 2.199 0.00 0.00 0 -ATOM 234 H 1 1 -5.902 6.347 3.199 0.00 0.00 0 -ATOM 235 O 1 1 -3.160 5.414 5.659 0.00 0.00 0 -ATOM 236 H 1 1 -3.153 5.291 6.610 0.00 0.00 0 -ATOM 237 H 1 1 -3.215 4.480 5.351 0.00 0.00 0 -ATOM 238 O 1 1 -5.542 6.512 4.841 0.00 0.00 0 -ATOM 239 H 1 1 -5.435 7.449 4.961 0.00 0.00 0 -ATOM 240 H 1 1 -4.633 6.120 5.053 0.00 0.00 0 -ATOM 241 O 1 1 -1.142 0.843 1.100 0.00 0.00 0 -ATOM 242 H 1 1 -0.978 0.930 0.101 0.00 0.00 0 -ATOM 243 H 1 1 -0.267 1.422 1.427 0.00 0.00 0 -ATOM 244 O 1 1 0.857 2.390 2.007 0.00 0.00 0 -ATOM 245 H 1 1 0.797 2.472 2.929 0.00 0.00 0 -ATOM 246 H 1 1 1.736 2.206 1.835 0.00 0.00 0 -ATOM 247 O 1 1 -1.524 1.282 5.218 0.00 0.00 0 -ATOM 248 H 1 1 -2.269 1.819 4.874 0.00 0.00 0 -ATOM 249 H 1 1 -0.703 1.718 4.870 0.00 0.00 0 -ATOM 250 O 1 1 0.994 2.774 4.442 0.00 0.00 0 -ATOM 251 H 1 1 1.090 3.670 4.819 0.00 0.00 0 -ATOM 252 H 1 1 1.795 2.344 4.784 0.00 0.00 0 -ATOM 253 O 1 1 1.043 5.031 1.140 0.00 0.00 0 -ATOM 254 H 1 1 0.769 4.134 1.445 0.00 0.00 0 -ATOM 255 H 1 1 0.376 5.605 1.590 0.00 0.00 0 -ATOM 256 O 1 1 -1.136 6.485 2.083 0.00 0.00 0 -ATOM 257 H 1 1 -1.983 5.994 1.962 0.00 0.00 0 -ATOM 258 H 1 1 -1.081 6.382 3.003 0.00 0.00 0 -ATOM 259 O 1 1 1.191 5.048 5.539 0.00 0.00 0 -ATOM 260 H 1 1 1.239 5.120 6.487 0.00 0.00 0 -ATOM 261 H 1 1 1.883 5.710 5.311 0.00 0.00 0 -ATOM 262 O 1 1 -0.970 6.677 4.712 0.00 0.00 0 -ATOM 263 H 1 1 -1.561 6.099 5.161 0.00 0.00 0 -ATOM 264 H 1 1 -0.174 6.448 5.090 0.00 0.00 0 -ATOM 265 O 1 1 3.520 1.306 1.511 0.00 0.00 0 -ATOM 266 H 1 1 3.519 1.215 0.545 0.00 0.00 0 -ATOM 267 H 1 1 3.417 0.354 1.670 0.00 0.00 0 -ATOM 268 O 1 1 5.766 2.469 2.143 0.00 0.00 0 -ATOM 269 H 1 1 4.934 1.964 1.883 0.00 0.00 0 -ATOM 270 H 1 1 5.693 3.388 1.714 0.00 0.00 0 -ATOM 271 O 1 1 3.519 1.550 5.378 0.00 0.00 0 -ATOM 272 H 1 1 3.447 1.659 6.371 0.00 0.00 0 -ATOM 273 H 1 1 4.373 2.011 5.236 0.00 0.00 0 -ATOM 274 O 1 1 5.833 2.800 4.780 0.00 0.00 0 -ATOM 275 H 1 1 5.810 2.657 3.763 0.00 0.00 0 -ATOM 276 H 1 1 5.745 3.752 4.910 0.00 0.00 0 -ATOM 277 O 1 1 5.627 4.755 1.117 0.00 0.00 0 -ATOM 278 H 1 1 5.866 4.834 0.190 0.00 0.00 0 -ATOM 279 H 1 1 6.361 5.327 1.393 0.00 0.00 0 -ATOM 280 O 1 1 3.483 6.169 1.891 0.00 0.00 0 -ATOM 281 H 1 1 2.684 5.729 1.597 0.00 0.00 0 -ATOM 282 H 1 1 4.102 5.543 1.440 0.00 0.00 0 -ATOM 283 O 1 1 5.632 5.811 5.249 0.00 0.00 0 -ATOM 284 H 1 1 5.613 5.848 6.242 0.00 0.00 0 -ATOM 285 H 1 1 6.612 6.020 5.149 0.00 0.00 0 -ATOM 286 O 1 1 3.317 6.654 4.418 0.00 0.00 0 -ATOM 287 H 1 1 3.359 6.396 3.365 0.00 0.00 0 -ATOM 288 H 1 1 4.253 6.298 4.768 0.00 0.00 0 -END -TITLE Step: 620 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.427 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.253 -6.703 -5.555 0.00 0.00 0 -ATOM 2 H 1 1 -4.531 -6.071 -5.350 0.00 0.00 0 -ATOM 3 H 1 1 -6.031 -6.214 -5.151 0.00 0.00 0 -ATOM 4 O 1 1 -3.406 -5.074 -4.743 0.00 0.00 0 -ATOM 5 H 1 1 -3.024 -5.044 -3.847 0.00 0.00 0 -ATOM 6 H 1 1 -3.644 -4.125 -4.817 0.00 0.00 0 -ATOM 7 O 1 1 -5.119 -6.213 -1.433 0.00 0.00 0 -ATOM 8 H 1 1 -6.006 -5.914 -1.599 0.00 0.00 0 -ATOM 9 H 1 1 -5.316 -6.481 -0.500 0.00 0.00 0 -ATOM 10 O 1 1 -3.003 -4.908 -2.181 0.00 0.00 0 -ATOM 11 H 1 1 -3.817 -5.449 -1.797 0.00 0.00 0 -ATOM 12 H 1 1 -3.236 -4.009 -1.923 0.00 0.00 0 -ATOM 13 O 1 1 -3.596 -2.312 -5.278 0.00 0.00 0 -ATOM 14 H 1 1 -2.899 -1.697 -4.993 0.00 0.00 0 -ATOM 15 H 1 1 -3.548 -2.362 -6.242 0.00 0.00 0 -ATOM 16 O 1 1 -5.858 -1.150 -4.724 0.00 0.00 0 -ATOM 17 H 1 1 -5.046 -1.642 -4.788 0.00 0.00 0 -ATOM 18 H 1 1 -5.797 -1.007 -3.742 0.00 0.00 0 -ATOM 19 O 1 1 -3.609 -2.356 -1.387 0.00 0.00 0 -ATOM 20 H 1 1 -2.704 -2.021 -1.575 0.00 0.00 0 -ATOM 21 H 1 1 -3.655 -2.243 -0.400 0.00 0.00 0 -ATOM 22 O 1 1 -5.665 -0.986 -2.167 0.00 0.00 0 -ATOM 23 H 1 1 -4.793 -1.406 -1.827 0.00 0.00 0 -ATOM 24 H 1 1 -6.335 -1.624 -1.775 0.00 0.00 0 -ATOM 25 O 1 1 -1.392 -6.599 -5.477 0.00 0.00 0 -ATOM 26 H 1 1 -2.038 -5.894 -5.262 0.00 0.00 0 -ATOM 27 H 1 1 -1.374 -6.477 -6.470 0.00 0.00 0 -ATOM 28 O 1 1 0.954 -5.400 -4.736 0.00 0.00 0 -ATOM 29 H 1 1 0.207 -5.900 -5.036 0.00 0.00 0 -ATOM 30 H 1 1 0.995 -5.458 -3.784 0.00 0.00 0 -ATOM 31 O 1 1 -1.137 -6.766 -1.115 0.00 0.00 0 -ATOM 32 H 1 1 -1.758 -6.138 -1.562 0.00 0.00 0 -ATOM 33 H 1 1 -1.403 -6.655 -0.115 0.00 0.00 0 -ATOM 34 O 1 1 1.281 -5.311 -2.053 0.00 0.00 0 -ATOM 35 H 1 1 0.539 -5.841 -1.624 0.00 0.00 0 -ATOM 36 H 1 1 2.106 -5.876 -1.764 0.00 0.00 0 -ATOM 37 O 1 1 0.980 -2.469 -5.339 0.00 0.00 0 -ATOM 38 H 1 1 0.979 -3.435 -5.095 0.00 0.00 0 -ATOM 39 H 1 1 0.938 -2.603 -6.331 0.00 0.00 0 -ATOM 40 O 1 1 -1.248 -1.114 -4.612 0.00 0.00 0 -ATOM 41 H 1 1 -0.517 -1.594 -4.963 0.00 0.00 0 -ATOM 42 H 1 1 -1.151 -1.266 -3.635 0.00 0.00 0 -ATOM 43 O 1 1 1.252 -2.667 -1.328 0.00 0.00 0 -ATOM 44 H 1 1 1.364 -3.665 -1.505 0.00 0.00 0 -ATOM 45 H 1 1 2.189 -2.380 -1.471 0.00 0.00 0 -ATOM 46 O 1 1 -1.069 -1.599 -1.796 0.00 0.00 0 -ATOM 47 H 1 1 -0.162 -1.975 -1.547 0.00 0.00 0 -ATOM 48 H 1 1 -0.966 -0.630 -1.716 0.00 0.00 0 -ATOM 49 O 1 1 3.453 -6.127 -5.487 0.00 0.00 0 -ATOM 50 H 1 1 2.577 -5.750 -5.284 0.00 0.00 0 -ATOM 51 H 1 1 3.349 -6.172 -6.529 0.00 0.00 0 -ATOM 52 O 1 1 5.922 -5.387 -4.816 0.00 0.00 0 -ATOM 53 H 1 1 4.976 -5.656 -5.121 0.00 0.00 0 -ATOM 54 H 1 1 5.917 -4.520 -5.322 0.00 0.00 0 -ATOM 55 O 1 1 3.374 -6.683 -1.171 0.00 0.00 0 -ATOM 56 H 1 1 3.507 -7.612 -1.202 0.00 0.00 0 -ATOM 57 H 1 1 3.420 -6.587 -0.178 0.00 0.00 0 -ATOM 58 O 1 1 5.761 -5.411 -1.941 0.00 0.00 0 -ATOM 59 H 1 1 5.783 -5.439 -2.919 0.00 0.00 0 -ATOM 60 H 1 1 4.804 -5.663 -1.828 0.00 0.00 0 -ATOM 61 O 1 1 5.553 -2.371 -5.772 0.00 0.00 0 -ATOM 62 H 1 1 6.259 -1.929 -5.313 0.00 0.00 0 -ATOM 63 H 1 1 4.805 -1.921 -5.388 0.00 0.00 0 -ATOM 64 O 1 1 3.448 -1.208 -4.742 0.00 0.00 0 -ATOM 65 H 1 1 2.616 -1.690 -5.178 0.00 0.00 0 -ATOM 66 H 1 1 3.321 -1.237 -3.794 0.00 0.00 0 -ATOM 67 O 1 1 6.111 -2.753 -1.202 0.00 0.00 0 -ATOM 68 H 1 1 5.927 -3.586 -1.621 0.00 0.00 0 -ATOM 69 H 1 1 5.838 -2.864 -0.317 0.00 0.00 0 -ATOM 70 O 1 1 3.815 -1.768 -1.884 0.00 0.00 0 -ATOM 71 H 1 1 4.654 -2.043 -1.672 0.00 0.00 0 -ATOM 72 H 1 1 3.840 -0.895 -1.475 0.00 0.00 0 -ATOM 73 O 1 1 -5.768 1.522 -5.475 0.00 0.00 0 -ATOM 74 H 1 1 -5.874 0.630 -5.158 0.00 0.00 0 -ATOM 75 H 1 1 -5.614 1.394 -6.441 0.00 0.00 0 -ATOM 76 O 1 1 -3.731 2.745 -4.347 0.00 0.00 0 -ATOM 77 H 1 1 -4.525 2.243 -4.527 0.00 0.00 0 -ATOM 78 H 1 1 -3.073 2.211 -4.864 0.00 0.00 0 -ATOM 79 O 1 1 -5.974 1.548 -1.221 0.00 0.00 0 -ATOM 80 H 1 1 -5.998 0.594 -1.527 0.00 0.00 0 -ATOM 81 H 1 1 -6.825 1.844 -1.549 0.00 0.00 0 -ATOM 82 O 1 1 -3.009 2.939 -1.761 0.00 0.00 0 -ATOM 83 H 1 1 -3.082 2.924 -2.693 0.00 0.00 0 -ATOM 84 H 1 1 -3.804 2.491 -1.446 0.00 0.00 0 -ATOM 85 O 1 1 -3.099 5.293 -5.202 0.00 0.00 0 -ATOM 86 H 1 1 -3.202 4.388 -4.811 0.00 0.00 0 -ATOM 87 H 1 1 -4.031 5.599 -4.994 0.00 0.00 0 -ATOM 88 O 1 1 -5.522 6.396 -4.728 0.00 0.00 0 -ATOM 89 H 1 1 -5.351 7.336 -5.042 0.00 0.00 0 -ATOM 90 H 1 1 -5.486 6.638 -3.750 0.00 0.00 0 -ATOM 91 O 1 1 -2.997 5.461 -0.760 0.00 0.00 0 -ATOM 92 H 1 1 -2.938 4.545 -1.116 0.00 0.00 0 -ATOM 93 H 1 1 -2.111 5.796 -1.149 0.00 0.00 0 -ATOM 94 O 1 1 -5.251 6.856 -2.223 0.00 0.00 0 -ATOM 95 H 1 1 -5.169 7.781 -1.856 0.00 0.00 0 -ATOM 96 H 1 1 -4.522 6.465 -1.606 0.00 0.00 0 -ATOM 97 O 1 1 -1.604 1.358 -5.498 0.00 0.00 0 -ATOM 98 H 1 1 -1.457 0.377 -5.178 0.00 0.00 0 -ATOM 99 H 1 1 -1.628 1.216 -6.511 0.00 0.00 0 -ATOM 100 O 1 1 0.954 2.404 -4.938 0.00 0.00 0 -ATOM 101 H 1 1 0.068 2.110 -5.211 0.00 0.00 0 -ATOM 102 H 1 1 0.998 3.408 -5.156 0.00 0.00 0 -ATOM 103 O 1 1 -0.821 1.085 -1.426 0.00 0.00 0 -ATOM 104 H 1 1 -1.384 1.886 -1.630 0.00 0.00 0 -ATOM 105 H 1 1 0.089 1.409 -1.717 0.00 0.00 0 -ATOM 106 O 1 1 1.361 2.359 -2.023 0.00 0.00 0 -ATOM 107 H 1 1 1.325 2.332 -2.975 0.00 0.00 0 -ATOM 108 H 1 1 1.378 3.361 -1.875 0.00 0.00 0 -ATOM 109 O 1 1 1.272 5.100 -5.299 0.00 0.00 0 -ATOM 110 H 1 1 0.590 5.594 -4.907 0.00 0.00 0 -ATOM 111 H 1 1 2.062 5.726 -5.220 0.00 0.00 0 -ATOM 112 O 1 1 -0.821 6.663 -4.470 0.00 0.00 0 -ATOM 113 H 1 1 -1.091 7.461 -4.896 0.00 0.00 0 -ATOM 114 H 1 1 -1.667 6.268 -4.682 0.00 0.00 0 -ATOM 115 O 1 1 1.396 4.868 -1.324 0.00 0.00 0 -ATOM 116 H 1 1 0.582 5.453 -1.520 0.00 0.00 0 -ATOM 117 H 1 1 1.312 4.909 -0.319 0.00 0.00 0 -ATOM 118 O 1 1 -0.747 6.301 -1.721 0.00 0.00 0 -ATOM 119 H 1 1 -0.905 7.286 -1.357 0.00 0.00 0 -ATOM 120 H 1 1 -0.878 6.507 -2.684 0.00 0.00 0 -ATOM 121 O 1 1 3.550 1.520 -5.418 0.00 0.00 0 -ATOM 122 H 1 1 3.626 0.541 -5.161 0.00 0.00 0 -ATOM 123 H 1 1 2.641 1.871 -5.182 0.00 0.00 0 -ATOM 124 O 1 1 5.630 2.999 -4.678 0.00 0.00 0 -ATOM 125 H 1 1 6.470 2.537 -4.926 0.00 0.00 0 -ATOM 126 H 1 1 4.993 2.347 -5.022 0.00 0.00 0 -ATOM 127 O 1 1 3.493 0.979 -1.097 0.00 0.00 0 -ATOM 128 H 1 1 2.746 1.533 -1.472 0.00 0.00 0 -ATOM 129 H 1 1 4.261 1.580 -1.460 0.00 0.00 0 -ATOM 130 O 1 1 5.208 2.734 -2.059 0.00 0.00 0 -ATOM 131 H 1 1 5.282 2.850 -3.079 0.00 0.00 0 -ATOM 132 H 1 1 5.545 3.632 -1.811 0.00 0.00 0 -ATOM 133 O 1 1 5.569 5.515 -5.555 0.00 0.00 0 -ATOM 134 H 1 1 6.479 5.809 -5.441 0.00 0.00 0 -ATOM 135 H 1 1 5.550 4.635 -5.105 0.00 0.00 0 -ATOM 136 O 1 1 3.262 6.726 -5.011 0.00 0.00 0 -ATOM 137 H 1 1 3.417 7.703 -5.011 0.00 0.00 0 -ATOM 138 H 1 1 4.101 6.404 -5.265 0.00 0.00 0 -ATOM 139 O 1 1 5.867 5.276 -1.605 0.00 0.00 0 -ATOM 140 H 1 1 6.527 5.690 -2.170 0.00 0.00 0 -ATOM 141 H 1 1 5.105 5.806 -1.767 0.00 0.00 0 -ATOM 142 O 1 1 3.500 6.331 -1.955 0.00 0.00 0 -ATOM 143 H 1 1 2.782 5.644 -1.800 0.00 0.00 0 -ATOM 144 H 1 1 3.423 6.495 -2.886 0.00 0.00 0 -ATOM 145 O 1 1 -5.729 -7.001 1.027 0.00 0.00 0 -ATOM 146 H 1 1 -6.476 -6.675 1.554 0.00 0.00 0 -ATOM 147 H 1 1 -5.724 -7.926 1.455 0.00 0.00 0 -ATOM 148 O 1 1 -3.321 -5.001 1.761 0.00 0.00 0 -ATOM 149 H 1 1 -3.932 -5.691 1.368 0.00 0.00 0 -ATOM 150 H 1 1 -2.505 -5.491 1.549 0.00 0.00 0 -ATOM 151 O 1 1 -5.526 -6.359 5.171 0.00 0.00 0 -ATOM 152 H 1 1 -5.509 -6.412 6.122 0.00 0.00 0 -ATOM 153 H 1 1 -6.397 -5.923 4.974 0.00 0.00 0 -ATOM 154 O 1 1 -3.397 -4.803 4.337 0.00 0.00 0 -ATOM 155 H 1 1 -3.456 -4.758 3.376 0.00 0.00 0 -ATOM 156 H 1 1 -4.090 -5.403 4.573 0.00 0.00 0 -ATOM 157 O 1 1 -3.640 -2.532 1.258 0.00 0.00 0 -ATOM 158 H 1 1 -3.746 -3.469 1.552 0.00 0.00 0 -ATOM 159 H 1 1 -2.711 -2.386 1.454 0.00 0.00 0 -ATOM 160 O 1 1 -6.011 -1.509 1.987 0.00 0.00 0 -ATOM 161 H 1 1 -5.097 -1.758 1.774 0.00 0.00 0 -ATOM 162 H 1 1 -5.888 -0.599 1.761 0.00 0.00 0 -ATOM 163 O 1 1 -3.450 -2.553 5.479 0.00 0.00 0 -ATOM 164 H 1 1 -3.427 -3.506 5.189 0.00 0.00 0 -ATOM 165 H 1 1 -2.650 -2.171 5.061 0.00 0.00 0 -ATOM 166 O 1 1 -5.844 -1.587 4.551 0.00 0.00 0 -ATOM 167 H 1 1 -5.943 -1.651 3.589 0.00 0.00 0 -ATOM 168 H 1 1 -4.934 -2.071 4.729 0.00 0.00 0 -ATOM 169 O 1 1 -1.343 -6.685 1.460 0.00 0.00 0 -ATOM 170 H 1 1 -0.470 -6.328 1.732 0.00 0.00 0 -ATOM 171 H 1 1 -1.245 -7.639 1.712 0.00 0.00 0 -ATOM 172 O 1 1 1.093 -5.352 1.969 0.00 0.00 0 -ATOM 173 H 1 1 1.338 -5.143 2.904 0.00 0.00 0 -ATOM 174 H 1 1 1.905 -5.879 1.676 0.00 0.00 0 -ATOM 175 O 1 1 -1.245 -6.188 5.277 0.00 0.00 0 -ATOM 176 H 1 1 -1.868 -5.575 4.850 0.00 0.00 0 -ATOM 177 H 1 1 -1.346 -6.980 4.669 0.00 0.00 0 -ATOM 178 O 1 1 1.192 -5.206 4.711 0.00 0.00 0 -ATOM 179 H 1 1 0.340 -5.585 4.968 0.00 0.00 0 -ATOM 180 H 1 1 0.931 -4.324 5.063 0.00 0.00 0 -ATOM 181 O 1 1 0.872 -2.609 1.266 0.00 0.00 0 -ATOM 182 H 1 1 1.130 -2.479 0.306 0.00 0.00 0 -ATOM 183 H 1 1 0.848 -3.517 1.456 0.00 0.00 0 -ATOM 184 O 1 1 -1.319 -1.524 2.249 0.00 0.00 0 -ATOM 185 H 1 1 -0.513 -1.875 1.854 0.00 0.00 0 -ATOM 186 H 1 1 -1.396 -0.602 1.965 0.00 0.00 0 -ATOM 187 O 1 1 0.830 -2.783 5.501 0.00 0.00 0 -ATOM 188 H 1 1 0.114 -2.158 5.279 0.00 0.00 0 -ATOM 189 H 1 1 1.592 -2.260 5.033 0.00 0.00 0 -ATOM 190 O 1 1 -0.943 -1.124 4.890 0.00 0.00 0 -ATOM 191 H 1 1 -1.213 -1.281 3.915 0.00 0.00 0 -ATOM 192 H 1 1 -1.185 -0.190 5.099 0.00 0.00 0 -ATOM 193 O 1 1 3.437 -6.844 1.478 0.00 0.00 0 -ATOM 194 H 1 1 4.302 -6.491 1.822 0.00 0.00 0 -ATOM 195 H 1 1 3.596 -7.756 1.725 0.00 0.00 0 -ATOM 196 O 1 1 5.652 -5.609 2.175 0.00 0.00 0 -ATOM 197 H 1 1 5.739 -5.393 3.175 0.00 0.00 0 -ATOM 198 H 1 1 5.530 -4.730 1.733 0.00 0.00 0 -ATOM 199 O 1 1 3.397 -6.382 5.351 0.00 0.00 0 -ATOM 200 H 1 1 2.613 -6.042 4.913 0.00 0.00 0 -ATOM 201 H 1 1 3.400 -7.356 5.105 0.00 0.00 0 -ATOM 202 O 1 1 5.800 -5.052 4.711 0.00 0.00 0 -ATOM 203 H 1 1 4.992 -5.397 5.091 0.00 0.00 0 -ATOM 204 H 1 1 5.589 -4.064 4.929 0.00 0.00 0 -ATOM 205 O 1 1 5.400 -2.951 1.338 0.00 0.00 0 -ATOM 206 H 1 1 6.231 -2.390 1.684 0.00 0.00 0 -ATOM 207 H 1 1 4.623 -2.520 1.773 0.00 0.00 0 -ATOM 208 O 1 1 3.085 -1.281 2.131 0.00 0.00 0 -ATOM 209 H 1 1 2.252 -1.641 1.795 0.00 0.00 0 -ATOM 210 H 1 1 2.880 -1.264 3.121 0.00 0.00 0 -ATOM 211 O 1 1 5.277 -2.549 5.090 0.00 0.00 0 -ATOM 212 H 1 1 5.389 -2.468 6.145 0.00 0.00 0 -ATOM 213 H 1 1 6.131 -2.065 4.881 0.00 0.00 0 -ATOM 214 O 1 1 2.848 -1.252 4.767 0.00 0.00 0 -ATOM 215 H 1 1 3.672 -1.662 5.030 0.00 0.00 0 -ATOM 216 H 1 1 3.012 -0.272 4.963 0.00 0.00 0 -ATOM 217 O 1 1 -5.529 1.168 1.282 0.00 0.00 0 -ATOM 218 H 1 1 -5.621 1.477 0.335 0.00 0.00 0 -ATOM 219 H 1 1 -6.354 1.503 1.595 0.00 0.00 0 -ATOM 220 O 1 1 -3.376 2.363 2.147 0.00 0.00 0 -ATOM 221 H 1 1 -4.138 1.823 1.809 0.00 0.00 0 -ATOM 222 H 1 1 -2.606 1.806 1.867 0.00 0.00 0 -ATOM 223 O 1 1 -5.651 1.130 5.362 0.00 0.00 0 -ATOM 224 H 1 1 -5.738 0.163 5.121 0.00 0.00 0 -ATOM 225 H 1 1 -6.416 1.570 4.990 0.00 0.00 0 -ATOM 226 O 1 1 -3.512 2.920 4.743 0.00 0.00 0 -ATOM 227 H 1 1 -3.608 2.845 3.725 0.00 0.00 0 -ATOM 228 H 1 1 -4.242 2.405 5.030 0.00 0.00 0 -ATOM 229 O 1 1 -3.499 5.108 1.760 0.00 0.00 0 -ATOM 230 H 1 1 -3.436 5.340 0.837 0.00 0.00 0 -ATOM 231 H 1 1 -3.268 4.154 1.793 0.00 0.00 0 -ATOM 232 O 1 1 -5.765 6.342 2.215 0.00 0.00 0 -ATOM 233 H 1 1 -4.877 5.875 2.211 0.00 0.00 0 -ATOM 234 H 1 1 -5.879 6.346 3.136 0.00 0.00 0 -ATOM 235 O 1 1 -3.161 5.424 5.662 0.00 0.00 0 -ATOM 236 H 1 1 -3.100 5.319 6.652 0.00 0.00 0 -ATOM 237 H 1 1 -3.258 4.520 5.304 0.00 0.00 0 -ATOM 238 O 1 1 -5.561 6.514 4.847 0.00 0.00 0 -ATOM 239 H 1 1 -5.297 7.478 4.888 0.00 0.00 0 -ATOM 240 H 1 1 -4.727 6.117 5.010 0.00 0.00 0 -ATOM 241 O 1 1 -1.144 0.843 1.104 0.00 0.00 0 -ATOM 242 H 1 1 -0.962 1.013 0.111 0.00 0.00 0 -ATOM 243 H 1 1 -0.304 1.391 1.452 0.00 0.00 0 -ATOM 244 O 1 1 0.851 2.385 1.995 0.00 0.00 0 -ATOM 245 H 1 1 0.860 2.474 3.019 0.00 0.00 0 -ATOM 246 H 1 1 1.833 2.128 1.861 0.00 0.00 0 -ATOM 247 O 1 1 -1.521 1.268 5.232 0.00 0.00 0 -ATOM 248 H 1 1 -2.253 1.766 4.840 0.00 0.00 0 -ATOM 249 H 1 1 -0.738 1.726 4.839 0.00 0.00 0 -ATOM 250 O 1 1 0.981 2.760 4.450 0.00 0.00 0 -ATOM 251 H 1 1 1.077 3.673 4.829 0.00 0.00 0 -ATOM 252 H 1 1 1.807 2.312 4.797 0.00 0.00 0 -ATOM 253 O 1 1 1.059 5.039 1.144 0.00 0.00 0 -ATOM 254 H 1 1 0.830 4.140 1.472 0.00 0.00 0 -ATOM 255 H 1 1 0.330 5.630 1.535 0.00 0.00 0 -ATOM 256 O 1 1 -1.146 6.497 2.089 0.00 0.00 0 -ATOM 257 H 1 1 -1.998 6.037 1.978 0.00 0.00 0 -ATOM 258 H 1 1 -1.135 6.405 3.088 0.00 0.00 0 -ATOM 259 O 1 1 1.181 5.046 5.527 0.00 0.00 0 -ATOM 260 H 1 1 1.246 5.054 6.501 0.00 0.00 0 -ATOM 261 H 1 1 1.907 5.684 5.240 0.00 0.00 0 -ATOM 262 O 1 1 -0.984 6.689 4.712 0.00 0.00 0 -ATOM 263 H 1 1 -1.549 5.990 5.131 0.00 0.00 0 -ATOM 264 H 1 1 -0.109 6.418 5.119 0.00 0.00 0 -ATOM 265 O 1 1 3.529 1.305 1.516 0.00 0.00 0 -ATOM 266 H 1 1 3.543 1.197 0.551 0.00 0.00 0 -ATOM 267 H 1 1 3.409 0.378 1.694 0.00 0.00 0 -ATOM 268 O 1 1 5.773 2.468 2.155 0.00 0.00 0 -ATOM 269 H 1 1 4.940 2.029 1.826 0.00 0.00 0 -ATOM 270 H 1 1 5.687 3.381 1.704 0.00 0.00 0 -ATOM 271 O 1 1 3.512 1.572 5.391 0.00 0.00 0 -ATOM 272 H 1 1 3.488 1.681 6.393 0.00 0.00 0 -ATOM 273 H 1 1 4.451 1.971 5.166 0.00 0.00 0 -ATOM 274 O 1 1 5.838 2.786 4.764 0.00 0.00 0 -ATOM 275 H 1 1 5.791 2.608 3.787 0.00 0.00 0 -ATOM 276 H 1 1 5.684 3.745 4.850 0.00 0.00 0 -ATOM 277 O 1 1 5.635 4.759 1.099 0.00 0.00 0 -ATOM 278 H 1 1 5.830 4.825 0.127 0.00 0.00 0 -ATOM 279 H 1 1 6.356 5.320 1.417 0.00 0.00 0 -ATOM 280 O 1 1 3.481 6.160 1.897 0.00 0.00 0 -ATOM 281 H 1 1 2.703 5.716 1.581 0.00 0.00 0 -ATOM 282 H 1 1 4.181 5.515 1.482 0.00 0.00 0 -ATOM 283 O 1 1 5.635 5.816 5.260 0.00 0.00 0 -ATOM 284 H 1 1 5.587 5.871 6.268 0.00 0.00 0 -ATOM 285 H 1 1 6.587 5.990 5.169 0.00 0.00 0 -ATOM 286 O 1 1 3.320 6.639 4.423 0.00 0.00 0 -ATOM 287 H 1 1 3.336 6.423 3.409 0.00 0.00 0 -ATOM 288 H 1 1 4.202 6.355 4.747 0.00 0.00 0 -END -TITLE Step: 630 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.426 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.257 -6.703 -5.560 0.00 0.00 0 -ATOM 2 H 1 1 -4.453 -6.091 -5.317 0.00 0.00 0 -ATOM 3 H 1 1 -6.014 -6.243 -5.178 0.00 0.00 0 -ATOM 4 O 1 1 -3.428 -5.071 -4.740 0.00 0.00 0 -ATOM 5 H 1 1 -3.108 -5.040 -3.813 0.00 0.00 0 -ATOM 6 H 1 1 -3.558 -4.128 -4.727 0.00 0.00 0 -ATOM 7 O 1 1 -5.110 -6.221 -1.418 0.00 0.00 0 -ATOM 8 H 1 1 -5.998 -5.926 -1.587 0.00 0.00 0 -ATOM 9 H 1 1 -5.331 -6.466 -0.527 0.00 0.00 0 -ATOM 10 O 1 1 -3.020 -4.911 -2.177 0.00 0.00 0 -ATOM 11 H 1 1 -3.814 -5.408 -1.780 0.00 0.00 0 -ATOM 12 H 1 1 -3.209 -4.010 -1.845 0.00 0.00 0 -ATOM 13 O 1 1 -3.592 -2.321 -5.286 0.00 0.00 0 -ATOM 14 H 1 1 -2.905 -1.683 -5.051 0.00 0.00 0 -ATOM 15 H 1 1 -3.560 -2.353 -6.249 0.00 0.00 0 -ATOM 16 O 1 1 -5.859 -1.143 -4.719 0.00 0.00 0 -ATOM 17 H 1 1 -5.052 -1.648 -4.823 0.00 0.00 0 -ATOM 18 H 1 1 -5.820 -1.018 -3.671 0.00 0.00 0 -ATOM 19 O 1 1 -3.617 -2.367 -1.374 0.00 0.00 0 -ATOM 20 H 1 1 -2.725 -2.024 -1.570 0.00 0.00 0 -ATOM 21 H 1 1 -3.656 -2.242 -0.390 0.00 0.00 0 -ATOM 22 O 1 1 -5.675 -0.977 -2.156 0.00 0.00 0 -ATOM 23 H 1 1 -4.831 -1.418 -1.898 0.00 0.00 0 -ATOM 24 H 1 1 -6.382 -1.623 -1.734 0.00 0.00 0 -ATOM 25 O 1 1 -1.386 -6.597 -5.487 0.00 0.00 0 -ATOM 26 H 1 1 -2.056 -5.938 -5.264 0.00 0.00 0 -ATOM 27 H 1 1 -1.361 -6.455 -6.459 0.00 0.00 0 -ATOM 28 O 1 1 0.960 -5.407 -4.732 0.00 0.00 0 -ATOM 29 H 1 1 0.187 -5.884 -5.026 0.00 0.00 0 -ATOM 30 H 1 1 0.966 -5.430 -3.748 0.00 0.00 0 -ATOM 31 O 1 1 -1.136 -6.761 -1.129 0.00 0.00 0 -ATOM 32 H 1 1 -1.756 -6.095 -1.580 0.00 0.00 0 -ATOM 33 H 1 1 -1.402 -6.658 -0.164 0.00 0.00 0 -ATOM 34 O 1 1 1.292 -5.317 -2.052 0.00 0.00 0 -ATOM 35 H 1 1 0.550 -5.822 -1.677 0.00 0.00 0 -ATOM 36 H 1 1 2.149 -5.856 -1.742 0.00 0.00 0 -ATOM 37 O 1 1 0.983 -2.478 -5.334 0.00 0.00 0 -ATOM 38 H 1 1 1.023 -3.408 -5.162 0.00 0.00 0 -ATOM 39 H 1 1 0.997 -2.560 -6.344 0.00 0.00 0 -ATOM 40 O 1 1 -1.274 -1.105 -4.594 0.00 0.00 0 -ATOM 41 H 1 1 -0.490 -1.604 -4.968 0.00 0.00 0 -ATOM 42 H 1 1 -1.158 -1.293 -3.700 0.00 0.00 0 -ATOM 43 O 1 1 1.256 -2.676 -1.327 0.00 0.00 0 -ATOM 44 H 1 1 1.390 -3.663 -1.527 0.00 0.00 0 -ATOM 45 H 1 1 2.191 -2.393 -1.519 0.00 0.00 0 -ATOM 46 O 1 1 -1.054 -1.595 -1.799 0.00 0.00 0 -ATOM 47 H 1 1 -0.215 -2.007 -1.522 0.00 0.00 0 -ATOM 48 H 1 1 -0.999 -0.629 -1.720 0.00 0.00 0 -ATOM 49 O 1 1 3.458 -6.135 -5.496 0.00 0.00 0 -ATOM 50 H 1 1 2.593 -5.719 -5.266 0.00 0.00 0 -ATOM 51 H 1 1 3.385 -6.188 -6.466 0.00 0.00 0 -ATOM 52 O 1 1 5.930 -5.374 -4.810 0.00 0.00 0 -ATOM 53 H 1 1 5.049 -5.642 -5.067 0.00 0.00 0 -ATOM 54 H 1 1 5.973 -4.569 -5.346 0.00 0.00 0 -ATOM 55 O 1 1 3.360 -6.675 -1.176 0.00 0.00 0 -ATOM 56 H 1 1 3.503 -7.602 -1.239 0.00 0.00 0 -ATOM 57 H 1 1 3.449 -6.572 -0.230 0.00 0.00 0 -ATOM 58 O 1 1 5.778 -5.422 -1.946 0.00 0.00 0 -ATOM 59 H 1 1 5.792 -5.446 -2.910 0.00 0.00 0 -ATOM 60 H 1 1 4.842 -5.673 -1.817 0.00 0.00 0 -ATOM 61 O 1 1 5.557 -2.358 -5.764 0.00 0.00 0 -ATOM 62 H 1 1 6.314 -1.881 -5.318 0.00 0.00 0 -ATOM 63 H 1 1 4.779 -1.910 -5.282 0.00 0.00 0 -ATOM 64 O 1 1 3.442 -1.213 -4.753 0.00 0.00 0 -ATOM 65 H 1 1 2.676 -1.749 -5.129 0.00 0.00 0 -ATOM 66 H 1 1 3.273 -1.248 -3.740 0.00 0.00 0 -ATOM 67 O 1 1 6.125 -2.751 -1.193 0.00 0.00 0 -ATOM 68 H 1 1 5.965 -3.583 -1.628 0.00 0.00 0 -ATOM 69 H 1 1 5.839 -2.954 -0.251 0.00 0.00 0 -ATOM 70 O 1 1 3.803 -1.760 -1.897 0.00 0.00 0 -ATOM 71 H 1 1 4.772 -2.040 -1.667 0.00 0.00 0 -ATOM 72 H 1 1 3.808 -0.847 -1.473 0.00 0.00 0 -ATOM 73 O 1 1 -5.769 1.533 -5.481 0.00 0.00 0 -ATOM 74 H 1 1 -5.919 0.577 -5.118 0.00 0.00 0 -ATOM 75 H 1 1 -5.632 1.397 -6.401 0.00 0.00 0 -ATOM 76 O 1 1 -3.708 2.748 -4.347 0.00 0.00 0 -ATOM 77 H 1 1 -4.533 2.306 -4.576 0.00 0.00 0 -ATOM 78 H 1 1 -3.071 2.174 -4.891 0.00 0.00 0 -ATOM 79 O 1 1 -5.975 1.543 -1.206 0.00 0.00 0 -ATOM 80 H 1 1 -5.960 0.611 -1.511 0.00 0.00 0 -ATOM 81 H 1 1 -6.885 1.877 -1.530 0.00 0.00 0 -ATOM 82 O 1 1 -3.012 2.947 -1.760 0.00 0.00 0 -ATOM 83 H 1 1 -3.036 2.898 -2.729 0.00 0.00 0 -ATOM 84 H 1 1 -3.792 2.492 -1.388 0.00 0.00 0 -ATOM 85 O 1 1 -3.107 5.286 -5.209 0.00 0.00 0 -ATOM 86 H 1 1 -3.183 4.410 -4.815 0.00 0.00 0 -ATOM 87 H 1 1 -4.091 5.634 -5.010 0.00 0.00 0 -ATOM 88 O 1 1 -5.530 6.376 -4.721 0.00 0.00 0 -ATOM 89 H 1 1 -5.360 7.383 -5.070 0.00 0.00 0 -ATOM 90 H 1 1 -5.576 6.723 -3.734 0.00 0.00 0 -ATOM 91 O 1 1 -2.993 5.465 -0.766 0.00 0.00 0 -ATOM 92 H 1 1 -2.965 4.563 -1.095 0.00 0.00 0 -ATOM 93 H 1 1 -2.134 5.810 -1.162 0.00 0.00 0 -ATOM 94 O 1 1 -5.258 6.847 -2.218 0.00 0.00 0 -ATOM 95 H 1 1 -5.203 7.760 -1.908 0.00 0.00 0 -ATOM 96 H 1 1 -4.576 6.414 -1.623 0.00 0.00 0 -ATOM 97 O 1 1 -1.597 1.358 -5.483 0.00 0.00 0 -ATOM 98 H 1 1 -1.502 0.408 -5.193 0.00 0.00 0 -ATOM 99 H 1 1 -1.636 1.259 -6.486 0.00 0.00 0 -ATOM 100 O 1 1 0.943 2.411 -4.948 0.00 0.00 0 -ATOM 101 H 1 1 0.011 2.147 -5.209 0.00 0.00 0 -ATOM 102 H 1 1 0.928 3.385 -5.128 0.00 0.00 0 -ATOM 103 O 1 1 -0.835 1.085 -1.436 0.00 0.00 0 -ATOM 104 H 1 1 -1.406 1.872 -1.630 0.00 0.00 0 -ATOM 105 H 1 1 0.066 1.403 -1.722 0.00 0.00 0 -ATOM 106 O 1 1 1.362 2.364 -2.019 0.00 0.00 0 -ATOM 107 H 1 1 1.268 2.266 -3.031 0.00 0.00 0 -ATOM 108 H 1 1 1.390 3.354 -1.839 0.00 0.00 0 -ATOM 109 O 1 1 1.285 5.096 -5.301 0.00 0.00 0 -ATOM 110 H 1 1 0.550 5.665 -4.981 0.00 0.00 0 -ATOM 111 H 1 1 2.007 5.706 -5.239 0.00 0.00 0 -ATOM 112 O 1 1 -0.830 6.669 -4.467 0.00 0.00 0 -ATOM 113 H 1 1 -1.042 7.487 -4.906 0.00 0.00 0 -ATOM 114 H 1 1 -1.661 6.224 -4.731 0.00 0.00 0 -ATOM 115 O 1 1 1.407 4.852 -1.339 0.00 0.00 0 -ATOM 116 H 1 1 0.602 5.481 -1.491 0.00 0.00 0 -ATOM 117 H 1 1 1.331 4.889 -0.269 0.00 0.00 0 -ATOM 118 O 1 1 -0.737 6.310 -1.721 0.00 0.00 0 -ATOM 119 H 1 1 -0.892 7.275 -1.451 0.00 0.00 0 -ATOM 120 H 1 1 -0.840 6.536 -2.727 0.00 0.00 0 -ATOM 121 O 1 1 3.554 1.515 -5.416 0.00 0.00 0 -ATOM 122 H 1 1 3.590 0.538 -5.262 0.00 0.00 0 -ATOM 123 H 1 1 2.695 1.860 -5.189 0.00 0.00 0 -ATOM 124 O 1 1 5.626 2.999 -4.675 0.00 0.00 0 -ATOM 125 H 1 1 6.449 2.494 -4.948 0.00 0.00 0 -ATOM 126 H 1 1 4.997 2.304 -5.008 0.00 0.00 0 -ATOM 127 O 1 1 3.493 0.992 -1.100 0.00 0.00 0 -ATOM 128 H 1 1 2.736 1.580 -1.406 0.00 0.00 0 -ATOM 129 H 1 1 4.251 1.531 -1.421 0.00 0.00 0 -ATOM 130 O 1 1 5.209 2.702 -2.073 0.00 0.00 0 -ATOM 131 H 1 1 5.275 2.787 -3.094 0.00 0.00 0 -ATOM 132 H 1 1 5.512 3.606 -1.817 0.00 0.00 0 -ATOM 133 O 1 1 5.567 5.517 -5.555 0.00 0.00 0 -ATOM 134 H 1 1 6.546 5.762 -5.459 0.00 0.00 0 -ATOM 135 H 1 1 5.546 4.630 -5.092 0.00 0.00 0 -ATOM 136 O 1 1 3.277 6.743 -5.001 0.00 0.00 0 -ATOM 137 H 1 1 3.409 7.697 -4.988 0.00 0.00 0 -ATOM 138 H 1 1 4.161 6.357 -5.219 0.00 0.00 0 -ATOM 139 O 1 1 5.865 5.260 -1.597 0.00 0.00 0 -ATOM 140 H 1 1 6.500 5.752 -2.148 0.00 0.00 0 -ATOM 141 H 1 1 5.102 5.797 -1.777 0.00 0.00 0 -ATOM 142 O 1 1 3.496 6.317 -1.958 0.00 0.00 0 -ATOM 143 H 1 1 2.771 5.670 -1.746 0.00 0.00 0 -ATOM 144 H 1 1 3.480 6.469 -2.909 0.00 0.00 0 -ATOM 145 O 1 1 -5.712 -6.994 1.029 0.00 0.00 0 -ATOM 146 H 1 1 -6.503 -6.670 1.559 0.00 0.00 0 -ATOM 147 H 1 1 -5.714 -7.953 1.447 0.00 0.00 0 -ATOM 148 O 1 1 -3.325 -4.991 1.767 0.00 0.00 0 -ATOM 149 H 1 1 -3.878 -5.676 1.344 0.00 0.00 0 -ATOM 150 H 1 1 -2.487 -5.485 1.536 0.00 0.00 0 -ATOM 151 O 1 1 -5.500 -6.368 5.184 0.00 0.00 0 -ATOM 152 H 1 1 -5.566 -6.383 6.114 0.00 0.00 0 -ATOM 153 H 1 1 -6.405 -5.911 5.013 0.00 0.00 0 -ATOM 154 O 1 1 -3.373 -4.787 4.333 0.00 0.00 0 -ATOM 155 H 1 1 -3.421 -4.865 3.352 0.00 0.00 0 -ATOM 156 H 1 1 -4.105 -5.451 4.603 0.00 0.00 0 -ATOM 157 O 1 1 -3.640 -2.506 1.238 0.00 0.00 0 -ATOM 158 H 1 1 -3.737 -3.474 1.463 0.00 0.00 0 -ATOM 159 H 1 1 -2.710 -2.333 1.475 0.00 0.00 0 -ATOM 160 O 1 1 -6.019 -1.522 1.978 0.00 0.00 0 -ATOM 161 H 1 1 -5.028 -1.741 1.838 0.00 0.00 0 -ATOM 162 H 1 1 -5.867 -0.562 1.746 0.00 0.00 0 -ATOM 163 O 1 1 -3.451 -2.552 5.478 0.00 0.00 0 -ATOM 164 H 1 1 -3.426 -3.486 5.151 0.00 0.00 0 -ATOM 165 H 1 1 -2.755 -2.107 5.066 0.00 0.00 0 -ATOM 166 O 1 1 -5.840 -1.591 4.564 0.00 0.00 0 -ATOM 167 H 1 1 -5.956 -1.642 3.583 0.00 0.00 0 -ATOM 168 H 1 1 -5.001 -1.989 4.708 0.00 0.00 0 -ATOM 169 O 1 1 -1.334 -6.683 1.436 0.00 0.00 0 -ATOM 170 H 1 1 -0.428 -6.341 1.708 0.00 0.00 0 -ATOM 171 H 1 1 -1.230 -7.640 1.692 0.00 0.00 0 -ATOM 172 O 1 1 1.097 -5.348 1.953 0.00 0.00 0 -ATOM 173 H 1 1 1.341 -5.173 2.892 0.00 0.00 0 -ATOM 174 H 1 1 1.830 -5.833 1.654 0.00 0.00 0 -ATOM 175 O 1 1 -1.237 -6.196 5.286 0.00 0.00 0 -ATOM 176 H 1 1 -1.918 -5.570 4.827 0.00 0.00 0 -ATOM 177 H 1 1 -1.365 -7.000 4.717 0.00 0.00 0 -ATOM 178 O 1 1 1.198 -5.193 4.708 0.00 0.00 0 -ATOM 179 H 1 1 0.337 -5.558 4.961 0.00 0.00 0 -ATOM 180 H 1 1 0.891 -4.305 5.045 0.00 0.00 0 -ATOM 181 O 1 1 0.866 -2.601 1.264 0.00 0.00 0 -ATOM 182 H 1 1 1.135 -2.514 0.383 0.00 0.00 0 -ATOM 183 H 1 1 0.975 -3.543 1.363 0.00 0.00 0 -ATOM 184 O 1 1 -1.326 -1.520 2.253 0.00 0.00 0 -ATOM 185 H 1 1 -0.476 -1.880 1.805 0.00 0.00 0 -ATOM 186 H 1 1 -1.433 -0.598 1.882 0.00 0.00 0 -ATOM 187 O 1 1 0.822 -2.789 5.509 0.00 0.00 0 -ATOM 188 H 1 1 0.075 -2.158 5.302 0.00 0.00 0 -ATOM 189 H 1 1 1.648 -2.339 5.078 0.00 0.00 0 -ATOM 190 O 1 1 -0.946 -1.144 4.899 0.00 0.00 0 -ATOM 191 H 1 1 -1.145 -1.277 3.943 0.00 0.00 0 -ATOM 192 H 1 1 -1.205 -0.242 5.103 0.00 0.00 0 -ATOM 193 O 1 1 3.440 -6.856 1.485 0.00 0.00 0 -ATOM 194 H 1 1 4.272 -6.518 1.823 0.00 0.00 0 -ATOM 195 H 1 1 3.658 -7.744 1.719 0.00 0.00 0 -ATOM 196 O 1 1 5.644 -5.613 2.184 0.00 0.00 0 -ATOM 197 H 1 1 5.749 -5.369 3.163 0.00 0.00 0 -ATOM 198 H 1 1 5.496 -4.750 1.801 0.00 0.00 0 -ATOM 199 O 1 1 3.387 -6.371 5.352 0.00 0.00 0 -ATOM 200 H 1 1 2.559 -6.051 4.867 0.00 0.00 0 -ATOM 201 H 1 1 3.356 -7.300 5.086 0.00 0.00 0 -ATOM 202 O 1 1 5.796 -5.066 4.714 0.00 0.00 0 -ATOM 203 H 1 1 4.930 -5.417 5.033 0.00 0.00 0 -ATOM 204 H 1 1 5.622 -4.080 4.906 0.00 0.00 0 -ATOM 205 O 1 1 5.383 -2.942 1.330 0.00 0.00 0 -ATOM 206 H 1 1 6.176 -2.347 1.661 0.00 0.00 0 -ATOM 207 H 1 1 4.648 -2.554 1.806 0.00 0.00 0 -ATOM 208 O 1 1 3.087 -1.284 2.121 0.00 0.00 0 -ATOM 209 H 1 1 2.281 -1.652 1.812 0.00 0.00 0 -ATOM 210 H 1 1 2.894 -1.305 3.077 0.00 0.00 0 -ATOM 211 O 1 1 5.262 -2.556 5.095 0.00 0.00 0 -ATOM 212 H 1 1 5.374 -2.481 6.045 0.00 0.00 0 -ATOM 213 H 1 1 6.101 -2.048 4.879 0.00 0.00 0 -ATOM 214 O 1 1 2.859 -1.243 4.758 0.00 0.00 0 -ATOM 215 H 1 1 3.732 -1.601 4.994 0.00 0.00 0 -ATOM 216 H 1 1 2.991 -0.286 4.936 0.00 0.00 0 -ATOM 217 O 1 1 -5.532 1.164 1.278 0.00 0.00 0 -ATOM 218 H 1 1 -5.626 1.486 0.330 0.00 0.00 0 -ATOM 219 H 1 1 -6.352 1.495 1.620 0.00 0.00 0 -ATOM 220 O 1 1 -3.381 2.377 2.155 0.00 0.00 0 -ATOM 221 H 1 1 -4.122 1.814 1.796 0.00 0.00 0 -ATOM 222 H 1 1 -2.616 1.818 1.911 0.00 0.00 0 -ATOM 223 O 1 1 -5.651 1.126 5.370 0.00 0.00 0 -ATOM 224 H 1 1 -5.688 0.197 5.127 0.00 0.00 0 -ATOM 225 H 1 1 -6.459 1.590 5.057 0.00 0.00 0 -ATOM 226 O 1 1 -3.506 2.925 4.746 0.00 0.00 0 -ATOM 227 H 1 1 -3.555 2.859 3.779 0.00 0.00 0 -ATOM 228 H 1 1 -4.341 2.411 5.047 0.00 0.00 0 -ATOM 229 O 1 1 -3.485 5.112 1.767 0.00 0.00 0 -ATOM 230 H 1 1 -3.406 5.305 0.766 0.00 0.00 0 -ATOM 231 H 1 1 -3.290 4.151 1.788 0.00 0.00 0 -ATOM 232 O 1 1 -5.777 6.345 2.219 0.00 0.00 0 -ATOM 233 H 1 1 -4.853 5.962 2.191 0.00 0.00 0 -ATOM 234 H 1 1 -5.862 6.354 3.189 0.00 0.00 0 -ATOM 235 O 1 1 -3.160 5.435 5.660 0.00 0.00 0 -ATOM 236 H 1 1 -3.046 5.331 6.684 0.00 0.00 0 -ATOM 237 H 1 1 -3.297 4.529 5.278 0.00 0.00 0 -ATOM 238 O 1 1 -5.580 6.519 4.846 0.00 0.00 0 -ATOM 239 H 1 1 -5.188 7.469 4.828 0.00 0.00 0 -ATOM 240 H 1 1 -4.736 6.087 5.018 0.00 0.00 0 -ATOM 241 O 1 1 -1.140 0.851 1.110 0.00 0.00 0 -ATOM 242 H 1 1 -0.967 1.054 0.164 0.00 0.00 0 -ATOM 243 H 1 1 -0.426 1.318 1.440 0.00 0.00 0 -ATOM 244 O 1 1 0.851 2.379 1.980 0.00 0.00 0 -ATOM 245 H 1 1 0.923 2.494 3.088 0.00 0.00 0 -ATOM 246 H 1 1 1.840 2.070 1.898 0.00 0.00 0 -ATOM 247 O 1 1 -1.511 1.258 5.238 0.00 0.00 0 -ATOM 248 H 1 1 -2.251 1.758 4.833 0.00 0.00 0 -ATOM 249 H 1 1 -0.799 1.762 4.836 0.00 0.00 0 -ATOM 250 O 1 1 0.972 2.741 4.455 0.00 0.00 0 -ATOM 251 H 1 1 1.064 3.688 4.856 0.00 0.00 0 -ATOM 252 H 1 1 1.794 2.321 4.801 0.00 0.00 0 -ATOM 253 O 1 1 1.069 5.046 1.151 0.00 0.00 0 -ATOM 254 H 1 1 0.880 4.152 1.502 0.00 0.00 0 -ATOM 255 H 1 1 0.320 5.606 1.455 0.00 0.00 0 -ATOM 256 O 1 1 -1.156 6.507 2.097 0.00 0.00 0 -ATOM 257 H 1 1 -2.012 6.069 1.972 0.00 0.00 0 -ATOM 258 H 1 1 -1.169 6.462 3.168 0.00 0.00 0 -ATOM 259 O 1 1 1.176 5.049 5.509 0.00 0.00 0 -ATOM 260 H 1 1 1.256 4.987 6.537 0.00 0.00 0 -ATOM 261 H 1 1 1.905 5.616 5.204 0.00 0.00 0 -ATOM 262 O 1 1 -0.996 6.696 4.708 0.00 0.00 0 -ATOM 263 H 1 1 -1.563 5.935 5.094 0.00 0.00 0 -ATOM 264 H 1 1 -0.106 6.402 5.125 0.00 0.00 0 -ATOM 265 O 1 1 3.535 1.308 1.520 0.00 0.00 0 -ATOM 266 H 1 1 3.555 1.178 0.520 0.00 0.00 0 -ATOM 267 H 1 1 3.391 0.340 1.745 0.00 0.00 0 -ATOM 268 O 1 1 5.781 2.464 2.167 0.00 0.00 0 -ATOM 269 H 1 1 4.940 2.101 1.786 0.00 0.00 0 -ATOM 270 H 1 1 5.679 3.354 1.711 0.00 0.00 0 -ATOM 271 O 1 1 3.508 1.597 5.397 0.00 0.00 0 -ATOM 272 H 1 1 3.553 1.679 6.367 0.00 0.00 0 -ATOM 273 H 1 1 4.429 1.904 5.126 0.00 0.00 0 -ATOM 274 O 1 1 5.840 2.772 4.746 0.00 0.00 0 -ATOM 275 H 1 1 5.785 2.588 3.800 0.00 0.00 0 -ATOM 276 H 1 1 5.640 3.728 4.782 0.00 0.00 0 -ATOM 277 O 1 1 5.642 4.767 1.077 0.00 0.00 0 -ATOM 278 H 1 1 5.781 4.830 0.076 0.00 0.00 0 -ATOM 279 H 1 1 6.371 5.333 1.448 0.00 0.00 0 -ATOM 280 O 1 1 3.489 6.149 1.899 0.00 0.00 0 -ATOM 281 H 1 1 2.673 5.691 1.534 0.00 0.00 0 -ATOM 282 H 1 1 4.216 5.549 1.574 0.00 0.00 0 -ATOM 283 O 1 1 5.632 5.818 5.272 0.00 0.00 0 -ATOM 284 H 1 1 5.566 5.858 6.244 0.00 0.00 0 -ATOM 285 H 1 1 6.605 5.994 5.170 0.00 0.00 0 -ATOM 286 O 1 1 3.316 6.627 4.427 0.00 0.00 0 -ATOM 287 H 1 1 3.336 6.469 3.513 0.00 0.00 0 -ATOM 288 H 1 1 4.190 6.388 4.699 0.00 0.00 0 -END -TITLE Step: 640 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.419 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.255 -6.701 -5.565 0.00 0.00 0 -ATOM 2 H 1 1 -4.445 -6.141 -5.272 0.00 0.00 0 -ATOM 3 H 1 1 -5.995 -6.244 -5.188 0.00 0.00 0 -ATOM 4 O 1 1 -3.448 -5.068 -4.736 0.00 0.00 0 -ATOM 5 H 1 1 -3.201 -5.066 -3.744 0.00 0.00 0 -ATOM 6 H 1 1 -3.482 -4.080 -4.684 0.00 0.00 0 -ATOM 7 O 1 1 -5.099 -6.230 -1.406 0.00 0.00 0 -ATOM 8 H 1 1 -6.046 -5.910 -1.604 0.00 0.00 0 -ATOM 9 H 1 1 -5.337 -6.484 -0.456 0.00 0.00 0 -ATOM 10 O 1 1 -3.034 -4.914 -2.172 0.00 0.00 0 -ATOM 11 H 1 1 -3.804 -5.357 -1.797 0.00 0.00 0 -ATOM 12 H 1 1 -3.196 -4.010 -1.771 0.00 0.00 0 -ATOM 13 O 1 1 -3.594 -2.329 -5.288 0.00 0.00 0 -ATOM 14 H 1 1 -2.862 -1.671 -5.122 0.00 0.00 0 -ATOM 15 H 1 1 -3.547 -2.357 -6.299 0.00 0.00 0 -ATOM 16 O 1 1 -5.865 -1.133 -4.705 0.00 0.00 0 -ATOM 17 H 1 1 -5.006 -1.695 -4.883 0.00 0.00 0 -ATOM 18 H 1 1 -5.837 -1.049 -3.677 0.00 0.00 0 -ATOM 19 O 1 1 -3.624 -2.377 -1.361 0.00 0.00 0 -ATOM 20 H 1 1 -2.718 -2.029 -1.567 0.00 0.00 0 -ATOM 21 H 1 1 -3.650 -2.259 -0.381 0.00 0.00 0 -ATOM 22 O 1 1 -5.692 -0.967 -2.141 0.00 0.00 0 -ATOM 23 H 1 1 -4.876 -1.464 -1.963 0.00 0.00 0 -ATOM 24 H 1 1 -6.350 -1.591 -1.721 0.00 0.00 0 -ATOM 25 O 1 1 -1.379 -6.594 -5.495 0.00 0.00 0 -ATOM 26 H 1 1 -2.114 -5.981 -5.255 0.00 0.00 0 -ATOM 27 H 1 1 -1.348 -6.438 -6.468 0.00 0.00 0 -ATOM 28 O 1 1 0.972 -5.408 -4.725 0.00 0.00 0 -ATOM 29 H 1 1 0.117 -5.896 -4.991 0.00 0.00 0 -ATOM 30 H 1 1 0.939 -5.412 -3.704 0.00 0.00 0 -ATOM 31 O 1 1 -1.137 -6.751 -1.146 0.00 0.00 0 -ATOM 32 H 1 1 -1.714 -6.113 -1.563 0.00 0.00 0 -ATOM 33 H 1 1 -1.363 -6.661 -0.228 0.00 0.00 0 -ATOM 34 O 1 1 1.306 -5.324 -2.048 0.00 0.00 0 -ATOM 35 H 1 1 0.577 -5.811 -1.721 0.00 0.00 0 -ATOM 36 H 1 1 2.109 -5.815 -1.753 0.00 0.00 0 -ATOM 37 O 1 1 0.988 -2.487 -5.332 0.00 0.00 0 -ATOM 38 H 1 1 1.058 -3.433 -5.200 0.00 0.00 0 -ATOM 39 H 1 1 1.027 -2.519 -6.324 0.00 0.00 0 -ATOM 40 O 1 1 -1.297 -1.096 -4.585 0.00 0.00 0 -ATOM 41 H 1 1 -0.468 -1.598 -4.938 0.00 0.00 0 -ATOM 42 H 1 1 -1.137 -1.349 -3.650 0.00 0.00 0 -ATOM 43 O 1 1 1.265 -2.691 -1.320 0.00 0.00 0 -ATOM 44 H 1 1 1.389 -3.608 -1.577 0.00 0.00 0 -ATOM 45 H 1 1 2.163 -2.403 -1.574 0.00 0.00 0 -ATOM 46 O 1 1 -1.047 -1.594 -1.803 0.00 0.00 0 -ATOM 47 H 1 1 -0.226 -2.017 -1.493 0.00 0.00 0 -ATOM 48 H 1 1 -0.995 -0.611 -1.687 0.00 0.00 0 -ATOM 49 O 1 1 3.467 -6.140 -5.502 0.00 0.00 0 -ATOM 50 H 1 1 2.607 -5.709 -5.259 0.00 0.00 0 -ATOM 51 H 1 1 3.411 -6.210 -6.450 0.00 0.00 0 -ATOM 52 O 1 1 5.944 -5.358 -4.800 0.00 0.00 0 -ATOM 53 H 1 1 5.051 -5.659 -5.017 0.00 0.00 0 -ATOM 54 H 1 1 6.029 -4.619 -5.355 0.00 0.00 0 -ATOM 55 O 1 1 3.344 -6.663 -1.182 0.00 0.00 0 -ATOM 56 H 1 1 3.499 -7.678 -1.283 0.00 0.00 0 -ATOM 57 H 1 1 3.463 -6.576 -0.215 0.00 0.00 0 -ATOM 58 O 1 1 5.795 -5.430 -1.950 0.00 0.00 0 -ATOM 59 H 1 1 5.816 -5.457 -2.925 0.00 0.00 0 -ATOM 60 H 1 1 4.896 -5.704 -1.790 0.00 0.00 0 -ATOM 61 O 1 1 5.563 -2.345 -5.753 0.00 0.00 0 -ATOM 62 H 1 1 6.368 -1.847 -5.344 0.00 0.00 0 -ATOM 63 H 1 1 4.784 -1.921 -5.201 0.00 0.00 0 -ATOM 64 O 1 1 3.433 -1.220 -4.758 0.00 0.00 0 -ATOM 65 H 1 1 2.749 -1.774 -5.022 0.00 0.00 0 -ATOM 66 H 1 1 3.238 -1.280 -3.780 0.00 0.00 0 -ATOM 67 O 1 1 6.136 -2.745 -1.183 0.00 0.00 0 -ATOM 68 H 1 1 6.004 -3.656 -1.623 0.00 0.00 0 -ATOM 69 H 1 1 5.851 -3.050 -0.196 0.00 0.00 0 -ATOM 70 O 1 1 3.795 -1.750 -1.906 0.00 0.00 0 -ATOM 71 H 1 1 4.805 -2.038 -1.681 0.00 0.00 0 -ATOM 72 H 1 1 3.766 -0.848 -1.505 0.00 0.00 0 -ATOM 73 O 1 1 -5.772 1.541 -5.473 0.00 0.00 0 -ATOM 74 H 1 1 -5.933 0.589 -5.142 0.00 0.00 0 -ATOM 75 H 1 1 -5.640 1.379 -6.458 0.00 0.00 0 -ATOM 76 O 1 1 -3.678 2.749 -4.348 0.00 0.00 0 -ATOM 77 H 1 1 -4.575 2.362 -4.650 0.00 0.00 0 -ATOM 78 H 1 1 -3.100 2.177 -4.876 0.00 0.00 0 -ATOM 79 O 1 1 -5.980 1.540 -1.194 0.00 0.00 0 -ATOM 80 H 1 1 -5.907 0.625 -1.518 0.00 0.00 0 -ATOM 81 H 1 1 -6.865 1.884 -1.489 0.00 0.00 0 -ATOM 82 O 1 1 -3.018 2.957 -1.751 0.00 0.00 0 -ATOM 83 H 1 1 -3.056 2.859 -2.780 0.00 0.00 0 -ATOM 84 H 1 1 -3.777 2.505 -1.388 0.00 0.00 0 -ATOM 85 O 1 1 -3.117 5.286 -5.213 0.00 0.00 0 -ATOM 86 H 1 1 -3.194 4.401 -4.800 0.00 0.00 0 -ATOM 87 H 1 1 -4.061 5.634 -5.050 0.00 0.00 0 -ATOM 88 O 1 1 -5.539 6.369 -4.711 0.00 0.00 0 -ATOM 89 H 1 1 -5.396 7.301 -5.084 0.00 0.00 0 -ATOM 90 H 1 1 -5.630 6.727 -3.775 0.00 0.00 0 -ATOM 91 O 1 1 -2.992 5.473 -0.770 0.00 0.00 0 -ATOM 92 H 1 1 -2.978 4.553 -1.100 0.00 0.00 0 -ATOM 93 H 1 1 -2.170 5.802 -1.144 0.00 0.00 0 -ATOM 94 O 1 1 -5.265 6.835 -2.208 0.00 0.00 0 -ATOM 95 H 1 1 -5.208 7.761 -1.958 0.00 0.00 0 -ATOM 96 H 1 1 -4.664 6.382 -1.672 0.00 0.00 0 -ATOM 97 O 1 1 -1.591 1.359 -5.469 0.00 0.00 0 -ATOM 98 H 1 1 -1.540 0.447 -5.207 0.00 0.00 0 -ATOM 99 H 1 1 -1.641 1.298 -6.419 0.00 0.00 0 -ATOM 100 O 1 1 0.928 2.418 -4.953 0.00 0.00 0 -ATOM 101 H 1 1 0.003 2.189 -5.184 0.00 0.00 0 -ATOM 102 H 1 1 0.875 3.350 -5.089 0.00 0.00 0 -ATOM 103 O 1 1 -0.849 1.088 -1.444 0.00 0.00 0 -ATOM 104 H 1 1 -1.410 1.817 -1.624 0.00 0.00 0 -ATOM 105 H 1 1 0.020 1.427 -1.706 0.00 0.00 0 -ATOM 106 O 1 1 1.363 2.362 -2.022 0.00 0.00 0 -ATOM 107 H 1 1 1.224 2.252 -3.008 0.00 0.00 0 -ATOM 108 H 1 1 1.395 3.344 -1.808 0.00 0.00 0 -ATOM 109 O 1 1 1.292 5.087 -5.302 0.00 0.00 0 -ATOM 110 H 1 1 0.515 5.745 -5.033 0.00 0.00 0 -ATOM 111 H 1 1 2.030 5.753 -5.223 0.00 0.00 0 -ATOM 112 O 1 1 -0.840 6.669 -4.463 0.00 0.00 0 -ATOM 113 H 1 1 -0.986 7.602 -4.932 0.00 0.00 0 -ATOM 114 H 1 1 -1.660 6.161 -4.775 0.00 0.00 0 -ATOM 115 O 1 1 1.416 4.839 -1.351 0.00 0.00 0 -ATOM 116 H 1 1 0.655 5.464 -1.461 0.00 0.00 0 -ATOM 117 H 1 1 1.348 4.864 -0.318 0.00 0.00 0 -ATOM 118 O 1 1 -0.730 6.324 -1.725 0.00 0.00 0 -ATOM 119 H 1 1 -0.862 7.242 -1.538 0.00 0.00 0 -ATOM 120 H 1 1 -0.773 6.528 -2.693 0.00 0.00 0 -ATOM 121 O 1 1 3.565 1.511 -5.411 0.00 0.00 0 -ATOM 122 H 1 1 3.503 0.562 -5.335 0.00 0.00 0 -ATOM 123 H 1 1 2.678 1.824 -5.168 0.00 0.00 0 -ATOM 124 O 1 1 5.623 2.994 -4.669 0.00 0.00 0 -ATOM 125 H 1 1 6.415 2.494 -4.963 0.00 0.00 0 -ATOM 126 H 1 1 4.968 2.312 -4.989 0.00 0.00 0 -ATOM 127 O 1 1 3.494 1.005 -1.102 0.00 0.00 0 -ATOM 128 H 1 1 2.736 1.591 -1.328 0.00 0.00 0 -ATOM 129 H 1 1 4.224 1.521 -1.407 0.00 0.00 0 -ATOM 130 O 1 1 5.212 2.667 -2.088 0.00 0.00 0 -ATOM 131 H 1 1 5.273 2.740 -3.048 0.00 0.00 0 -ATOM 132 H 1 1 5.469 3.587 -1.849 0.00 0.00 0 -ATOM 133 O 1 1 5.567 5.521 -5.550 0.00 0.00 0 -ATOM 134 H 1 1 6.566 5.692 -5.445 0.00 0.00 0 -ATOM 135 H 1 1 5.558 4.629 -5.106 0.00 0.00 0 -ATOM 136 O 1 1 3.293 6.758 -4.986 0.00 0.00 0 -ATOM 137 H 1 1 3.416 7.717 -4.990 0.00 0.00 0 -ATOM 138 H 1 1 4.220 6.318 -5.188 0.00 0.00 0 -ATOM 139 O 1 1 5.869 5.241 -1.587 0.00 0.00 0 -ATOM 140 H 1 1 6.491 5.796 -2.094 0.00 0.00 0 -ATOM 141 H 1 1 5.016 5.811 -1.774 0.00 0.00 0 -ATOM 142 O 1 1 3.497 6.304 -1.959 0.00 0.00 0 -ATOM 143 H 1 1 2.749 5.715 -1.721 0.00 0.00 0 -ATOM 144 H 1 1 3.481 6.419 -2.938 0.00 0.00 0 -ATOM 145 O 1 1 -5.700 -6.992 1.034 0.00 0.00 0 -ATOM 146 H 1 1 -6.483 -6.658 1.511 0.00 0.00 0 -ATOM 147 H 1 1 -5.703 -7.911 1.408 0.00 0.00 0 -ATOM 148 O 1 1 -3.332 -4.988 1.766 0.00 0.00 0 -ATOM 149 H 1 1 -3.845 -5.635 1.342 0.00 0.00 0 -ATOM 150 H 1 1 -2.475 -5.465 1.545 0.00 0.00 0 -ATOM 151 O 1 1 -5.478 -6.374 5.189 0.00 0.00 0 -ATOM 152 H 1 1 -5.606 -6.386 6.205 0.00 0.00 0 -ATOM 153 H 1 1 -6.354 -5.918 5.036 0.00 0.00 0 -ATOM 154 O 1 1 -3.352 -4.780 4.327 0.00 0.00 0 -ATOM 155 H 1 1 -3.380 -4.951 3.317 0.00 0.00 0 -ATOM 156 H 1 1 -4.083 -5.447 4.617 0.00 0.00 0 -ATOM 157 O 1 1 -3.645 -2.480 1.221 0.00 0.00 0 -ATOM 158 H 1 1 -3.683 -3.459 1.390 0.00 0.00 0 -ATOM 159 H 1 1 -2.708 -2.286 1.530 0.00 0.00 0 -ATOM 160 O 1 1 -6.019 -1.529 1.968 0.00 0.00 0 -ATOM 161 H 1 1 -5.021 -1.747 1.863 0.00 0.00 0 -ATOM 162 H 1 1 -5.873 -0.558 1.718 0.00 0.00 0 -ATOM 163 O 1 1 -3.456 -2.550 5.479 0.00 0.00 0 -ATOM 164 H 1 1 -3.402 -3.472 5.076 0.00 0.00 0 -ATOM 165 H 1 1 -2.767 -2.032 5.036 0.00 0.00 0 -ATOM 166 O 1 1 -5.843 -1.589 4.574 0.00 0.00 0 -ATOM 167 H 1 1 -5.953 -1.633 3.584 0.00 0.00 0 -ATOM 168 H 1 1 -4.996 -1.951 4.714 0.00 0.00 0 -ATOM 169 O 1 1 -1.323 -6.679 1.411 0.00 0.00 0 -ATOM 170 H 1 1 -0.432 -6.355 1.660 0.00 0.00 0 -ATOM 171 H 1 1 -1.213 -7.650 1.673 0.00 0.00 0 -ATOM 172 O 1 1 1.097 -5.343 1.937 0.00 0.00 0 -ATOM 173 H 1 1 1.321 -5.220 2.870 0.00 0.00 0 -ATOM 174 H 1 1 1.851 -5.849 1.619 0.00 0.00 0 -ATOM 175 O 1 1 -1.235 -6.200 5.285 0.00 0.00 0 -ATOM 176 H 1 1 -1.921 -5.612 4.868 0.00 0.00 0 -ATOM 177 H 1 1 -1.369 -7.008 4.818 0.00 0.00 0 -ATOM 178 O 1 1 1.201 -5.180 4.701 0.00 0.00 0 -ATOM 179 H 1 1 0.322 -5.577 4.954 0.00 0.00 0 -ATOM 180 H 1 1 0.913 -4.267 5.022 0.00 0.00 0 -ATOM 181 O 1 1 0.859 -2.589 1.272 0.00 0.00 0 -ATOM 182 H 1 1 1.144 -2.539 0.325 0.00 0.00 0 -ATOM 183 H 1 1 1.080 -3.616 1.290 0.00 0.00 0 -ATOM 184 O 1 1 -1.331 -1.512 2.255 0.00 0.00 0 -ATOM 185 H 1 1 -0.485 -1.857 1.780 0.00 0.00 0 -ATOM 186 H 1 1 -1.425 -0.616 1.779 0.00 0.00 0 -ATOM 187 O 1 1 0.819 -2.797 5.514 0.00 0.00 0 -ATOM 188 H 1 1 0.036 -2.121 5.293 0.00 0.00 0 -ATOM 189 H 1 1 1.621 -2.406 5.164 0.00 0.00 0 -ATOM 190 O 1 1 -0.948 -1.172 4.901 0.00 0.00 0 -ATOM 191 H 1 1 -1.069 -1.253 3.961 0.00 0.00 0 -ATOM 192 H 1 1 -1.243 -0.224 5.095 0.00 0.00 0 -ATOM 193 O 1 1 3.440 -6.863 1.488 0.00 0.00 0 -ATOM 194 H 1 1 4.281 -6.489 1.827 0.00 0.00 0 -ATOM 195 H 1 1 3.682 -7.826 1.721 0.00 0.00 0 -ATOM 196 O 1 1 5.636 -5.617 2.196 0.00 0.00 0 -ATOM 197 H 1 1 5.767 -5.356 3.125 0.00 0.00 0 -ATOM 198 H 1 1 5.472 -4.724 1.863 0.00 0.00 0 -ATOM 199 O 1 1 3.378 -6.361 5.349 0.00 0.00 0 -ATOM 200 H 1 1 2.520 -6.032 4.877 0.00 0.00 0 -ATOM 201 H 1 1 3.306 -7.264 5.052 0.00 0.00 0 -ATOM 202 O 1 1 5.792 -5.080 4.717 0.00 0.00 0 -ATOM 203 H 1 1 4.875 -5.454 4.964 0.00 0.00 0 -ATOM 204 H 1 1 5.651 -4.128 4.866 0.00 0.00 0 -ATOM 205 O 1 1 5.373 -2.935 1.323 0.00 0.00 0 -ATOM 206 H 1 1 6.074 -2.344 1.611 0.00 0.00 0 -ATOM 207 H 1 1 4.652 -2.558 1.825 0.00 0.00 0 -ATOM 208 O 1 1 3.092 -1.286 2.110 0.00 0.00 0 -ATOM 209 H 1 1 2.241 -1.699 1.803 0.00 0.00 0 -ATOM 210 H 1 1 2.918 -1.347 3.049 0.00 0.00 0 -ATOM 211 O 1 1 5.254 -2.559 5.091 0.00 0.00 0 -ATOM 212 H 1 1 5.367 -2.491 6.041 0.00 0.00 0 -ATOM 213 H 1 1 6.053 -2.065 4.877 0.00 0.00 0 -ATOM 214 O 1 1 2.868 -1.233 4.746 0.00 0.00 0 -ATOM 215 H 1 1 3.800 -1.561 4.954 0.00 0.00 0 -ATOM 216 H 1 1 2.968 -0.313 4.922 0.00 0.00 0 -ATOM 217 O 1 1 -5.530 1.156 1.273 0.00 0.00 0 -ATOM 218 H 1 1 -5.641 1.467 0.326 0.00 0.00 0 -ATOM 219 H 1 1 -6.396 1.539 1.677 0.00 0.00 0 -ATOM 220 O 1 1 -3.384 2.392 2.161 0.00 0.00 0 -ATOM 221 H 1 1 -4.104 1.824 1.793 0.00 0.00 0 -ATOM 222 H 1 1 -2.642 1.840 1.940 0.00 0.00 0 -ATOM 223 O 1 1 -5.647 1.126 5.375 0.00 0.00 0 -ATOM 224 H 1 1 -5.667 0.204 5.115 0.00 0.00 0 -ATOM 225 H 1 1 -6.508 1.595 5.125 0.00 0.00 0 -ATOM 226 O 1 1 -3.506 2.929 4.748 0.00 0.00 0 -ATOM 227 H 1 1 -3.527 2.867 3.796 0.00 0.00 0 -ATOM 228 H 1 1 -4.368 2.452 5.029 0.00 0.00 0 -ATOM 229 O 1 1 -3.470 5.119 1.773 0.00 0.00 0 -ATOM 230 H 1 1 -3.377 5.251 0.725 0.00 0.00 0 -ATOM 231 H 1 1 -3.333 4.137 1.787 0.00 0.00 0 -ATOM 232 O 1 1 -5.787 6.346 2.218 0.00 0.00 0 -ATOM 233 H 1 1 -4.850 6.023 2.146 0.00 0.00 0 -ATOM 234 H 1 1 -5.853 6.365 3.271 0.00 0.00 0 -ATOM 235 O 1 1 -3.157 5.444 5.654 0.00 0.00 0 -ATOM 236 H 1 1 -3.017 5.337 6.661 0.00 0.00 0 -ATOM 237 H 1 1 -3.327 4.528 5.296 0.00 0.00 0 -ATOM 238 O 1 1 -5.594 6.528 4.838 0.00 0.00 0 -ATOM 239 H 1 1 -5.159 7.391 4.799 0.00 0.00 0 -ATOM 240 H 1 1 -4.706 6.032 5.060 0.00 0.00 0 -ATOM 241 O 1 1 -1.144 0.854 1.115 0.00 0.00 0 -ATOM 242 H 1 1 -0.984 1.062 0.203 0.00 0.00 0 -ATOM 243 H 1 1 -0.422 1.344 1.482 0.00 0.00 0 -ATOM 244 O 1 1 0.858 2.372 1.972 0.00 0.00 0 -ATOM 245 H 1 1 0.944 2.514 3.038 0.00 0.00 0 -ATOM 246 H 1 1 1.738 2.035 1.922 0.00 0.00 0 -ATOM 247 O 1 1 -1.500 1.250 5.241 0.00 0.00 0 -ATOM 248 H 1 1 -2.253 1.773 4.865 0.00 0.00 0 -ATOM 249 H 1 1 -0.823 1.814 4.847 0.00 0.00 0 -ATOM 250 O 1 1 0.965 2.724 4.461 0.00 0.00 0 -ATOM 251 H 1 1 1.045 3.675 4.878 0.00 0.00 0 -ATOM 252 H 1 1 1.772 2.352 4.819 0.00 0.00 0 -ATOM 253 O 1 1 1.079 5.052 1.159 0.00 0.00 0 -ATOM 254 H 1 1 0.914 4.154 1.533 0.00 0.00 0 -ATOM 255 H 1 1 0.302 5.563 1.390 0.00 0.00 0 -ATOM 256 O 1 1 -1.167 6.517 2.114 0.00 0.00 0 -ATOM 257 H 1 1 -2.038 6.076 1.960 0.00 0.00 0 -ATOM 258 H 1 1 -1.171 6.553 3.145 0.00 0.00 0 -ATOM 259 O 1 1 1.170 5.052 5.489 0.00 0.00 0 -ATOM 260 H 1 1 1.268 4.942 6.501 0.00 0.00 0 -ATOM 261 H 1 1 1.930 5.550 5.179 0.00 0.00 0 -ATOM 262 O 1 1 -1.004 6.696 4.702 0.00 0.00 0 -ATOM 263 H 1 1 -1.580 5.985 5.036 0.00 0.00 0 -ATOM 264 H 1 1 -0.195 6.414 5.086 0.00 0.00 0 -ATOM 265 O 1 1 3.541 1.308 1.521 0.00 0.00 0 -ATOM 266 H 1 1 3.545 1.162 0.513 0.00 0.00 0 -ATOM 267 H 1 1 3.392 0.338 1.794 0.00 0.00 0 -ATOM 268 O 1 1 5.787 2.459 2.177 0.00 0.00 0 -ATOM 269 H 1 1 4.930 2.149 1.789 0.00 0.00 0 -ATOM 270 H 1 1 5.695 3.334 1.738 0.00 0.00 0 -ATOM 271 O 1 1 3.506 1.622 5.396 0.00 0.00 0 -ATOM 272 H 1 1 3.626 1.676 6.355 0.00 0.00 0 -ATOM 273 H 1 1 4.349 1.849 5.110 0.00 0.00 0 -ATOM 274 O 1 1 5.835 2.757 4.729 0.00 0.00 0 -ATOM 275 H 1 1 5.794 2.588 3.744 0.00 0.00 0 -ATOM 276 H 1 1 5.619 3.695 4.719 0.00 0.00 0 -ATOM 277 O 1 1 5.651 4.775 1.052 0.00 0.00 0 -ATOM 278 H 1 1 5.739 4.850 0.075 0.00 0.00 0 -ATOM 279 H 1 1 6.371 5.330 1.455 0.00 0.00 0 -ATOM 280 O 1 1 3.497 6.136 1.898 0.00 0.00 0 -ATOM 281 H 1 1 2.678 5.694 1.499 0.00 0.00 0 -ATOM 282 H 1 1 4.234 5.591 1.666 0.00 0.00 0 -ATOM 283 O 1 1 5.625 5.819 5.279 0.00 0.00 0 -ATOM 284 H 1 1 5.546 5.821 6.233 0.00 0.00 0 -ATOM 285 H 1 1 6.633 6.028 5.161 0.00 0.00 0 -ATOM 286 O 1 1 3.306 6.619 4.439 0.00 0.00 0 -ATOM 287 H 1 1 3.362 6.497 3.479 0.00 0.00 0 -ATOM 288 H 1 1 4.255 6.375 4.666 0.00 0.00 0 -END -TITLE Step: 650 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.406 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.250 -6.701 -5.570 0.00 0.00 0 -ATOM 2 H 1 1 -4.485 -6.187 -5.232 0.00 0.00 0 -ATOM 3 H 1 1 -6.008 -6.202 -5.162 0.00 0.00 0 -ATOM 4 O 1 1 -3.466 -5.064 -4.725 0.00 0.00 0 -ATOM 5 H 1 1 -3.318 -5.117 -3.700 0.00 0.00 0 -ATOM 6 H 1 1 -3.420 -4.055 -4.710 0.00 0.00 0 -ATOM 7 O 1 1 -5.098 -6.237 -1.392 0.00 0.00 0 -ATOM 8 H 1 1 -6.029 -5.914 -1.628 0.00 0.00 0 -ATOM 9 H 1 1 -5.319 -6.518 -0.395 0.00 0.00 0 -ATOM 10 O 1 1 -3.042 -4.912 -2.167 0.00 0.00 0 -ATOM 11 H 1 1 -3.854 -5.353 -1.807 0.00 0.00 0 -ATOM 12 H 1 1 -3.184 -4.042 -1.730 0.00 0.00 0 -ATOM 13 O 1 1 -3.598 -2.336 -5.289 0.00 0.00 0 -ATOM 14 H 1 1 -2.818 -1.708 -5.191 0.00 0.00 0 -ATOM 15 H 1 1 -3.531 -2.380 -6.317 0.00 0.00 0 -ATOM 16 O 1 1 -5.869 -1.124 -4.689 0.00 0.00 0 -ATOM 17 H 1 1 -5.012 -1.697 -4.935 0.00 0.00 0 -ATOM 18 H 1 1 -5.837 -1.087 -3.725 0.00 0.00 0 -ATOM 19 O 1 1 -3.631 -2.389 -1.350 0.00 0.00 0 -ATOM 20 H 1 1 -2.710 -2.042 -1.563 0.00 0.00 0 -ATOM 21 H 1 1 -3.643 -2.279 -0.362 0.00 0.00 0 -ATOM 22 O 1 1 -5.712 -0.956 -2.126 0.00 0.00 0 -ATOM 23 H 1 1 -4.903 -1.534 -1.997 0.00 0.00 0 -ATOM 24 H 1 1 -6.308 -1.571 -1.710 0.00 0.00 0 -ATOM 25 O 1 1 -1.369 -6.591 -5.502 0.00 0.00 0 -ATOM 26 H 1 1 -2.170 -6.038 -5.250 0.00 0.00 0 -ATOM 27 H 1 1 -1.342 -6.418 -6.480 0.00 0.00 0 -ATOM 28 O 1 1 0.982 -5.410 -4.714 0.00 0.00 0 -ATOM 29 H 1 1 0.112 -5.875 -4.924 0.00 0.00 0 -ATOM 30 H 1 1 0.926 -5.398 -3.728 0.00 0.00 0 -ATOM 31 O 1 1 -1.134 -6.744 -1.169 0.00 0.00 0 -ATOM 32 H 1 1 -1.713 -6.107 -1.552 0.00 0.00 0 -ATOM 33 H 1 1 -1.322 -6.666 -0.219 0.00 0.00 0 -ATOM 34 O 1 1 1.323 -5.322 -2.048 0.00 0.00 0 -ATOM 35 H 1 1 0.563 -5.849 -1.738 0.00 0.00 0 -ATOM 36 H 1 1 2.084 -5.808 -1.753 0.00 0.00 0 -ATOM 37 O 1 1 0.992 -2.495 -5.325 0.00 0.00 0 -ATOM 38 H 1 1 1.072 -3.488 -5.215 0.00 0.00 0 -ATOM 39 H 1 1 1.034 -2.484 -6.300 0.00 0.00 0 -ATOM 40 O 1 1 -1.314 -1.090 -4.576 0.00 0.00 0 -ATOM 41 H 1 1 -0.508 -1.559 -4.879 0.00 0.00 0 -ATOM 42 H 1 1 -1.136 -1.386 -3.593 0.00 0.00 0 -ATOM 43 O 1 1 1.277 -2.704 -1.310 0.00 0.00 0 -ATOM 44 H 1 1 1.371 -3.603 -1.648 0.00 0.00 0 -ATOM 45 H 1 1 2.138 -2.377 -1.639 0.00 0.00 0 -ATOM 46 O 1 1 -1.045 -1.592 -1.807 0.00 0.00 0 -ATOM 47 H 1 1 -0.202 -2.011 -1.467 0.00 0.00 0 -ATOM 48 H 1 1 -0.955 -0.608 -1.624 0.00 0.00 0 -ATOM 49 O 1 1 3.475 -6.144 -5.500 0.00 0.00 0 -ATOM 50 H 1 1 2.626 -5.732 -5.269 0.00 0.00 0 -ATOM 51 H 1 1 3.416 -6.225 -6.519 0.00 0.00 0 -ATOM 52 O 1 1 5.962 -5.346 -4.781 0.00 0.00 0 -ATOM 53 H 1 1 5.012 -5.689 -4.996 0.00 0.00 0 -ATOM 54 H 1 1 6.068 -4.602 -5.397 0.00 0.00 0 -ATOM 55 O 1 1 3.334 -6.656 -1.190 0.00 0.00 0 -ATOM 56 H 1 1 3.472 -7.669 -1.328 0.00 0.00 0 -ATOM 57 H 1 1 3.452 -6.595 -0.180 0.00 0.00 0 -ATOM 58 O 1 1 5.816 -5.436 -1.953 0.00 0.00 0 -ATOM 59 H 1 1 5.841 -5.471 -2.950 0.00 0.00 0 -ATOM 60 H 1 1 4.914 -5.767 -1.752 0.00 0.00 0 -ATOM 61 O 1 1 5.570 -2.327 -5.737 0.00 0.00 0 -ATOM 62 H 1 1 6.375 -1.841 -5.396 0.00 0.00 0 -ATOM 63 H 1 1 4.854 -1.958 -5.186 0.00 0.00 0 -ATOM 64 O 1 1 3.428 -1.221 -4.752 0.00 0.00 0 -ATOM 65 H 1 1 2.714 -1.843 -4.952 0.00 0.00 0 -ATOM 66 H 1 1 3.236 -1.311 -3.858 0.00 0.00 0 -ATOM 67 O 1 1 6.142 -2.750 -1.170 0.00 0.00 0 -ATOM 68 H 1 1 6.070 -3.664 -1.579 0.00 0.00 0 -ATOM 69 H 1 1 5.897 -3.079 -0.234 0.00 0.00 0 -ATOM 70 O 1 1 3.793 -1.737 -1.913 0.00 0.00 0 -ATOM 71 H 1 1 4.711 -2.007 -1.710 0.00 0.00 0 -ATOM 72 H 1 1 3.733 -0.868 -1.544 0.00 0.00 0 -ATOM 73 O 1 1 -5.777 1.543 -5.460 0.00 0.00 0 -ATOM 74 H 1 1 -5.916 0.641 -5.204 0.00 0.00 0 -ATOM 75 H 1 1 -5.662 1.359 -6.491 0.00 0.00 0 -ATOM 76 O 1 1 -3.653 2.753 -4.348 0.00 0.00 0 -ATOM 77 H 1 1 -4.565 2.441 -4.711 0.00 0.00 0 -ATOM 78 H 1 1 -3.101 2.175 -4.845 0.00 0.00 0 -ATOM 79 O 1 1 -5.984 1.538 -1.178 0.00 0.00 0 -ATOM 80 H 1 1 -5.862 0.630 -1.561 0.00 0.00 0 -ATOM 81 H 1 1 -6.817 1.865 -1.451 0.00 0.00 0 -ATOM 82 O 1 1 -3.023 2.969 -1.743 0.00 0.00 0 -ATOM 83 H 1 1 -3.127 2.833 -2.752 0.00 0.00 0 -ATOM 84 H 1 1 -3.791 2.504 -1.428 0.00 0.00 0 -ATOM 85 O 1 1 -3.128 5.287 -5.213 0.00 0.00 0 -ATOM 86 H 1 1 -3.231 4.385 -4.776 0.00 0.00 0 -ATOM 87 H 1 1 -3.995 5.614 -5.077 0.00 0.00 0 -ATOM 88 O 1 1 -5.551 6.368 -4.706 0.00 0.00 0 -ATOM 89 H 1 1 -5.427 7.181 -5.116 0.00 0.00 0 -ATOM 90 H 1 1 -5.657 6.674 -3.824 0.00 0.00 0 -ATOM 91 O 1 1 -2.997 5.479 -0.768 0.00 0.00 0 -ATOM 92 H 1 1 -2.973 4.539 -1.132 0.00 0.00 0 -ATOM 93 H 1 1 -2.152 5.800 -1.138 0.00 0.00 0 -ATOM 94 O 1 1 -5.280 6.825 -2.199 0.00 0.00 0 -ATOM 95 H 1 1 -5.171 7.790 -1.973 0.00 0.00 0 -ATOM 96 H 1 1 -4.669 6.326 -1.661 0.00 0.00 0 -ATOM 97 O 1 1 -1.584 1.367 -5.453 0.00 0.00 0 -ATOM 98 H 1 1 -1.555 0.414 -5.195 0.00 0.00 0 -ATOM 99 H 1 1 -1.648 1.320 -6.409 0.00 0.00 0 -ATOM 100 O 1 1 0.910 2.424 -4.953 0.00 0.00 0 -ATOM 101 H 1 1 0.010 2.210 -5.151 0.00 0.00 0 -ATOM 102 H 1 1 0.859 3.389 -5.069 0.00 0.00 0 -ATOM 103 O 1 1 -0.863 1.088 -1.452 0.00 0.00 0 -ATOM 104 H 1 1 -1.457 1.821 -1.636 0.00 0.00 0 -ATOM 105 H 1 1 -0.007 1.485 -1.682 0.00 0.00 0 -ATOM 106 O 1 1 1.363 2.357 -2.027 0.00 0.00 0 -ATOM 107 H 1 1 1.190 2.299 -2.942 0.00 0.00 0 -ATOM 108 H 1 1 1.400 3.331 -1.811 0.00 0.00 0 -ATOM 109 O 1 1 1.288 5.084 -5.300 0.00 0.00 0 -ATOM 110 H 1 1 0.572 5.752 -5.082 0.00 0.00 0 -ATOM 111 H 1 1 2.068 5.794 -5.185 0.00 0.00 0 -ATOM 112 O 1 1 -0.853 6.671 -4.463 0.00 0.00 0 -ATOM 113 H 1 1 -0.942 7.632 -4.903 0.00 0.00 0 -ATOM 114 H 1 1 -1.631 6.139 -4.794 0.00 0.00 0 -ATOM 115 O 1 1 1.425 4.828 -1.360 0.00 0.00 0 -ATOM 116 H 1 1 0.687 5.440 -1.451 0.00 0.00 0 -ATOM 117 H 1 1 1.362 4.844 -0.405 0.00 0.00 0 -ATOM 118 O 1 1 -0.719 6.334 -1.733 0.00 0.00 0 -ATOM 119 H 1 1 -0.833 7.294 -1.573 0.00 0.00 0 -ATOM 120 H 1 1 -0.697 6.485 -2.660 0.00 0.00 0 -ATOM 121 O 1 1 3.581 1.507 -5.406 0.00 0.00 0 -ATOM 122 H 1 1 3.398 0.540 -5.376 0.00 0.00 0 -ATOM 123 H 1 1 2.636 1.788 -5.134 0.00 0.00 0 -ATOM 124 O 1 1 5.621 2.986 -4.662 0.00 0.00 0 -ATOM 125 H 1 1 6.393 2.496 -4.971 0.00 0.00 0 -ATOM 126 H 1 1 4.924 2.372 -4.964 0.00 0.00 0 -ATOM 127 O 1 1 3.491 1.013 -1.097 0.00 0.00 0 -ATOM 128 H 1 1 2.729 1.591 -1.285 0.00 0.00 0 -ATOM 129 H 1 1 4.247 1.586 -1.448 0.00 0.00 0 -ATOM 130 O 1 1 5.220 2.632 -2.097 0.00 0.00 0 -ATOM 131 H 1 1 5.282 2.712 -3.043 0.00 0.00 0 -ATOM 132 H 1 1 5.427 3.576 -1.894 0.00 0.00 0 -ATOM 133 O 1 1 5.571 5.526 -5.539 0.00 0.00 0 -ATOM 134 H 1 1 6.518 5.619 -5.415 0.00 0.00 0 -ATOM 135 H 1 1 5.573 4.623 -5.136 0.00 0.00 0 -ATOM 136 O 1 1 3.314 6.765 -4.965 0.00 0.00 0 -ATOM 137 H 1 1 3.446 7.747 -5.022 0.00 0.00 0 -ATOM 138 H 1 1 4.210 6.324 -5.171 0.00 0.00 0 -ATOM 139 O 1 1 5.869 5.225 -1.577 0.00 0.00 0 -ATOM 140 H 1 1 6.489 5.809 -2.007 0.00 0.00 0 -ATOM 141 H 1 1 4.976 5.765 -1.732 0.00 0.00 0 -ATOM 142 O 1 1 3.503 6.296 -1.962 0.00 0.00 0 -ATOM 143 H 1 1 2.695 5.737 -1.736 0.00 0.00 0 -ATOM 144 H 1 1 3.434 6.338 -2.939 0.00 0.00 0 -ATOM 145 O 1 1 -5.689 -6.987 1.038 0.00 0.00 0 -ATOM 146 H 1 1 -6.454 -6.636 1.453 0.00 0.00 0 -ATOM 147 H 1 1 -5.700 -7.874 1.386 0.00 0.00 0 -ATOM 148 O 1 1 -3.334 -4.983 1.761 0.00 0.00 0 -ATOM 149 H 1 1 -3.890 -5.628 1.314 0.00 0.00 0 -ATOM 150 H 1 1 -2.489 -5.435 1.578 0.00 0.00 0 -ATOM 151 O 1 1 -5.457 -6.376 5.194 0.00 0.00 0 -ATOM 152 H 1 1 -5.591 -6.428 6.217 0.00 0.00 0 -ATOM 153 H 1 1 -6.289 -5.933 5.026 0.00 0.00 0 -ATOM 154 O 1 1 -3.336 -4.783 4.320 0.00 0.00 0 -ATOM 155 H 1 1 -3.344 -4.993 3.327 0.00 0.00 0 -ATOM 156 H 1 1 -4.030 -5.387 4.616 0.00 0.00 0 -ATOM 157 O 1 1 -3.649 -2.449 1.206 0.00 0.00 0 -ATOM 158 H 1 1 -3.613 -3.437 1.335 0.00 0.00 0 -ATOM 159 H 1 1 -2.755 -2.242 1.589 0.00 0.00 0 -ATOM 160 O 1 1 -6.010 -1.528 1.957 0.00 0.00 0 -ATOM 161 H 1 1 -5.084 -1.773 1.847 0.00 0.00 0 -ATOM 162 H 1 1 -5.907 -0.603 1.682 0.00 0.00 0 -ATOM 163 O 1 1 -3.461 -2.544 5.477 0.00 0.00 0 -ATOM 164 H 1 1 -3.352 -3.451 4.988 0.00 0.00 0 -ATOM 165 H 1 1 -2.757 -1.993 5.022 0.00 0.00 0 -ATOM 166 O 1 1 -5.853 -1.583 4.581 0.00 0.00 0 -ATOM 167 H 1 1 -5.935 -1.623 3.599 0.00 0.00 0 -ATOM 168 H 1 1 -4.911 -1.968 4.747 0.00 0.00 0 -ATOM 169 O 1 1 -1.315 -6.677 1.389 0.00 0.00 0 -ATOM 170 H 1 1 -0.438 -6.346 1.603 0.00 0.00 0 -ATOM 171 H 1 1 -1.206 -7.650 1.650 0.00 0.00 0 -ATOM 172 O 1 1 1.099 -5.337 1.917 0.00 0.00 0 -ATOM 173 H 1 1 1.289 -5.269 2.876 0.00 0.00 0 -ATOM 174 H 1 1 1.910 -5.885 1.597 0.00 0.00 0 -ATOM 175 O 1 1 -1.232 -6.197 5.281 0.00 0.00 0 -ATOM 176 H 1 1 -1.922 -5.658 4.922 0.00 0.00 0 -ATOM 177 H 1 1 -1.381 -7.075 4.904 0.00 0.00 0 -ATOM 178 O 1 1 1.199 -5.170 4.691 0.00 0.00 0 -ATOM 179 H 1 1 0.334 -5.606 4.936 0.00 0.00 0 -ATOM 180 H 1 1 0.975 -4.230 4.992 0.00 0.00 0 -ATOM 181 O 1 1 0.856 -2.587 1.280 0.00 0.00 0 -ATOM 182 H 1 1 1.118 -2.536 0.251 0.00 0.00 0 -ATOM 183 H 1 1 1.117 -3.577 1.267 0.00 0.00 0 -ATOM 184 O 1 1 -1.335 -1.502 2.251 0.00 0.00 0 -ATOM 185 H 1 1 -0.534 -1.823 1.811 0.00 0.00 0 -ATOM 186 H 1 1 -1.383 -0.668 1.698 0.00 0.00 0 -ATOM 187 O 1 1 0.811 -2.809 5.522 0.00 0.00 0 -ATOM 188 H 1 1 0.052 -2.096 5.277 0.00 0.00 0 -ATOM 189 H 1 1 1.609 -2.393 5.219 0.00 0.00 0 -ATOM 190 O 1 1 -0.952 -1.201 4.904 0.00 0.00 0 -ATOM 191 H 1 1 -0.998 -1.221 3.912 0.00 0.00 0 -ATOM 192 H 1 1 -1.257 -0.212 5.070 0.00 0.00 0 -ATOM 193 O 1 1 3.441 -6.874 1.487 0.00 0.00 0 -ATOM 194 H 1 1 4.305 -6.431 1.828 0.00 0.00 0 -ATOM 195 H 1 1 3.635 -7.863 1.699 0.00 0.00 0 -ATOM 196 O 1 1 5.629 -5.622 2.205 0.00 0.00 0 -ATOM 197 H 1 1 5.799 -5.362 3.120 0.00 0.00 0 -ATOM 198 H 1 1 5.464 -4.689 1.910 0.00 0.00 0 -ATOM 199 O 1 1 3.370 -6.350 5.338 0.00 0.00 0 -ATOM 200 H 1 1 2.532 -5.984 4.958 0.00 0.00 0 -ATOM 201 H 1 1 3.256 -7.278 5.020 0.00 0.00 0 -ATOM 202 O 1 1 5.785 -5.099 4.720 0.00 0.00 0 -ATOM 203 H 1 1 4.878 -5.472 4.887 0.00 0.00 0 -ATOM 204 H 1 1 5.636 -4.146 4.833 0.00 0.00 0 -ATOM 205 O 1 1 5.362 -2.932 1.317 0.00 0.00 0 -ATOM 206 H 1 1 6.035 -2.306 1.572 0.00 0.00 0 -ATOM 207 H 1 1 4.639 -2.530 1.837 0.00 0.00 0 -ATOM 208 O 1 1 3.094 -1.290 2.094 0.00 0.00 0 -ATOM 209 H 1 1 2.226 -1.731 1.797 0.00 0.00 0 -ATOM 210 H 1 1 2.949 -1.388 3.070 0.00 0.00 0 -ATOM 211 O 1 1 5.243 -2.562 5.081 0.00 0.00 0 -ATOM 212 H 1 1 5.360 -2.497 6.138 0.00 0.00 0 -ATOM 213 H 1 1 6.045 -2.087 4.867 0.00 0.00 0 -ATOM 214 O 1 1 2.882 -1.224 4.734 0.00 0.00 0 -ATOM 215 H 1 1 3.809 -1.532 4.907 0.00 0.00 0 -ATOM 216 H 1 1 2.952 -0.281 4.921 0.00 0.00 0 -ATOM 217 O 1 1 -5.533 1.150 1.273 0.00 0.00 0 -ATOM 218 H 1 1 -5.670 1.427 0.325 0.00 0.00 0 -ATOM 219 H 1 1 -6.366 1.575 1.701 0.00 0.00 0 -ATOM 220 O 1 1 -3.385 2.408 2.168 0.00 0.00 0 -ATOM 221 H 1 1 -4.105 1.842 1.804 0.00 0.00 0 -ATOM 222 H 1 1 -2.636 1.838 1.941 0.00 0.00 0 -ATOM 223 O 1 1 -5.642 1.131 5.377 0.00 0.00 0 -ATOM 224 H 1 1 -5.689 0.183 5.071 0.00 0.00 0 -ATOM 225 H 1 1 -6.508 1.560 5.181 0.00 0.00 0 -ATOM 226 O 1 1 -3.511 2.933 4.751 0.00 0.00 0 -ATOM 227 H 1 1 -3.520 2.858 3.750 0.00 0.00 0 -ATOM 228 H 1 1 -4.322 2.518 4.976 0.00 0.00 0 -ATOM 229 O 1 1 -3.455 5.130 1.769 0.00 0.00 0 -ATOM 230 H 1 1 -3.363 5.198 0.770 0.00 0.00 0 -ATOM 231 H 1 1 -3.396 4.136 1.807 0.00 0.00 0 -ATOM 232 O 1 1 -5.799 6.346 2.224 0.00 0.00 0 -ATOM 233 H 1 1 -4.866 6.045 2.081 0.00 0.00 0 -ATOM 234 H 1 1 -5.836 6.384 3.253 0.00 0.00 0 -ATOM 235 O 1 1 -3.157 5.450 5.645 0.00 0.00 0 -ATOM 236 H 1 1 -3.010 5.338 6.604 0.00 0.00 0 -ATOM 237 H 1 1 -3.335 4.527 5.352 0.00 0.00 0 -ATOM 238 O 1 1 -5.595 6.532 4.829 0.00 0.00 0 -ATOM 239 H 1 1 -5.170 7.361 4.799 0.00 0.00 0 -ATOM 240 H 1 1 -4.754 6.021 5.113 0.00 0.00 0 -ATOM 241 O 1 1 -1.153 0.853 1.123 0.00 0.00 0 -ATOM 242 H 1 1 -0.998 1.053 0.162 0.00 0.00 0 -ATOM 243 H 1 1 -0.340 1.432 1.547 0.00 0.00 0 -ATOM 244 O 1 1 0.859 2.369 1.970 0.00 0.00 0 -ATOM 245 H 1 1 0.912 2.530 2.916 0.00 0.00 0 -ATOM 246 H 1 1 1.693 1.965 1.907 0.00 0.00 0 -ATOM 247 O 1 1 -1.491 1.244 5.240 0.00 0.00 0 -ATOM 248 H 1 1 -2.254 1.783 4.939 0.00 0.00 0 -ATOM 249 H 1 1 -0.805 1.858 4.871 0.00 0.00 0 -ATOM 250 O 1 1 0.960 2.713 4.467 0.00 0.00 0 -ATOM 251 H 1 1 1.010 3.624 4.875 0.00 0.00 0 -ATOM 252 H 1 1 1.782 2.369 4.859 0.00 0.00 0 -ATOM 253 O 1 1 1.091 5.056 1.165 0.00 0.00 0 -ATOM 254 H 1 1 0.934 4.166 1.547 0.00 0.00 0 -ATOM 255 H 1 1 0.246 5.531 1.363 0.00 0.00 0 -ATOM 256 O 1 1 -1.180 6.525 2.134 0.00 0.00 0 -ATOM 257 H 1 1 -2.053 6.078 1.962 0.00 0.00 0 -ATOM 258 H 1 1 -1.161 6.653 3.070 0.00 0.00 0 -ATOM 259 O 1 1 1.163 5.051 5.468 0.00 0.00 0 -ATOM 260 H 1 1 1.292 4.920 6.415 0.00 0.00 0 -ATOM 261 H 1 1 1.988 5.517 5.171 0.00 0.00 0 -ATOM 262 O 1 1 -1.014 6.697 4.690 0.00 0.00 0 -ATOM 263 H 1 1 -1.652 6.066 5.004 0.00 0.00 0 -ATOM 264 H 1 1 -0.228 6.390 5.069 0.00 0.00 0 -ATOM 265 O 1 1 3.543 1.302 1.518 0.00 0.00 0 -ATOM 266 H 1 1 3.526 1.139 0.556 0.00 0.00 0 -ATOM 267 H 1 1 3.412 0.386 1.820 0.00 0.00 0 -ATOM 268 O 1 1 5.789 2.450 2.186 0.00 0.00 0 -ATOM 269 H 1 1 4.906 2.154 1.833 0.00 0.00 0 -ATOM 270 H 1 1 5.736 3.345 1.765 0.00 0.00 0 -ATOM 271 O 1 1 3.495 1.644 5.393 0.00 0.00 0 -ATOM 272 H 1 1 3.686 1.680 6.374 0.00 0.00 0 -ATOM 273 H 1 1 4.384 1.851 5.074 0.00 0.00 0 -ATOM 274 O 1 1 5.827 2.741 4.710 0.00 0.00 0 -ATOM 275 H 1 1 5.814 2.590 3.683 0.00 0.00 0 -ATOM 276 H 1 1 5.609 3.674 4.673 0.00 0.00 0 -ATOM 277 O 1 1 5.658 4.782 1.030 0.00 0.00 0 -ATOM 278 H 1 1 5.724 4.898 0.068 0.00 0.00 0 -ATOM 279 H 1 1 6.363 5.320 1.414 0.00 0.00 0 -ATOM 280 O 1 1 3.501 6.125 1.896 0.00 0.00 0 -ATOM 281 H 1 1 2.728 5.717 1.491 0.00 0.00 0 -ATOM 282 H 1 1 4.287 5.573 1.712 0.00 0.00 0 -ATOM 283 O 1 1 5.619 5.817 5.278 0.00 0.00 0 -ATOM 284 H 1 1 5.521 5.782 6.278 0.00 0.00 0 -ATOM 285 H 1 1 6.619 6.074 5.158 0.00 0.00 0 -ATOM 286 O 1 1 3.298 6.613 4.456 0.00 0.00 0 -ATOM 287 H 1 1 3.376 6.512 3.395 0.00 0.00 0 -ATOM 288 H 1 1 4.303 6.347 4.649 0.00 0.00 0 -END -TITLE Step: 660 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.395 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.248 -6.700 -5.576 0.00 0.00 0 -ATOM 2 H 1 1 -4.511 -6.189 -5.189 0.00 0.00 0 -ATOM 3 H 1 1 -6.001 -6.186 -5.150 0.00 0.00 0 -ATOM 4 O 1 1 -3.479 -5.056 -4.706 0.00 0.00 0 -ATOM 5 H 1 1 -3.439 -5.162 -3.713 0.00 0.00 0 -ATOM 6 H 1 1 -3.379 -4.077 -4.784 0.00 0.00 0 -ATOM 7 O 1 1 -5.107 -6.246 -1.374 0.00 0.00 0 -ATOM 8 H 1 1 -5.966 -5.929 -1.640 0.00 0.00 0 -ATOM 9 H 1 1 -5.282 -6.542 -0.412 0.00 0.00 0 -ATOM 10 O 1 1 -3.047 -4.906 -2.159 0.00 0.00 0 -ATOM 11 H 1 1 -3.920 -5.387 -1.815 0.00 0.00 0 -ATOM 12 H 1 1 -3.164 -4.067 -1.720 0.00 0.00 0 -ATOM 13 O 1 1 -3.601 -2.339 -5.297 0.00 0.00 0 -ATOM 14 H 1 1 -2.805 -1.787 -5.228 0.00 0.00 0 -ATOM 15 H 1 1 -3.536 -2.427 -6.284 0.00 0.00 0 -ATOM 16 O 1 1 -5.869 -1.118 -4.680 0.00 0.00 0 -ATOM 17 H 1 1 -5.088 -1.634 -4.948 0.00 0.00 0 -ATOM 18 H 1 1 -5.817 -1.121 -3.710 0.00 0.00 0 -ATOM 19 O 1 1 -3.636 -2.396 -1.345 0.00 0.00 0 -ATOM 20 H 1 1 -2.732 -2.065 -1.550 0.00 0.00 0 -ATOM 21 H 1 1 -3.635 -2.303 -0.350 0.00 0.00 0 -ATOM 22 O 1 1 -5.727 -0.945 -2.114 0.00 0.00 0 -ATOM 23 H 1 1 -4.933 -1.581 -2.000 0.00 0.00 0 -ATOM 24 H 1 1 -6.322 -1.598 -1.675 0.00 0.00 0 -ATOM 25 O 1 1 -1.360 -6.586 -5.509 0.00 0.00 0 -ATOM 26 H 1 1 -2.199 -6.103 -5.265 0.00 0.00 0 -ATOM 27 H 1 1 -1.340 -6.390 -6.485 0.00 0.00 0 -ATOM 28 O 1 1 0.992 -5.412 -4.701 0.00 0.00 0 -ATOM 29 H 1 1 0.160 -5.830 -4.862 0.00 0.00 0 -ATOM 30 H 1 1 0.939 -5.382 -3.770 0.00 0.00 0 -ATOM 31 O 1 1 -1.126 -6.743 -1.196 0.00 0.00 0 -ATOM 32 H 1 1 -1.770 -6.069 -1.561 0.00 0.00 0 -ATOM 33 H 1 1 -1.295 -6.666 -0.170 0.00 0.00 0 -ATOM 34 O 1 1 1.333 -5.312 -2.051 0.00 0.00 0 -ATOM 35 H 1 1 0.578 -5.892 -1.742 0.00 0.00 0 -ATOM 36 H 1 1 2.123 -5.860 -1.718 0.00 0.00 0 -ATOM 37 O 1 1 0.995 -2.507 -5.315 0.00 0.00 0 -ATOM 38 H 1 1 1.060 -3.484 -5.225 0.00 0.00 0 -ATOM 39 H 1 1 1.007 -2.466 -6.296 0.00 0.00 0 -ATOM 40 O 1 1 -1.328 -1.089 -4.564 0.00 0.00 0 -ATOM 41 H 1 1 -0.543 -1.513 -4.839 0.00 0.00 0 -ATOM 42 H 1 1 -1.185 -1.358 -3.628 0.00 0.00 0 -ATOM 43 O 1 1 1.291 -2.717 -1.300 0.00 0.00 0 -ATOM 44 H 1 1 1.340 -3.644 -1.730 0.00 0.00 0 -ATOM 45 H 1 1 2.128 -2.330 -1.695 0.00 0.00 0 -ATOM 46 O 1 1 -1.045 -1.591 -1.809 0.00 0.00 0 -ATOM 47 H 1 1 -0.190 -1.984 -1.474 0.00 0.00 0 -ATOM 48 H 1 1 -0.902 -0.647 -1.561 0.00 0.00 0 -ATOM 49 O 1 1 3.485 -6.148 -5.501 0.00 0.00 0 -ATOM 50 H 1 1 2.618 -5.768 -5.290 0.00 0.00 0 -ATOM 51 H 1 1 3.409 -6.236 -6.546 0.00 0.00 0 -ATOM 52 O 1 1 5.978 -5.339 -4.763 0.00 0.00 0 -ATOM 53 H 1 1 5.036 -5.682 -4.994 0.00 0.00 0 -ATOM 54 H 1 1 6.071 -4.584 -5.420 0.00 0.00 0 -ATOM 55 O 1 1 3.329 -6.656 -1.195 0.00 0.00 0 -ATOM 56 H 1 1 3.429 -7.572 -1.366 0.00 0.00 0 -ATOM 57 H 1 1 3.421 -6.631 -0.204 0.00 0.00 0 -ATOM 58 O 1 1 5.835 -5.442 -1.958 0.00 0.00 0 -ATOM 59 H 1 1 5.843 -5.475 -2.940 0.00 0.00 0 -ATOM 60 H 1 1 4.947 -5.833 -1.730 0.00 0.00 0 -ATOM 61 O 1 1 5.580 -2.313 -5.724 0.00 0.00 0 -ATOM 62 H 1 1 6.358 -1.835 -5.441 0.00 0.00 0 -ATOM 63 H 1 1 4.901 -1.972 -5.178 0.00 0.00 0 -ATOM 64 O 1 1 3.419 -1.219 -4.751 0.00 0.00 0 -ATOM 65 H 1 1 2.661 -1.886 -4.926 0.00 0.00 0 -ATOM 66 H 1 1 3.264 -1.330 -3.804 0.00 0.00 0 -ATOM 67 O 1 1 6.146 -2.761 -1.157 0.00 0.00 0 -ATOM 68 H 1 1 6.139 -3.627 -1.517 0.00 0.00 0 -ATOM 69 H 1 1 5.954 -3.052 -0.301 0.00 0.00 0 -ATOM 70 O 1 1 3.786 -1.723 -1.924 0.00 0.00 0 -ATOM 71 H 1 1 4.635 -1.980 -1.719 0.00 0.00 0 -ATOM 72 H 1 1 3.714 -0.833 -1.562 0.00 0.00 0 -ATOM 73 O 1 1 -5.779 1.548 -5.452 0.00 0.00 0 -ATOM 74 H 1 1 -5.893 0.615 -5.240 0.00 0.00 0 -ATOM 75 H 1 1 -5.694 1.368 -6.444 0.00 0.00 0 -ATOM 76 O 1 1 -3.634 2.759 -4.346 0.00 0.00 0 -ATOM 77 H 1 1 -4.489 2.536 -4.755 0.00 0.00 0 -ATOM 78 H 1 1 -3.035 2.131 -4.847 0.00 0.00 0 -ATOM 79 O 1 1 -5.979 1.535 -1.161 0.00 0.00 0 -ATOM 80 H 1 1 -5.849 0.646 -1.631 0.00 0.00 0 -ATOM 81 H 1 1 -6.847 1.848 -1.466 0.00 0.00 0 -ATOM 82 O 1 1 -3.024 2.980 -1.737 0.00 0.00 0 -ATOM 83 H 1 1 -3.224 2.825 -2.667 0.00 0.00 0 -ATOM 84 H 1 1 -3.830 2.490 -1.474 0.00 0.00 0 -ATOM 85 O 1 1 -3.134 5.281 -5.212 0.00 0.00 0 -ATOM 86 H 1 1 -3.274 4.404 -4.768 0.00 0.00 0 -ATOM 87 H 1 1 -4.023 5.629 -5.078 0.00 0.00 0 -ATOM 88 O 1 1 -5.564 6.355 -4.709 0.00 0.00 0 -ATOM 89 H 1 1 -5.433 7.193 -5.206 0.00 0.00 0 -ATOM 90 H 1 1 -5.654 6.630 -3.772 0.00 0.00 0 -ATOM 91 O 1 1 -3.004 5.481 -0.765 0.00 0.00 0 -ATOM 92 H 1 1 -2.957 4.561 -1.170 0.00 0.00 0 -ATOM 93 H 1 1 -2.108 5.801 -1.142 0.00 0.00 0 -ATOM 94 O 1 1 -5.297 6.814 -2.192 0.00 0.00 0 -ATOM 95 H 1 1 -5.107 7.774 -1.973 0.00 0.00 0 -ATOM 96 H 1 1 -4.635 6.284 -1.615 0.00 0.00 0 -ATOM 97 O 1 1 -1.579 1.377 -5.434 0.00 0.00 0 -ATOM 98 H 1 1 -1.554 0.379 -5.167 0.00 0.00 0 -ATOM 99 H 1 1 -1.645 1.321 -6.439 0.00 0.00 0 -ATOM 100 O 1 1 0.896 2.432 -4.953 0.00 0.00 0 -ATOM 101 H 1 1 -0.033 2.188 -5.131 0.00 0.00 0 -ATOM 102 H 1 1 0.884 3.450 -5.064 0.00 0.00 0 -ATOM 103 O 1 1 -0.878 1.089 -1.459 0.00 0.00 0 -ATOM 104 H 1 1 -1.523 1.846 -1.654 0.00 0.00 0 -ATOM 105 H 1 1 -0.015 1.561 -1.655 0.00 0.00 0 -ATOM 106 O 1 1 1.364 2.349 -2.025 0.00 0.00 0 -ATOM 107 H 1 1 1.146 2.377 -2.962 0.00 0.00 0 -ATOM 108 H 1 1 1.399 3.328 -1.838 0.00 0.00 0 -ATOM 109 O 1 1 1.285 5.088 -5.299 0.00 0.00 0 -ATOM 110 H 1 1 0.650 5.726 -5.113 0.00 0.00 0 -ATOM 111 H 1 1 2.060 5.754 -5.142 0.00 0.00 0 -ATOM 112 O 1 1 -0.864 6.674 -4.466 0.00 0.00 0 -ATOM 113 H 1 1 -0.939 7.578 -4.834 0.00 0.00 0 -ATOM 114 H 1 1 -1.595 6.159 -4.803 0.00 0.00 0 -ATOM 115 O 1 1 1.436 4.820 -1.372 0.00 0.00 0 -ATOM 116 H 1 1 0.646 5.433 -1.468 0.00 0.00 0 -ATOM 117 H 1 1 1.373 4.829 -0.404 0.00 0.00 0 -ATOM 118 O 1 1 -0.708 6.344 -1.739 0.00 0.00 0 -ATOM 119 H 1 1 -0.810 7.370 -1.573 0.00 0.00 0 -ATOM 120 H 1 1 -0.640 6.436 -2.728 0.00 0.00 0 -ATOM 121 O 1 1 3.593 1.501 -5.403 0.00 0.00 0 -ATOM 122 H 1 1 3.328 0.526 -5.386 0.00 0.00 0 -ATOM 123 H 1 1 2.657 1.746 -5.125 0.00 0.00 0 -ATOM 124 O 1 1 5.618 2.982 -4.656 0.00 0.00 0 -ATOM 125 H 1 1 6.400 2.482 -4.984 0.00 0.00 0 -ATOM 126 H 1 1 4.846 2.416 -4.951 0.00 0.00 0 -ATOM 127 O 1 1 3.488 1.020 -1.088 0.00 0.00 0 -ATOM 128 H 1 1 2.708 1.604 -1.275 0.00 0.00 0 -ATOM 129 H 1 1 4.242 1.655 -1.494 0.00 0.00 0 -ATOM 130 O 1 1 5.230 2.600 -2.101 0.00 0.00 0 -ATOM 131 H 1 1 5.302 2.702 -3.105 0.00 0.00 0 -ATOM 132 H 1 1 5.386 3.557 -1.940 0.00 0.00 0 -ATOM 133 O 1 1 5.574 5.529 -5.528 0.00 0.00 0 -ATOM 134 H 1 1 6.509 5.587 -5.368 0.00 0.00 0 -ATOM 135 H 1 1 5.560 4.611 -5.176 0.00 0.00 0 -ATOM 136 O 1 1 3.333 6.768 -4.943 0.00 0.00 0 -ATOM 137 H 1 1 3.497 7.745 -5.077 0.00 0.00 0 -ATOM 138 H 1 1 4.174 6.363 -5.174 0.00 0.00 0 -ATOM 139 O 1 1 5.860 5.211 -1.571 0.00 0.00 0 -ATOM 140 H 1 1 6.515 5.820 -1.916 0.00 0.00 0 -ATOM 141 H 1 1 4.999 5.660 -1.678 0.00 0.00 0 -ATOM 142 O 1 1 3.512 6.290 -1.967 0.00 0.00 0 -ATOM 143 H 1 1 2.662 5.753 -1.772 0.00 0.00 0 -ATOM 144 H 1 1 3.365 6.259 -2.917 0.00 0.00 0 -ATOM 145 O 1 1 -5.676 -6.979 1.038 0.00 0.00 0 -ATOM 146 H 1 1 -6.480 -6.588 1.436 0.00 0.00 0 -ATOM 147 H 1 1 -5.718 -7.893 1.413 0.00 0.00 0 -ATOM 148 O 1 1 -3.335 -4.977 1.755 0.00 0.00 0 -ATOM 149 H 1 1 -3.965 -5.621 1.297 0.00 0.00 0 -ATOM 150 H 1 1 -2.492 -5.425 1.611 0.00 0.00 0 -ATOM 151 O 1 1 -5.436 -6.379 5.205 0.00 0.00 0 -ATOM 152 H 1 1 -5.530 -6.478 6.139 0.00 0.00 0 -ATOM 153 H 1 1 -6.269 -5.922 4.989 0.00 0.00 0 -ATOM 154 O 1 1 -3.317 -4.788 4.313 0.00 0.00 0 -ATOM 155 H 1 1 -3.314 -4.995 3.373 0.00 0.00 0 -ATOM 156 H 1 1 -4.026 -5.343 4.624 0.00 0.00 0 -ATOM 157 O 1 1 -3.648 -2.420 1.190 0.00 0.00 0 -ATOM 158 H 1 1 -3.547 -3.404 1.299 0.00 0.00 0 -ATOM 159 H 1 1 -2.825 -2.193 1.647 0.00 0.00 0 -ATOM 160 O 1 1 -6.004 -1.525 1.949 0.00 0.00 0 -ATOM 161 H 1 1 -5.118 -1.836 1.774 0.00 0.00 0 -ATOM 162 H 1 1 -5.935 -0.635 1.624 0.00 0.00 0 -ATOM 163 O 1 1 -3.465 -2.535 5.471 0.00 0.00 0 -ATOM 164 H 1 1 -3.303 -3.410 4.929 0.00 0.00 0 -ATOM 165 H 1 1 -2.761 -2.006 5.069 0.00 0.00 0 -ATOM 166 O 1 1 -5.857 -1.576 4.588 0.00 0.00 0 -ATOM 167 H 1 1 -5.907 -1.623 3.621 0.00 0.00 0 -ATOM 168 H 1 1 -4.917 -1.958 4.799 0.00 0.00 0 -ATOM 169 O 1 1 -1.309 -6.674 1.370 0.00 0.00 0 -ATOM 170 H 1 1 -0.409 -6.309 1.563 0.00 0.00 0 -ATOM 171 H 1 1 -1.199 -7.630 1.632 0.00 0.00 0 -ATOM 172 O 1 1 1.108 -5.332 1.895 0.00 0.00 0 -ATOM 173 H 1 1 1.243 -5.314 2.873 0.00 0.00 0 -ATOM 174 H 1 1 1.909 -5.878 1.624 0.00 0.00 0 -ATOM 175 O 1 1 -1.225 -6.194 5.278 0.00 0.00 0 -ATOM 176 H 1 1 -1.981 -5.663 4.954 0.00 0.00 0 -ATOM 177 H 1 1 -1.392 -7.160 4.977 0.00 0.00 0 -ATOM 178 O 1 1 1.196 -5.164 4.680 0.00 0.00 0 -ATOM 179 H 1 1 0.357 -5.612 4.914 0.00 0.00 0 -ATOM 180 H 1 1 1.044 -4.216 4.972 0.00 0.00 0 -ATOM 181 O 1 1 0.860 -2.590 1.276 0.00 0.00 0 -ATOM 182 H 1 1 1.030 -2.528 0.275 0.00 0.00 0 -ATOM 183 H 1 1 1.088 -3.479 1.299 0.00 0.00 0 -ATOM 184 O 1 1 -1.342 -1.490 2.246 0.00 0.00 0 -ATOM 185 H 1 1 -0.534 -1.834 1.854 0.00 0.00 0 -ATOM 186 H 1 1 -1.333 -0.708 1.661 0.00 0.00 0 -ATOM 187 O 1 1 0.800 -2.822 5.532 0.00 0.00 0 -ATOM 188 H 1 1 0.105 -2.113 5.275 0.00 0.00 0 -ATOM 189 H 1 1 1.631 -2.315 5.232 0.00 0.00 0 -ATOM 190 O 1 1 -0.959 -1.226 4.902 0.00 0.00 0 -ATOM 191 H 1 1 -0.934 -1.196 3.873 0.00 0.00 0 -ATOM 192 H 1 1 -1.226 -0.255 5.044 0.00 0.00 0 -ATOM 193 O 1 1 3.445 -6.887 1.483 0.00 0.00 0 -ATOM 194 H 1 1 4.294 -6.403 1.814 0.00 0.00 0 -ATOM 195 H 1 1 3.550 -7.829 1.671 0.00 0.00 0 -ATOM 196 O 1 1 5.621 -5.626 2.210 0.00 0.00 0 -ATOM 197 H 1 1 5.845 -5.395 3.167 0.00 0.00 0 -ATOM 198 H 1 1 5.470 -4.688 1.941 0.00 0.00 0 -ATOM 199 O 1 1 3.367 -6.343 5.323 0.00 0.00 0 -ATOM 200 H 1 1 2.532 -5.910 5.058 0.00 0.00 0 -ATOM 201 H 1 1 3.227 -7.289 5.003 0.00 0.00 0 -ATOM 202 O 1 1 5.777 -5.119 4.726 0.00 0.00 0 -ATOM 203 H 1 1 4.907 -5.484 4.830 0.00 0.00 0 -ATOM 204 H 1 1 5.580 -4.137 4.825 0.00 0.00 0 -ATOM 205 O 1 1 5.347 -2.934 1.313 0.00 0.00 0 -ATOM 206 H 1 1 6.062 -2.248 1.538 0.00 0.00 0 -ATOM 207 H 1 1 4.628 -2.500 1.806 0.00 0.00 0 -ATOM 208 O 1 1 3.092 -1.296 2.078 0.00 0.00 0 -ATOM 209 H 1 1 2.262 -1.733 1.811 0.00 0.00 0 -ATOM 210 H 1 1 2.982 -1.410 3.086 0.00 0.00 0 -ATOM 211 O 1 1 5.230 -2.562 5.081 0.00 0.00 0 -ATOM 212 H 1 1 5.341 -2.515 6.153 0.00 0.00 0 -ATOM 213 H 1 1 6.092 -2.095 4.851 0.00 0.00 0 -ATOM 214 O 1 1 2.897 -1.216 4.722 0.00 0.00 0 -ATOM 215 H 1 1 3.789 -1.534 4.868 0.00 0.00 0 -ATOM 216 H 1 1 2.945 -0.239 4.928 0.00 0.00 0 -ATOM 217 O 1 1 -5.538 1.148 1.281 0.00 0.00 0 -ATOM 218 H 1 1 -5.712 1.367 0.304 0.00 0.00 0 -ATOM 219 H 1 1 -6.278 1.593 1.687 0.00 0.00 0 -ATOM 220 O 1 1 -3.385 2.424 2.177 0.00 0.00 0 -ATOM 221 H 1 1 -4.125 1.862 1.823 0.00 0.00 0 -ATOM 222 H 1 1 -2.630 1.829 1.913 0.00 0.00 0 -ATOM 223 O 1 1 -5.635 1.133 5.379 0.00 0.00 0 -ATOM 224 H 1 1 -5.732 0.202 5.024 0.00 0.00 0 -ATOM 225 H 1 1 -6.504 1.516 5.213 0.00 0.00 0 -ATOM 226 O 1 1 -3.513 2.942 4.754 0.00 0.00 0 -ATOM 227 H 1 1 -3.514 2.834 3.726 0.00 0.00 0 -ATOM 228 H 1 1 -4.341 2.530 4.943 0.00 0.00 0 -ATOM 229 O 1 1 -3.438 5.136 1.765 0.00 0.00 0 -ATOM 230 H 1 1 -3.348 5.165 0.829 0.00 0.00 0 -ATOM 231 H 1 1 -3.468 4.159 1.852 0.00 0.00 0 -ATOM 232 O 1 1 -5.810 6.342 2.235 0.00 0.00 0 -ATOM 233 H 1 1 -4.895 6.039 2.035 0.00 0.00 0 -ATOM 234 H 1 1 -5.808 6.405 3.172 0.00 0.00 0 -ATOM 235 O 1 1 -3.159 5.453 5.632 0.00 0.00 0 -ATOM 236 H 1 1 -3.018 5.345 6.588 0.00 0.00 0 -ATOM 237 H 1 1 -3.319 4.516 5.418 0.00 0.00 0 -ATOM 238 O 1 1 -5.590 6.528 4.822 0.00 0.00 0 -ATOM 239 H 1 1 -5.165 7.436 4.829 0.00 0.00 0 -ATOM 240 H 1 1 -4.857 6.047 5.159 0.00 0.00 0 -ATOM 241 O 1 1 -1.157 0.855 1.137 0.00 0.00 0 -ATOM 242 H 1 1 -1.026 1.007 0.128 0.00 0.00 0 -ATOM 243 H 1 1 -0.356 1.459 1.541 0.00 0.00 0 -ATOM 244 O 1 1 0.854 2.366 1.961 0.00 0.00 0 -ATOM 245 H 1 1 0.853 2.559 2.892 0.00 0.00 0 -ATOM 246 H 1 1 1.739 1.863 1.869 0.00 0.00 0 -ATOM 247 O 1 1 -1.481 1.244 5.236 0.00 0.00 0 -ATOM 248 H 1 1 -2.267 1.795 5.035 0.00 0.00 0 -ATOM 249 H 1 1 -0.782 1.871 4.925 0.00 0.00 0 -ATOM 250 O 1 1 0.955 2.701 4.476 0.00 0.00 0 -ATOM 251 H 1 1 0.958 3.598 4.857 0.00 0.00 0 -ATOM 252 H 1 1 1.802 2.380 4.898 0.00 0.00 0 -ATOM 253 O 1 1 1.100 5.061 1.172 0.00 0.00 0 -ATOM 254 H 1 1 0.948 4.187 1.546 0.00 0.00 0 -ATOM 255 H 1 1 0.212 5.489 1.355 0.00 0.00 0 -ATOM 256 O 1 1 -1.193 6.530 2.144 0.00 0.00 0 -ATOM 257 H 1 1 -2.060 6.085 2.003 0.00 0.00 0 -ATOM 258 H 1 1 -1.153 6.739 3.096 0.00 0.00 0 -ATOM 259 O 1 1 1.160 5.047 5.442 0.00 0.00 0 -ATOM 260 H 1 1 1.324 4.916 6.375 0.00 0.00 0 -ATOM 261 H 1 1 2.020 5.499 5.184 0.00 0.00 0 -ATOM 262 O 1 1 -1.026 6.703 4.671 0.00 0.00 0 -ATOM 263 H 1 1 -1.771 6.123 5.011 0.00 0.00 0 -ATOM 264 H 1 1 -0.179 6.307 5.088 0.00 0.00 0 -ATOM 265 O 1 1 3.544 1.299 1.513 0.00 0.00 0 -ATOM 266 H 1 1 3.506 1.100 0.565 0.00 0.00 0 -ATOM 267 H 1 1 3.437 0.404 1.835 0.00 0.00 0 -ATOM 268 O 1 1 5.793 2.442 2.195 0.00 0.00 0 -ATOM 269 H 1 1 4.880 2.119 1.899 0.00 0.00 0 -ATOM 270 H 1 1 5.783 3.366 1.778 0.00 0.00 0 -ATOM 271 O 1 1 3.481 1.661 5.388 0.00 0.00 0 -ATOM 272 H 1 1 3.722 1.688 6.378 0.00 0.00 0 -ATOM 273 H 1 1 4.445 1.885 5.037 0.00 0.00 0 -ATOM 274 O 1 1 5.818 2.722 4.687 0.00 0.00 0 -ATOM 275 H 1 1 5.852 2.594 3.666 0.00 0.00 0 -ATOM 276 H 1 1 5.605 3.665 4.657 0.00 0.00 0 -ATOM 277 O 1 1 5.660 4.788 1.013 0.00 0.00 0 -ATOM 278 H 1 1 5.745 4.966 0.027 0.00 0.00 0 -ATOM 279 H 1 1 6.385 5.338 1.346 0.00 0.00 0 -ATOM 280 O 1 1 3.509 6.120 1.899 0.00 0.00 0 -ATOM 281 H 1 1 2.753 5.704 1.465 0.00 0.00 0 -ATOM 282 H 1 1 4.324 5.528 1.707 0.00 0.00 0 -ATOM 283 O 1 1 5.612 5.813 5.279 0.00 0.00 0 -ATOM 284 H 1 1 5.513 5.750 6.299 0.00 0.00 0 -ATOM 285 H 1 1 6.561 6.119 5.167 0.00 0.00 0 -ATOM 286 O 1 1 3.296 6.607 4.466 0.00 0.00 0 -ATOM 287 H 1 1 3.352 6.534 3.431 0.00 0.00 0 -ATOM 288 H 1 1 4.258 6.330 4.662 0.00 0.00 0 -END -TITLE Step: 670 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.383 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.254 -6.701 -5.577 0.00 0.00 0 -ATOM 2 H 1 1 -4.516 -6.154 -5.149 0.00 0.00 0 -ATOM 3 H 1 1 -5.974 -6.206 -5.165 0.00 0.00 0 -ATOM 4 O 1 1 -3.488 -5.050 -4.686 0.00 0.00 0 -ATOM 5 H 1 1 -3.522 -5.151 -3.739 0.00 0.00 0 -ATOM 6 H 1 1 -3.361 -4.114 -4.865 0.00 0.00 0 -ATOM 7 O 1 1 -5.114 -6.255 -1.354 0.00 0.00 0 -ATOM 8 H 1 1 -5.965 -5.926 -1.648 0.00 0.00 0 -ATOM 9 H 1 1 -5.267 -6.555 -0.455 0.00 0.00 0 -ATOM 10 O 1 1 -3.059 -4.910 -2.146 0.00 0.00 0 -ATOM 11 H 1 1 -3.906 -5.394 -1.846 0.00 0.00 0 -ATOM 12 H 1 1 -3.153 -4.042 -1.715 0.00 0.00 0 -ATOM 13 O 1 1 -3.600 -2.340 -5.309 0.00 0.00 0 -ATOM 14 H 1 1 -2.785 -1.861 -5.221 0.00 0.00 0 -ATOM 15 H 1 1 -3.565 -2.484 -6.259 0.00 0.00 0 -ATOM 16 O 1 1 -5.873 -1.110 -4.677 0.00 0.00 0 -ATOM 17 H 1 1 -5.120 -1.589 -4.939 0.00 0.00 0 -ATOM 18 H 1 1 -5.785 -1.129 -3.661 0.00 0.00 0 -ATOM 19 O 1 1 -3.641 -2.404 -1.342 0.00 0.00 0 -ATOM 20 H 1 1 -2.751 -2.075 -1.537 0.00 0.00 0 -ATOM 21 H 1 1 -3.640 -2.322 -0.351 0.00 0.00 0 -ATOM 22 O 1 1 -5.739 -0.938 -2.099 0.00 0.00 0 -ATOM 23 H 1 1 -4.982 -1.575 -1.981 0.00 0.00 0 -ATOM 24 H 1 1 -6.363 -1.618 -1.641 0.00 0.00 0 -ATOM 25 O 1 1 -1.353 -6.581 -5.517 0.00 0.00 0 -ATOM 26 H 1 1 -2.193 -6.172 -5.290 0.00 0.00 0 -ATOM 27 H 1 1 -1.328 -6.362 -6.475 0.00 0.00 0 -ATOM 28 O 1 1 1.006 -5.410 -4.694 0.00 0.00 0 -ATOM 29 H 1 1 0.154 -5.814 -4.831 0.00 0.00 0 -ATOM 30 H 1 1 0.966 -5.354 -3.723 0.00 0.00 0 -ATOM 31 O 1 1 -1.118 -6.739 -1.221 0.00 0.00 0 -ATOM 32 H 1 1 -1.804 -6.066 -1.559 0.00 0.00 0 -ATOM 33 H 1 1 -1.263 -6.667 -0.199 0.00 0.00 0 -ATOM 34 O 1 1 1.336 -5.306 -2.054 0.00 0.00 0 -ATOM 35 H 1 1 0.642 -5.894 -1.743 0.00 0.00 0 -ATOM 36 H 1 1 2.158 -5.893 -1.702 0.00 0.00 0 -ATOM 37 O 1 1 1.003 -2.519 -5.301 0.00 0.00 0 -ATOM 38 H 1 1 1.026 -3.462 -5.233 0.00 0.00 0 -ATOM 39 H 1 1 0.946 -2.473 -6.307 0.00 0.00 0 -ATOM 40 O 1 1 -1.343 -1.087 -4.546 0.00 0.00 0 -ATOM 41 H 1 1 -0.505 -1.516 -4.853 0.00 0.00 0 -ATOM 42 H 1 1 -1.261 -1.309 -3.657 0.00 0.00 0 -ATOM 43 O 1 1 1.306 -2.728 -1.293 0.00 0.00 0 -ATOM 44 H 1 1 1.300 -3.645 -1.773 0.00 0.00 0 -ATOM 45 H 1 1 2.103 -2.294 -1.711 0.00 0.00 0 -ATOM 46 O 1 1 -1.044 -1.589 -1.809 0.00 0.00 0 -ATOM 47 H 1 1 -0.201 -1.955 -1.513 0.00 0.00 0 -ATOM 48 H 1 1 -0.868 -0.686 -1.516 0.00 0.00 0 -ATOM 49 O 1 1 3.496 -6.153 -5.505 0.00 0.00 0 -ATOM 50 H 1 1 2.578 -5.807 -5.310 0.00 0.00 0 -ATOM 51 H 1 1 3.410 -6.230 -6.502 0.00 0.00 0 -ATOM 52 O 1 1 5.993 -5.333 -4.749 0.00 0.00 0 -ATOM 53 H 1 1 5.115 -5.653 -4.989 0.00 0.00 0 -ATOM 54 H 1 1 6.047 -4.625 -5.375 0.00 0.00 0 -ATOM 55 O 1 1 3.327 -6.649 -1.195 0.00 0.00 0 -ATOM 56 H 1 1 3.388 -7.566 -1.420 0.00 0.00 0 -ATOM 57 H 1 1 3.382 -6.679 -0.245 0.00 0.00 0 -ATOM 58 O 1 1 5.852 -5.449 -1.963 0.00 0.00 0 -ATOM 59 H 1 1 5.830 -5.473 -2.922 0.00 0.00 0 -ATOM 60 H 1 1 5.019 -5.871 -1.733 0.00 0.00 0 -ATOM 61 O 1 1 5.592 -2.307 -5.718 0.00 0.00 0 -ATOM 62 H 1 1 6.374 -1.787 -5.439 0.00 0.00 0 -ATOM 63 H 1 1 4.878 -1.925 -5.120 0.00 0.00 0 -ATOM 64 O 1 1 3.404 -1.222 -4.749 0.00 0.00 0 -ATOM 65 H 1 1 2.666 -1.835 -4.933 0.00 0.00 0 -ATOM 66 H 1 1 3.334 -1.330 -3.720 0.00 0.00 0 -ATOM 67 O 1 1 6.150 -2.769 -1.150 0.00 0.00 0 -ATOM 68 H 1 1 6.203 -3.661 -1.489 0.00 0.00 0 -ATOM 69 H 1 1 5.968 -3.035 -0.239 0.00 0.00 0 -ATOM 70 O 1 1 3.765 -1.708 -1.940 0.00 0.00 0 -ATOM 71 H 1 1 4.699 -1.986 -1.687 0.00 0.00 0 -ATOM 72 H 1 1 3.710 -0.768 -1.571 0.00 0.00 0 -ATOM 73 O 1 1 -5.779 1.554 -5.446 0.00 0.00 0 -ATOM 74 H 1 1 -5.868 0.557 -5.230 0.00 0.00 0 -ATOM 75 H 1 1 -5.707 1.412 -6.378 0.00 0.00 0 -ATOM 76 O 1 1 -3.617 2.766 -4.344 0.00 0.00 0 -ATOM 77 H 1 1 -4.422 2.592 -4.800 0.00 0.00 0 -ATOM 78 H 1 1 -2.967 2.119 -4.809 0.00 0.00 0 -ATOM 79 O 1 1 -5.970 1.530 -1.145 0.00 0.00 0 -ATOM 80 H 1 1 -5.856 0.691 -1.699 0.00 0.00 0 -ATOM 81 H 1 1 -6.890 1.829 -1.510 0.00 0.00 0 -ATOM 82 O 1 1 -3.025 2.987 -1.728 0.00 0.00 0 -ATOM 83 H 1 1 -3.305 2.845 -2.647 0.00 0.00 0 -ATOM 84 H 1 1 -3.844 2.503 -1.503 0.00 0.00 0 -ATOM 85 O 1 1 -3.135 5.272 -5.208 0.00 0.00 0 -ATOM 86 H 1 1 -3.302 4.435 -4.767 0.00 0.00 0 -ATOM 87 H 1 1 -4.086 5.660 -5.045 0.00 0.00 0 -ATOM 88 O 1 1 -5.578 6.339 -4.718 0.00 0.00 0 -ATOM 89 H 1 1 -5.440 7.232 -5.266 0.00 0.00 0 -ATOM 90 H 1 1 -5.623 6.590 -3.699 0.00 0.00 0 -ATOM 91 O 1 1 -3.008 5.481 -0.765 0.00 0.00 0 -ATOM 92 H 1 1 -2.958 4.609 -1.190 0.00 0.00 0 -ATOM 93 H 1 1 -2.117 5.792 -1.120 0.00 0.00 0 -ATOM 94 O 1 1 -5.311 6.800 -2.179 0.00 0.00 0 -ATOM 95 H 1 1 -5.043 7.702 -1.972 0.00 0.00 0 -ATOM 96 H 1 1 -4.656 6.307 -1.621 0.00 0.00 0 -ATOM 97 O 1 1 -1.576 1.380 -5.418 0.00 0.00 0 -ATOM 98 H 1 1 -1.540 0.405 -5.145 0.00 0.00 0 -ATOM 99 H 1 1 -1.621 1.307 -6.412 0.00 0.00 0 -ATOM 100 O 1 1 0.883 2.444 -4.951 0.00 0.00 0 -ATOM 101 H 1 1 -0.080 2.158 -5.112 0.00 0.00 0 -ATOM 102 H 1 1 0.926 3.438 -5.063 0.00 0.00 0 -ATOM 103 O 1 1 -0.896 1.096 -1.464 0.00 0.00 0 -ATOM 104 H 1 1 -1.559 1.817 -1.664 0.00 0.00 0 -ATOM 105 H 1 1 -0.028 1.609 -1.624 0.00 0.00 0 -ATOM 106 O 1 1 1.365 2.339 -2.024 0.00 0.00 0 -ATOM 107 H 1 1 1.118 2.448 -3.003 0.00 0.00 0 -ATOM 108 H 1 1 1.400 3.335 -1.857 0.00 0.00 0 -ATOM 109 O 1 1 1.288 5.092 -5.300 0.00 0.00 0 -ATOM 110 H 1 1 0.627 5.776 -5.108 0.00 0.00 0 -ATOM 111 H 1 1 2.027 5.659 -5.117 0.00 0.00 0 -ATOM 112 O 1 1 -0.867 6.677 -4.466 0.00 0.00 0 -ATOM 113 H 1 1 -0.983 7.549 -4.793 0.00 0.00 0 -ATOM 114 H 1 1 -1.616 6.195 -4.830 0.00 0.00 0 -ATOM 115 O 1 1 1.444 4.817 -1.388 0.00 0.00 0 -ATOM 116 H 1 1 0.603 5.408 -1.495 0.00 0.00 0 -ATOM 117 H 1 1 1.386 4.815 -0.348 0.00 0.00 0 -ATOM 118 O 1 1 -0.694 6.361 -1.748 0.00 0.00 0 -ATOM 119 H 1 1 -0.792 7.374 -1.570 0.00 0.00 0 -ATOM 120 H 1 1 -0.610 6.386 -2.795 0.00 0.00 0 -ATOM 121 O 1 1 3.597 1.493 -5.400 0.00 0.00 0 -ATOM 122 H 1 1 3.329 0.554 -5.364 0.00 0.00 0 -ATOM 123 H 1 1 2.723 1.721 -5.143 0.00 0.00 0 -ATOM 124 O 1 1 5.615 2.981 -4.648 0.00 0.00 0 -ATOM 125 H 1 1 6.402 2.463 -4.995 0.00 0.00 0 -ATOM 126 H 1 1 4.785 2.448 -4.952 0.00 0.00 0 -ATOM 127 O 1 1 3.487 1.029 -1.080 0.00 0.00 0 -ATOM 128 H 1 1 2.687 1.590 -1.284 0.00 0.00 0 -ATOM 129 H 1 1 4.179 1.667 -1.516 0.00 0.00 0 -ATOM 130 O 1 1 5.240 2.569 -2.106 0.00 0.00 0 -ATOM 131 H 1 1 5.333 2.677 -3.138 0.00 0.00 0 -ATOM 132 H 1 1 5.353 3.528 -1.959 0.00 0.00 0 -ATOM 133 O 1 1 5.576 5.529 -5.518 0.00 0.00 0 -ATOM 134 H 1 1 6.562 5.603 -5.296 0.00 0.00 0 -ATOM 135 H 1 1 5.522 4.586 -5.207 0.00 0.00 0 -ATOM 136 O 1 1 3.348 6.774 -4.919 0.00 0.00 0 -ATOM 137 H 1 1 3.543 7.696 -5.126 0.00 0.00 0 -ATOM 138 H 1 1 4.199 6.401 -5.193 0.00 0.00 0 -ATOM 139 O 1 1 5.851 5.195 -1.563 0.00 0.00 0 -ATOM 140 H 1 1 6.546 5.857 -1.838 0.00 0.00 0 -ATOM 141 H 1 1 4.994 5.590 -1.647 0.00 0.00 0 -ATOM 142 O 1 1 3.517 6.284 -1.971 0.00 0.00 0 -ATOM 143 H 1 1 2.689 5.776 -1.786 0.00 0.00 0 -ATOM 144 H 1 1 3.321 6.201 -2.915 0.00 0.00 0 -ATOM 145 O 1 1 -5.663 -6.969 1.040 0.00 0.00 0 -ATOM 146 H 1 1 -6.495 -6.543 1.423 0.00 0.00 0 -ATOM 147 H 1 1 -5.752 -7.908 1.458 0.00 0.00 0 -ATOM 148 O 1 1 -3.340 -4.973 1.747 0.00 0.00 0 -ATOM 149 H 1 1 -3.986 -5.571 1.325 0.00 0.00 0 -ATOM 150 H 1 1 -2.467 -5.465 1.631 0.00 0.00 0 -ATOM 151 O 1 1 -5.415 -6.383 5.210 0.00 0.00 0 -ATOM 152 H 1 1 -5.457 -6.543 6.145 0.00 0.00 0 -ATOM 153 H 1 1 -6.274 -5.903 4.963 0.00 0.00 0 -ATOM 154 O 1 1 -3.296 -4.793 4.309 0.00 0.00 0 -ATOM 155 H 1 1 -3.297 -4.994 3.359 0.00 0.00 0 -ATOM 156 H 1 1 -4.079 -5.329 4.644 0.00 0.00 0 -ATOM 157 O 1 1 -3.643 -2.395 1.175 0.00 0.00 0 -ATOM 158 H 1 1 -3.495 -3.371 1.288 0.00 0.00 0 -ATOM 159 H 1 1 -2.873 -2.118 1.717 0.00 0.00 0 -ATOM 160 O 1 1 -6.004 -1.522 1.945 0.00 0.00 0 -ATOM 161 H 1 1 -5.104 -1.907 1.651 0.00 0.00 0 -ATOM 162 H 1 1 -5.935 -0.605 1.545 0.00 0.00 0 -ATOM 163 O 1 1 -3.466 -2.523 5.463 0.00 0.00 0 -ATOM 164 H 1 1 -3.278 -3.336 4.919 0.00 0.00 0 -ATOM 165 H 1 1 -2.734 -2.020 5.143 0.00 0.00 0 -ATOM 166 O 1 1 -5.857 -1.571 4.598 0.00 0.00 0 -ATOM 167 H 1 1 -5.870 -1.633 3.615 0.00 0.00 0 -ATOM 168 H 1 1 -5.008 -1.930 4.854 0.00 0.00 0 -ATOM 169 O 1 1 -1.301 -6.668 1.352 0.00 0.00 0 -ATOM 170 H 1 1 -0.390 -6.270 1.537 0.00 0.00 0 -ATOM 171 H 1 1 -1.187 -7.602 1.633 0.00 0.00 0 -ATOM 172 O 1 1 1.121 -5.329 1.873 0.00 0.00 0 -ATOM 173 H 1 1 1.186 -5.349 2.852 0.00 0.00 0 -ATOM 174 H 1 1 1.877 -5.849 1.683 0.00 0.00 0 -ATOM 175 O 1 1 -1.220 -6.195 5.273 0.00 0.00 0 -ATOM 176 H 1 1 -2.043 -5.676 4.970 0.00 0.00 0 -ATOM 177 H 1 1 -1.391 -7.169 5.064 0.00 0.00 0 -ATOM 178 O 1 1 1.194 -5.161 4.663 0.00 0.00 0 -ATOM 179 H 1 1 0.348 -5.592 4.907 0.00 0.00 0 -ATOM 180 H 1 1 1.081 -4.214 4.970 0.00 0.00 0 -ATOM 181 O 1 1 0.864 -2.586 1.267 0.00 0.00 0 -ATOM 182 H 1 1 0.936 -2.529 0.324 0.00 0.00 0 -ATOM 183 H 1 1 1.066 -3.524 1.365 0.00 0.00 0 -ATOM 184 O 1 1 -1.352 -1.477 2.239 0.00 0.00 0 -ATOM 185 H 1 1 -0.484 -1.899 1.902 0.00 0.00 0 -ATOM 186 H 1 1 -1.295 -0.685 1.654 0.00 0.00 0 -ATOM 187 O 1 1 0.797 -2.830 5.541 0.00 0.00 0 -ATOM 188 H 1 1 0.134 -2.148 5.272 0.00 0.00 0 -ATOM 189 H 1 1 1.599 -2.263 5.248 0.00 0.00 0 -ATOM 190 O 1 1 -0.968 -1.250 4.892 0.00 0.00 0 -ATOM 191 H 1 1 -0.906 -1.199 3.909 0.00 0.00 0 -ATOM 192 H 1 1 -1.179 -0.310 5.025 0.00 0.00 0 -ATOM 193 O 1 1 3.450 -6.892 1.474 0.00 0.00 0 -ATOM 194 H 1 1 4.255 -6.428 1.792 0.00 0.00 0 -ATOM 195 H 1 1 3.476 -7.817 1.670 0.00 0.00 0 -ATOM 196 O 1 1 5.613 -5.624 2.216 0.00 0.00 0 -ATOM 197 H 1 1 5.877 -5.461 3.188 0.00 0.00 0 -ATOM 198 H 1 1 5.479 -4.696 1.949 0.00 0.00 0 -ATOM 199 O 1 1 3.368 -6.337 5.305 0.00 0.00 0 -ATOM 200 H 1 1 2.492 -5.830 5.133 0.00 0.00 0 -ATOM 201 H 1 1 3.202 -7.252 4.995 0.00 0.00 0 -ATOM 202 O 1 1 5.774 -5.135 4.729 0.00 0.00 0 -ATOM 203 H 1 1 4.875 -5.519 4.807 0.00 0.00 0 -ATOM 204 H 1 1 5.512 -4.163 4.834 0.00 0.00 0 -ATOM 205 O 1 1 5.330 -2.935 1.313 0.00 0.00 0 -ATOM 206 H 1 1 6.061 -2.249 1.489 0.00 0.00 0 -ATOM 207 H 1 1 4.604 -2.456 1.725 0.00 0.00 0 -ATOM 208 O 1 1 3.090 -1.304 2.070 0.00 0.00 0 -ATOM 209 H 1 1 2.283 -1.740 1.815 0.00 0.00 0 -ATOM 210 H 1 1 3.009 -1.412 3.051 0.00 0.00 0 -ATOM 211 O 1 1 5.224 -2.559 5.088 0.00 0.00 0 -ATOM 212 H 1 1 5.315 -2.529 6.061 0.00 0.00 0 -ATOM 213 H 1 1 6.127 -2.128 4.848 0.00 0.00 0 -ATOM 214 O 1 1 2.906 -1.203 4.710 0.00 0.00 0 -ATOM 215 H 1 1 3.811 -1.569 4.854 0.00 0.00 0 -ATOM 216 H 1 1 2.953 -0.253 4.934 0.00 0.00 0 -ATOM 217 O 1 1 -5.539 1.144 1.287 0.00 0.00 0 -ATOM 218 H 1 1 -5.762 1.289 0.291 0.00 0.00 0 -ATOM 219 H 1 1 -6.242 1.641 1.676 0.00 0.00 0 -ATOM 220 O 1 1 -3.381 2.437 2.187 0.00 0.00 0 -ATOM 221 H 1 1 -4.146 1.889 1.839 0.00 0.00 0 -ATOM 222 H 1 1 -2.653 1.850 1.876 0.00 0.00 0 -ATOM 223 O 1 1 -5.626 1.131 5.382 0.00 0.00 0 -ATOM 224 H 1 1 -5.770 0.263 4.995 0.00 0.00 0 -ATOM 225 H 1 1 -6.527 1.498 5.219 0.00 0.00 0 -ATOM 226 O 1 1 -3.513 2.952 4.751 0.00 0.00 0 -ATOM 227 H 1 1 -3.507 2.807 3.763 0.00 0.00 0 -ATOM 228 H 1 1 -4.430 2.492 4.928 0.00 0.00 0 -ATOM 229 O 1 1 -3.423 5.139 1.768 0.00 0.00 0 -ATOM 230 H 1 1 -3.324 5.161 0.779 0.00 0.00 0 -ATOM 231 H 1 1 -3.524 4.185 1.912 0.00 0.00 0 -ATOM 232 O 1 1 -5.820 6.336 2.235 0.00 0.00 0 -ATOM 233 H 1 1 -4.925 5.999 2.017 0.00 0.00 0 -ATOM 234 H 1 1 -5.767 6.413 3.191 0.00 0.00 0 -ATOM 235 O 1 1 -3.161 5.458 5.617 0.00 0.00 0 -ATOM 236 H 1 1 -3.035 5.369 6.618 0.00 0.00 0 -ATOM 237 H 1 1 -3.292 4.484 5.448 0.00 0.00 0 -ATOM 238 O 1 1 -5.581 6.529 4.811 0.00 0.00 0 -ATOM 239 H 1 1 -5.213 7.486 4.874 0.00 0.00 0 -ATOM 240 H 1 1 -4.878 6.041 5.232 0.00 0.00 0 -ATOM 241 O 1 1 -1.155 0.862 1.152 0.00 0.00 0 -ATOM 242 H 1 1 -1.068 0.945 0.161 0.00 0.00 0 -ATOM 243 H 1 1 -0.456 1.428 1.469 0.00 0.00 0 -ATOM 244 O 1 1 0.854 2.357 1.940 0.00 0.00 0 -ATOM 245 H 1 1 0.803 2.574 2.975 0.00 0.00 0 -ATOM 246 H 1 1 1.718 1.825 1.853 0.00 0.00 0 -ATOM 247 O 1 1 -1.471 1.246 5.228 0.00 0.00 0 -ATOM 248 H 1 1 -2.283 1.818 5.127 0.00 0.00 0 -ATOM 249 H 1 1 -0.760 1.861 4.993 0.00 0.00 0 -ATOM 250 O 1 1 0.952 2.685 4.487 0.00 0.00 0 -ATOM 251 H 1 1 0.897 3.620 4.837 0.00 0.00 0 -ATOM 252 H 1 1 1.798 2.400 4.903 0.00 0.00 0 -ATOM 253 O 1 1 1.106 5.069 1.179 0.00 0.00 0 -ATOM 254 H 1 1 0.966 4.175 1.546 0.00 0.00 0 -ATOM 255 H 1 1 0.231 5.437 1.366 0.00 0.00 0 -ATOM 256 O 1 1 -1.203 6.533 2.146 0.00 0.00 0 -ATOM 257 H 1 1 -2.075 6.079 2.079 0.00 0.00 0 -ATOM 258 H 1 1 -1.148 6.791 3.185 0.00 0.00 0 -ATOM 259 O 1 1 1.161 5.044 5.409 0.00 0.00 0 -ATOM 260 H 1 1 1.360 4.929 6.388 0.00 0.00 0 -ATOM 261 H 1 1 2.007 5.491 5.199 0.00 0.00 0 -ATOM 262 O 1 1 -1.033 6.707 4.656 0.00 0.00 0 -ATOM 263 H 1 1 -1.867 6.201 5.026 0.00 0.00 0 -ATOM 264 H 1 1 -0.213 6.229 5.062 0.00 0.00 0 -ATOM 265 O 1 1 3.545 1.300 1.510 0.00 0.00 0 -ATOM 266 H 1 1 3.489 1.057 0.522 0.00 0.00 0 -ATOM 267 H 1 1 3.460 0.361 1.846 0.00 0.00 0 -ATOM 268 O 1 1 5.796 2.437 2.204 0.00 0.00 0 -ATOM 269 H 1 1 4.874 2.071 1.970 0.00 0.00 0 -ATOM 270 H 1 1 5.807 3.348 1.775 0.00 0.00 0 -ATOM 271 O 1 1 3.476 1.677 5.384 0.00 0.00 0 -ATOM 272 H 1 1 3.717 1.694 6.340 0.00 0.00 0 -ATOM 273 H 1 1 4.394 1.935 5.031 0.00 0.00 0 -ATOM 274 O 1 1 5.806 2.707 4.663 0.00 0.00 0 -ATOM 275 H 1 1 5.891 2.607 3.675 0.00 0.00 0 -ATOM 276 H 1 1 5.609 3.656 4.667 0.00 0.00 0 -ATOM 277 O 1 1 5.662 4.797 0.998 0.00 0.00 0 -ATOM 278 H 1 1 5.773 5.007 0.012 0.00 0.00 0 -ATOM 279 H 1 1 6.421 5.368 1.280 0.00 0.00 0 -ATOM 280 O 1 1 3.523 6.117 1.902 0.00 0.00 0 -ATOM 281 H 1 1 2.758 5.663 1.431 0.00 0.00 0 -ATOM 282 H 1 1 4.282 5.507 1.670 0.00 0.00 0 -ATOM 283 O 1 1 5.601 5.805 5.286 0.00 0.00 0 -ATOM 284 H 1 1 5.527 5.729 6.254 0.00 0.00 0 -ATOM 285 H 1 1 6.505 6.163 5.167 0.00 0.00 0 -ATOM 286 O 1 1 3.295 6.603 4.470 0.00 0.00 0 -ATOM 287 H 1 1 3.312 6.540 3.540 0.00 0.00 0 -ATOM 288 H 1 1 4.184 6.316 4.695 0.00 0.00 0 -END -TITLE Step: 680 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.370 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.258 -6.704 -5.574 0.00 0.00 0 -ATOM 2 H 1 1 -4.531 -6.120 -5.161 0.00 0.00 0 -ATOM 3 H 1 1 -5.988 -6.227 -5.186 0.00 0.00 0 -ATOM 4 O 1 1 -3.498 -5.048 -4.675 0.00 0.00 0 -ATOM 5 H 1 1 -3.547 -5.072 -3.694 0.00 0.00 0 -ATOM 6 H 1 1 -3.360 -4.108 -4.921 0.00 0.00 0 -ATOM 7 O 1 1 -5.118 -6.265 -1.341 0.00 0.00 0 -ATOM 8 H 1 1 -6.025 -5.921 -1.631 0.00 0.00 0 -ATOM 9 H 1 1 -5.291 -6.573 -0.423 0.00 0.00 0 -ATOM 10 O 1 1 -3.073 -4.918 -2.130 0.00 0.00 0 -ATOM 11 H 1 1 -3.858 -5.393 -1.868 0.00 0.00 0 -ATOM 12 H 1 1 -3.173 -4.015 -1.727 0.00 0.00 0 -ATOM 13 O 1 1 -3.602 -2.344 -5.321 0.00 0.00 0 -ATOM 14 H 1 1 -2.720 -1.898 -5.187 0.00 0.00 0 -ATOM 15 H 1 1 -3.610 -2.533 -6.290 0.00 0.00 0 -ATOM 16 O 1 1 -5.884 -1.100 -4.671 0.00 0.00 0 -ATOM 17 H 1 1 -5.039 -1.609 -4.950 0.00 0.00 0 -ATOM 18 H 1 1 -5.760 -1.119 -3.673 0.00 0.00 0 -ATOM 19 O 1 1 -3.646 -2.412 -1.342 0.00 0.00 0 -ATOM 20 H 1 1 -2.748 -2.071 -1.542 0.00 0.00 0 -ATOM 21 H 1 1 -3.646 -2.337 -0.348 0.00 0.00 0 -ATOM 22 O 1 1 -5.751 -0.939 -2.083 0.00 0.00 0 -ATOM 23 H 1 1 -5.011 -1.528 -1.945 0.00 0.00 0 -ATOM 24 H 1 1 -6.390 -1.577 -1.638 0.00 0.00 0 -ATOM 25 O 1 1 -1.346 -6.576 -5.523 0.00 0.00 0 -ATOM 26 H 1 1 -2.200 -6.208 -5.297 0.00 0.00 0 -ATOM 27 H 1 1 -1.297 -6.326 -6.470 0.00 0.00 0 -ATOM 28 O 1 1 1.019 -5.404 -4.689 0.00 0.00 0 -ATOM 29 H 1 1 0.109 -5.830 -4.833 0.00 0.00 0 -ATOM 30 H 1 1 1.023 -5.322 -3.654 0.00 0.00 0 -ATOM 31 O 1 1 -1.113 -6.731 -1.244 0.00 0.00 0 -ATOM 32 H 1 1 -1.787 -6.107 -1.535 0.00 0.00 0 -ATOM 33 H 1 1 -1.223 -6.668 -0.298 0.00 0.00 0 -ATOM 34 O 1 1 1.343 -5.304 -2.056 0.00 0.00 0 -ATOM 35 H 1 1 0.679 -5.887 -1.734 0.00 0.00 0 -ATOM 36 H 1 1 2.145 -5.855 -1.719 0.00 0.00 0 -ATOM 37 O 1 1 1.012 -2.524 -5.291 0.00 0.00 0 -ATOM 38 H 1 1 0.988 -3.491 -5.217 0.00 0.00 0 -ATOM 39 H 1 1 0.874 -2.522 -6.292 0.00 0.00 0 -ATOM 40 O 1 1 -1.357 -1.086 -4.539 0.00 0.00 0 -ATOM 41 H 1 1 -0.485 -1.517 -4.850 0.00 0.00 0 -ATOM 42 H 1 1 -1.326 -1.277 -3.559 0.00 0.00 0 -ATOM 43 O 1 1 1.321 -2.741 -1.290 0.00 0.00 0 -ATOM 44 H 1 1 1.288 -3.591 -1.761 0.00 0.00 0 -ATOM 45 H 1 1 2.079 -2.302 -1.691 0.00 0.00 0 -ATOM 46 O 1 1 -1.046 -1.588 -1.809 0.00 0.00 0 -ATOM 47 H 1 1 -0.189 -1.967 -1.560 0.00 0.00 0 -ATOM 48 H 1 1 -0.860 -0.679 -1.497 0.00 0.00 0 -ATOM 49 O 1 1 3.503 -6.154 -5.510 0.00 0.00 0 -ATOM 50 H 1 1 2.561 -5.869 -5.320 0.00 0.00 0 -ATOM 51 H 1 1 3.423 -6.217 -6.451 0.00 0.00 0 -ATOM 52 O 1 1 6.009 -5.328 -4.732 0.00 0.00 0 -ATOM 53 H 1 1 5.153 -5.626 -4.993 0.00 0.00 0 -ATOM 54 H 1 1 6.013 -4.623 -5.339 0.00 0.00 0 -ATOM 55 O 1 1 3.326 -6.639 -1.199 0.00 0.00 0 -ATOM 56 H 1 1 3.353 -7.635 -1.489 0.00 0.00 0 -ATOM 57 H 1 1 3.355 -6.742 -0.221 0.00 0.00 0 -ATOM 58 O 1 1 5.872 -5.456 -1.966 0.00 0.00 0 -ATOM 59 H 1 1 5.812 -5.460 -2.947 0.00 0.00 0 -ATOM 60 H 1 1 5.064 -5.909 -1.738 0.00 0.00 0 -ATOM 61 O 1 1 5.601 -2.304 -5.714 0.00 0.00 0 -ATOM 62 H 1 1 6.392 -1.740 -5.407 0.00 0.00 0 -ATOM 63 H 1 1 4.869 -1.872 -5.107 0.00 0.00 0 -ATOM 64 O 1 1 3.390 -1.225 -4.739 0.00 0.00 0 -ATOM 65 H 1 1 2.654 -1.759 -4.968 0.00 0.00 0 -ATOM 66 H 1 1 3.437 -1.319 -3.734 0.00 0.00 0 -ATOM 67 O 1 1 6.158 -2.775 -1.146 0.00 0.00 0 -ATOM 68 H 1 1 6.245 -3.737 -1.486 0.00 0.00 0 -ATOM 69 H 1 1 5.939 -3.012 -0.128 0.00 0.00 0 -ATOM 70 O 1 1 3.746 -1.687 -1.956 0.00 0.00 0 -ATOM 71 H 1 1 4.714 -1.986 -1.663 0.00 0.00 0 -ATOM 72 H 1 1 3.726 -0.760 -1.595 0.00 0.00 0 -ATOM 73 O 1 1 -5.782 1.556 -5.435 0.00 0.00 0 -ATOM 74 H 1 1 -5.825 0.568 -5.211 0.00 0.00 0 -ATOM 75 H 1 1 -5.700 1.455 -6.400 0.00 0.00 0 -ATOM 76 O 1 1 -3.593 2.771 -4.344 0.00 0.00 0 -ATOM 77 H 1 1 -4.421 2.584 -4.874 0.00 0.00 0 -ATOM 78 H 1 1 -2.937 2.159 -4.721 0.00 0.00 0 -ATOM 79 O 1 1 -5.965 1.525 -1.135 0.00 0.00 0 -ATOM 80 H 1 1 -5.869 0.756 -1.730 0.00 0.00 0 -ATOM 81 H 1 1 -6.849 1.798 -1.525 0.00 0.00 0 -ATOM 82 O 1 1 -3.032 2.989 -1.721 0.00 0.00 0 -ATOM 83 H 1 1 -3.345 2.894 -2.697 0.00 0.00 0 -ATOM 84 H 1 1 -3.833 2.532 -1.484 0.00 0.00 0 -ATOM 85 O 1 1 -3.143 5.271 -5.204 0.00 0.00 0 -ATOM 86 H 1 1 -3.313 4.425 -4.743 0.00 0.00 0 -ATOM 87 H 1 1 -4.079 5.665 -4.996 0.00 0.00 0 -ATOM 88 O 1 1 -5.590 6.329 -4.729 0.00 0.00 0 -ATOM 89 H 1 1 -5.462 7.203 -5.216 0.00 0.00 0 -ATOM 90 H 1 1 -5.566 6.548 -3.710 0.00 0.00 0 -ATOM 91 O 1 1 -3.005 5.479 -0.767 0.00 0.00 0 -ATOM 92 H 1 1 -2.968 4.617 -1.211 0.00 0.00 0 -ATOM 93 H 1 1 -2.157 5.797 -1.077 0.00 0.00 0 -ATOM 94 O 1 1 -5.325 6.784 -2.165 0.00 0.00 0 -ATOM 95 H 1 1 -4.988 7.660 -1.948 0.00 0.00 0 -ATOM 96 H 1 1 -4.692 6.346 -1.643 0.00 0.00 0 -ATOM 97 O 1 1 -1.575 1.380 -5.403 0.00 0.00 0 -ATOM 98 H 1 1 -1.512 0.454 -5.119 0.00 0.00 0 -ATOM 99 H 1 1 -1.586 1.281 -6.349 0.00 0.00 0 -ATOM 100 O 1 1 0.870 2.453 -4.948 0.00 0.00 0 -ATOM 101 H 1 1 -0.066 2.154 -5.088 0.00 0.00 0 -ATOM 102 H 1 1 0.954 3.393 -5.082 0.00 0.00 0 -ATOM 103 O 1 1 -0.912 1.111 -1.465 0.00 0.00 0 -ATOM 104 H 1 1 -1.575 1.755 -1.666 0.00 0.00 0 -ATOM 105 H 1 1 -0.072 1.616 -1.595 0.00 0.00 0 -ATOM 106 O 1 1 1.365 2.331 -2.031 0.00 0.00 0 -ATOM 107 H 1 1 1.130 2.472 -2.976 0.00 0.00 0 -ATOM 108 H 1 1 1.421 3.321 -1.845 0.00 0.00 0 -ATOM 109 O 1 1 1.290 5.096 -5.303 0.00 0.00 0 -ATOM 110 H 1 1 0.575 5.830 -5.091 0.00 0.00 0 -ATOM 111 H 1 1 2.062 5.614 -5.076 0.00 0.00 0 -ATOM 112 O 1 1 -0.869 6.671 -4.464 0.00 0.00 0 -ATOM 113 H 1 1 -1.053 7.608 -4.801 0.00 0.00 0 -ATOM 114 H 1 1 -1.679 6.229 -4.865 0.00 0.00 0 -ATOM 115 O 1 1 1.447 4.819 -1.398 0.00 0.00 0 -ATOM 116 H 1 1 0.599 5.344 -1.506 0.00 0.00 0 -ATOM 117 H 1 1 1.397 4.809 -0.356 0.00 0.00 0 -ATOM 118 O 1 1 -0.678 6.382 -1.766 0.00 0.00 0 -ATOM 119 H 1 1 -0.781 7.323 -1.582 0.00 0.00 0 -ATOM 120 H 1 1 -0.625 6.357 -2.769 0.00 0.00 0 -ATOM 121 O 1 1 3.601 1.485 -5.396 0.00 0.00 0 -ATOM 122 H 1 1 3.387 0.559 -5.312 0.00 0.00 0 -ATOM 123 H 1 1 2.715 1.749 -5.146 0.00 0.00 0 -ATOM 124 O 1 1 5.609 2.982 -4.641 0.00 0.00 0 -ATOM 125 H 1 1 6.372 2.447 -4.987 0.00 0.00 0 -ATOM 126 H 1 1 4.788 2.475 -4.953 0.00 0.00 0 -ATOM 127 O 1 1 3.486 1.042 -1.074 0.00 0.00 0 -ATOM 128 H 1 1 2.672 1.539 -1.321 0.00 0.00 0 -ATOM 129 H 1 1 4.094 1.641 -1.509 0.00 0.00 0 -ATOM 130 O 1 1 5.252 2.541 -2.118 0.00 0.00 0 -ATOM 131 H 1 1 5.368 2.637 -3.104 0.00 0.00 0 -ATOM 132 H 1 1 5.344 3.500 -1.948 0.00 0.00 0 -ATOM 133 O 1 1 5.584 5.524 -5.508 0.00 0.00 0 -ATOM 134 H 1 1 6.574 5.660 -5.212 0.00 0.00 0 -ATOM 135 H 1 1 5.482 4.561 -5.233 0.00 0.00 0 -ATOM 136 O 1 1 3.360 6.780 -4.895 0.00 0.00 0 -ATOM 137 H 1 1 3.572 7.669 -5.166 0.00 0.00 0 -ATOM 138 H 1 1 4.258 6.418 -5.221 0.00 0.00 0 -ATOM 139 O 1 1 5.851 5.178 -1.552 0.00 0.00 0 -ATOM 140 H 1 1 6.522 5.870 -1.759 0.00 0.00 0 -ATOM 141 H 1 1 4.929 5.602 -1.656 0.00 0.00 0 -ATOM 142 O 1 1 3.517 6.278 -1.977 0.00 0.00 0 -ATOM 143 H 1 1 2.720 5.787 -1.744 0.00 0.00 0 -ATOM 144 H 1 1 3.329 6.190 -2.922 0.00 0.00 0 -ATOM 145 O 1 1 -5.651 -6.962 1.045 0.00 0.00 0 -ATOM 146 H 1 1 -6.460 -6.524 1.378 0.00 0.00 0 -ATOM 147 H 1 1 -5.784 -7.857 1.484 0.00 0.00 0 -ATOM 148 O 1 1 -3.343 -4.969 1.737 0.00 0.00 0 -ATOM 149 H 1 1 -3.995 -5.521 1.367 0.00 0.00 0 -ATOM 150 H 1 1 -2.490 -5.537 1.639 0.00 0.00 0 -ATOM 151 O 1 1 -5.394 -6.385 5.206 0.00 0.00 0 -ATOM 152 H 1 1 -5.402 -6.597 6.227 0.00 0.00 0 -ATOM 153 H 1 1 -6.246 -5.911 4.988 0.00 0.00 0 -ATOM 154 O 1 1 -3.277 -4.803 4.311 0.00 0.00 0 -ATOM 155 H 1 1 -3.304 -4.980 3.309 0.00 0.00 0 -ATOM 156 H 1 1 -4.100 -5.298 4.638 0.00 0.00 0 -ATOM 157 O 1 1 -3.638 -2.372 1.164 0.00 0.00 0 -ATOM 158 H 1 1 -3.461 -3.342 1.294 0.00 0.00 0 -ATOM 159 H 1 1 -2.905 -2.030 1.782 0.00 0.00 0 -ATOM 160 O 1 1 -6.001 -1.517 1.938 0.00 0.00 0 -ATOM 161 H 1 1 -5.128 -1.947 1.530 0.00 0.00 0 -ATOM 162 H 1 1 -5.914 -0.608 1.496 0.00 0.00 0 -ATOM 163 O 1 1 -3.467 -2.509 5.454 0.00 0.00 0 -ATOM 164 H 1 1 -3.276 -3.293 4.936 0.00 0.00 0 -ATOM 165 H 1 1 -2.650 -2.002 5.213 0.00 0.00 0 -ATOM 166 O 1 1 -5.860 -1.566 4.608 0.00 0.00 0 -ATOM 167 H 1 1 -5.824 -1.638 3.609 0.00 0.00 0 -ATOM 168 H 1 1 -5.043 -1.922 4.921 0.00 0.00 0 -ATOM 169 O 1 1 -1.288 -6.655 1.334 0.00 0.00 0 -ATOM 170 H 1 1 -0.413 -6.256 1.508 0.00 0.00 0 -ATOM 171 H 1 1 -1.181 -7.607 1.641 0.00 0.00 0 -ATOM 172 O 1 1 1.130 -5.325 1.853 0.00 0.00 0 -ATOM 173 H 1 1 1.128 -5.374 2.831 0.00 0.00 0 -ATOM 174 H 1 1 1.915 -5.864 1.723 0.00 0.00 0 -ATOM 175 O 1 1 -1.218 -6.198 5.269 0.00 0.00 0 -ATOM 176 H 1 1 -2.051 -5.717 4.993 0.00 0.00 0 -ATOM 177 H 1 1 -1.371 -7.122 5.147 0.00 0.00 0 -ATOM 178 O 1 1 1.195 -5.161 4.644 0.00 0.00 0 -ATOM 179 H 1 1 0.304 -5.557 4.915 0.00 0.00 0 -ATOM 180 H 1 1 1.077 -4.215 4.991 0.00 0.00 0 -ATOM 181 O 1 1 0.866 -2.577 1.264 0.00 0.00 0 -ATOM 182 H 1 1 0.871 -2.543 0.275 0.00 0.00 0 -ATOM 183 H 1 1 1.046 -3.615 1.437 0.00 0.00 0 -ATOM 184 O 1 1 -1.358 -1.471 2.232 0.00 0.00 0 -ATOM 185 H 1 1 -0.480 -1.959 1.970 0.00 0.00 0 -ATOM 186 H 1 1 -1.276 -0.626 1.687 0.00 0.00 0 -ATOM 187 O 1 1 0.804 -2.838 5.547 0.00 0.00 0 -ATOM 188 H 1 1 0.085 -2.190 5.264 0.00 0.00 0 -ATOM 189 H 1 1 1.520 -2.255 5.269 0.00 0.00 0 -ATOM 190 O 1 1 -0.977 -1.273 4.879 0.00 0.00 0 -ATOM 191 H 1 1 -0.915 -1.226 3.947 0.00 0.00 0 -ATOM 192 H 1 1 -1.156 -0.318 5.020 0.00 0.00 0 -ATOM 193 O 1 1 3.450 -6.892 1.462 0.00 0.00 0 -ATOM 194 H 1 1 4.256 -6.484 1.797 0.00 0.00 0 -ATOM 195 H 1 1 3.443 -7.868 1.710 0.00 0.00 0 -ATOM 196 O 1 1 5.611 -5.619 2.224 0.00 0.00 0 -ATOM 197 H 1 1 5.882 -5.535 3.171 0.00 0.00 0 -ATOM 198 H 1 1 5.484 -4.695 1.948 0.00 0.00 0 -ATOM 199 O 1 1 3.371 -6.330 5.288 0.00 0.00 0 -ATOM 200 H 1 1 2.471 -5.790 5.179 0.00 0.00 0 -ATOM 201 H 1 1 3.165 -7.206 4.977 0.00 0.00 0 -ATOM 202 O 1 1 5.771 -5.148 4.731 0.00 0.00 0 -ATOM 203 H 1 1 4.827 -5.572 4.820 0.00 0.00 0 -ATOM 204 H 1 1 5.452 -4.228 4.854 0.00 0.00 0 -ATOM 205 O 1 1 5.317 -2.935 1.315 0.00 0.00 0 -ATOM 206 H 1 1 6.022 -2.302 1.451 0.00 0.00 0 -ATOM 207 H 1 1 4.560 -2.396 1.616 0.00 0.00 0 -ATOM 208 O 1 1 3.090 -1.313 2.064 0.00 0.00 0 -ATOM 209 H 1 1 2.244 -1.762 1.778 0.00 0.00 0 -ATOM 210 H 1 1 3.025 -1.394 3.009 0.00 0.00 0 -ATOM 211 O 1 1 5.223 -2.554 5.089 0.00 0.00 0 -ATOM 212 H 1 1 5.301 -2.531 6.027 0.00 0.00 0 -ATOM 213 H 1 1 6.111 -2.200 4.882 0.00 0.00 0 -ATOM 214 O 1 1 2.911 -1.191 4.697 0.00 0.00 0 -ATOM 215 H 1 1 3.836 -1.601 4.851 0.00 0.00 0 -ATOM 216 H 1 1 2.979 -0.278 4.938 0.00 0.00 0 -ATOM 217 O 1 1 -5.537 1.138 1.294 0.00 0.00 0 -ATOM 218 H 1 1 -5.798 1.224 0.291 0.00 0.00 0 -ATOM 219 H 1 1 -6.269 1.726 1.684 0.00 0.00 0 -ATOM 220 O 1 1 -3.376 2.445 2.195 0.00 0.00 0 -ATOM 221 H 1 1 -4.155 1.928 1.850 0.00 0.00 0 -ATOM 222 H 1 1 -2.682 1.893 1.845 0.00 0.00 0 -ATOM 223 O 1 1 -5.622 1.131 5.385 0.00 0.00 0 -ATOM 224 H 1 1 -5.793 0.282 4.963 0.00 0.00 0 -ATOM 225 H 1 1 -6.530 1.501 5.217 0.00 0.00 0 -ATOM 226 O 1 1 -3.521 2.959 4.749 0.00 0.00 0 -ATOM 227 H 1 1 -3.493 2.796 3.805 0.00 0.00 0 -ATOM 228 H 1 1 -4.421 2.483 4.905 0.00 0.00 0 -ATOM 229 O 1 1 -3.412 5.143 1.774 0.00 0.00 0 -ATOM 230 H 1 1 -3.289 5.172 0.728 0.00 0.00 0 -ATOM 231 H 1 1 -3.552 4.196 1.972 0.00 0.00 0 -ATOM 232 O 1 1 -5.830 6.329 2.230 0.00 0.00 0 -ATOM 233 H 1 1 -4.948 5.936 2.020 0.00 0.00 0 -ATOM 234 H 1 1 -5.737 6.405 3.281 0.00 0.00 0 -ATOM 235 O 1 1 -3.161 5.461 5.607 0.00 0.00 0 -ATOM 236 H 1 1 -3.064 5.398 6.625 0.00 0.00 0 -ATOM 237 H 1 1 -3.263 4.472 5.434 0.00 0.00 0 -ATOM 238 O 1 1 -5.569 6.537 4.802 0.00 0.00 0 -ATOM 239 H 1 1 -5.310 7.456 4.912 0.00 0.00 0 -ATOM 240 H 1 1 -4.840 6.012 5.314 0.00 0.00 0 -ATOM 241 O 1 1 -1.159 0.865 1.164 0.00 0.00 0 -ATOM 242 H 1 1 -1.100 0.885 0.206 0.00 0.00 0 -ATOM 243 H 1 1 -0.484 1.461 1.397 0.00 0.00 0 -ATOM 244 O 1 1 0.857 2.347 1.922 0.00 0.00 0 -ATOM 245 H 1 1 0.785 2.539 2.999 0.00 0.00 0 -ATOM 246 H 1 1 1.637 1.853 1.856 0.00 0.00 0 -ATOM 247 O 1 1 -1.466 1.254 5.222 0.00 0.00 0 -ATOM 248 H 1 1 -2.271 1.846 5.199 0.00 0.00 0 -ATOM 249 H 1 1 -0.728 1.845 5.046 0.00 0.00 0 -ATOM 250 O 1 1 0.946 2.667 4.498 0.00 0.00 0 -ATOM 251 H 1 1 0.860 3.648 4.808 0.00 0.00 0 -ATOM 252 H 1 1 1.784 2.415 4.897 0.00 0.00 0 -ATOM 253 O 1 1 1.108 5.072 1.186 0.00 0.00 0 -ATOM 254 H 1 1 0.985 4.164 1.554 0.00 0.00 0 -ATOM 255 H 1 1 0.243 5.422 1.406 0.00 0.00 0 -ATOM 256 O 1 1 -1.214 6.537 2.154 0.00 0.00 0 -ATOM 257 H 1 1 -2.087 6.066 2.170 0.00 0.00 0 -ATOM 258 H 1 1 -1.145 6.768 3.202 0.00 0.00 0 -ATOM 259 O 1 1 1.165 5.041 5.382 0.00 0.00 0 -ATOM 260 H 1 1 1.362 4.952 6.374 0.00 0.00 0 -ATOM 261 H 1 1 1.980 5.504 5.188 0.00 0.00 0 -ATOM 262 O 1 1 -1.040 6.709 4.647 0.00 0.00 0 -ATOM 263 H 1 1 -1.883 6.290 5.020 0.00 0.00 0 -ATOM 264 H 1 1 -0.338 6.170 4.982 0.00 0.00 0 -ATOM 265 O 1 1 3.546 1.296 1.505 0.00 0.00 0 -ATOM 266 H 1 1 3.500 1.048 0.513 0.00 0.00 0 -ATOM 267 H 1 1 3.485 0.343 1.834 0.00 0.00 0 -ATOM 268 O 1 1 5.800 2.438 2.211 0.00 0.00 0 -ATOM 269 H 1 1 4.902 2.037 2.022 0.00 0.00 0 -ATOM 270 H 1 1 5.790 3.295 1.753 0.00 0.00 0 -ATOM 271 O 1 1 3.472 1.693 5.381 0.00 0.00 0 -ATOM 272 H 1 1 3.692 1.697 6.303 0.00 0.00 0 -ATOM 273 H 1 1 4.282 1.989 5.045 0.00 0.00 0 -ATOM 274 O 1 1 5.795 2.694 4.643 0.00 0.00 0 -ATOM 275 H 1 1 5.930 2.607 3.659 0.00 0.00 0 -ATOM 276 H 1 1 5.628 3.641 4.684 0.00 0.00 0 -ATOM 277 O 1 1 5.664 4.810 0.982 0.00 0.00 0 -ATOM 278 H 1 1 5.782 5.000 0.021 0.00 0.00 0 -ATOM 279 H 1 1 6.423 5.378 1.234 0.00 0.00 0 -ATOM 280 O 1 1 3.536 6.113 1.903 0.00 0.00 0 -ATOM 281 H 1 1 2.795 5.650 1.445 0.00 0.00 0 -ATOM 282 H 1 1 4.219 5.510 1.614 0.00 0.00 0 -ATOM 283 O 1 1 5.585 5.793 5.290 0.00 0.00 0 -ATOM 284 H 1 1 5.558 5.716 6.231 0.00 0.00 0 -ATOM 285 H 1 1 6.479 6.209 5.159 0.00 0.00 0 -ATOM 286 O 1 1 3.287 6.602 4.480 0.00 0.00 0 -ATOM 287 H 1 1 3.285 6.519 3.534 0.00 0.00 0 -ATOM 288 H 1 1 4.176 6.286 4.738 0.00 0.00 0 -END -TITLE Step: 690 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.357 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.259 -6.710 -5.573 0.00 0.00 0 -ATOM 2 H 1 1 -4.568 -6.095 -5.205 0.00 0.00 0 -ATOM 3 H 1 1 -6.054 -6.223 -5.190 0.00 0.00 0 -ATOM 4 O 1 1 -3.508 -5.049 -4.668 0.00 0.00 0 -ATOM 5 H 1 1 -3.516 -4.945 -3.643 0.00 0.00 0 -ATOM 6 H 1 1 -3.382 -4.100 -4.926 0.00 0.00 0 -ATOM 7 O 1 1 -5.126 -6.274 -1.333 0.00 0.00 0 -ATOM 8 H 1 1 -6.054 -5.946 -1.578 0.00 0.00 0 -ATOM 9 H 1 1 -5.347 -6.590 -0.353 0.00 0.00 0 -ATOM 10 O 1 1 -3.084 -4.924 -2.114 0.00 0.00 0 -ATOM 11 H 1 1 -3.880 -5.427 -1.840 0.00 0.00 0 -ATOM 12 H 1 1 -3.231 -4.017 -1.773 0.00 0.00 0 -ATOM 13 O 1 1 -3.605 -2.348 -5.333 0.00 0.00 0 -ATOM 14 H 1 1 -2.686 -1.941 -5.154 0.00 0.00 0 -ATOM 15 H 1 1 -3.638 -2.543 -6.339 0.00 0.00 0 -ATOM 16 O 1 1 -5.889 -1.090 -4.667 0.00 0.00 0 -ATOM 17 H 1 1 -4.989 -1.607 -4.940 0.00 0.00 0 -ATOM 18 H 1 1 -5.758 -1.079 -3.716 0.00 0.00 0 -ATOM 19 O 1 1 -3.649 -2.420 -1.346 0.00 0.00 0 -ATOM 20 H 1 1 -2.744 -2.058 -1.545 0.00 0.00 0 -ATOM 21 H 1 1 -3.648 -2.346 -0.343 0.00 0.00 0 -ATOM 22 O 1 1 -5.763 -0.942 -2.067 0.00 0.00 0 -ATOM 23 H 1 1 -4.974 -1.502 -1.879 0.00 0.00 0 -ATOM 24 H 1 1 -6.413 -1.523 -1.644 0.00 0.00 0 -ATOM 25 O 1 1 -1.336 -6.573 -5.525 0.00 0.00 0 -ATOM 26 H 1 1 -2.233 -6.205 -5.290 0.00 0.00 0 -ATOM 27 H 1 1 -1.253 -6.294 -6.477 0.00 0.00 0 -ATOM 28 O 1 1 1.027 -5.398 -4.678 0.00 0.00 0 -ATOM 29 H 1 1 0.126 -5.827 -4.838 0.00 0.00 0 -ATOM 30 H 1 1 1.104 -5.300 -3.658 0.00 0.00 0 -ATOM 31 O 1 1 -1.105 -6.722 -1.273 0.00 0.00 0 -ATOM 32 H 1 1 -1.780 -6.123 -1.524 0.00 0.00 0 -ATOM 33 H 1 1 -1.193 -6.674 -0.323 0.00 0.00 0 -ATOM 34 O 1 1 1.354 -5.304 -2.061 0.00 0.00 0 -ATOM 35 H 1 1 0.669 -5.903 -1.696 0.00 0.00 0 -ATOM 36 H 1 1 2.130 -5.775 -1.747 0.00 0.00 0 -ATOM 37 O 1 1 1.019 -2.529 -5.284 0.00 0.00 0 -ATOM 38 H 1 1 0.958 -3.523 -5.179 0.00 0.00 0 -ATOM 39 H 1 1 0.830 -2.589 -6.243 0.00 0.00 0 -ATOM 40 O 1 1 -1.367 -1.091 -4.534 0.00 0.00 0 -ATOM 41 H 1 1 -0.527 -1.489 -4.798 0.00 0.00 0 -ATOM 42 H 1 1 -1.387 -1.247 -3.486 0.00 0.00 0 -ATOM 43 O 1 1 1.330 -2.751 -1.285 0.00 0.00 0 -ATOM 44 H 1 1 1.305 -3.578 -1.739 0.00 0.00 0 -ATOM 45 H 1 1 2.114 -2.336 -1.666 0.00 0.00 0 -ATOM 46 O 1 1 -1.047 -1.586 -1.810 0.00 0.00 0 -ATOM 47 H 1 1 -0.157 -2.003 -1.618 0.00 0.00 0 -ATOM 48 H 1 1 -0.876 -0.669 -1.506 0.00 0.00 0 -ATOM 49 O 1 1 3.509 -6.154 -5.508 0.00 0.00 0 -ATOM 50 H 1 1 2.579 -5.930 -5.311 0.00 0.00 0 -ATOM 51 H 1 1 3.439 -6.208 -6.482 0.00 0.00 0 -ATOM 52 O 1 1 6.030 -5.324 -4.712 0.00 0.00 0 -ATOM 53 H 1 1 5.108 -5.633 -5.001 0.00 0.00 0 -ATOM 54 H 1 1 5.988 -4.545 -5.339 0.00 0.00 0 -ATOM 55 O 1 1 3.326 -6.636 -1.207 0.00 0.00 0 -ATOM 56 H 1 1 3.328 -7.617 -1.520 0.00 0.00 0 -ATOM 57 H 1 1 3.329 -6.796 -0.187 0.00 0.00 0 -ATOM 58 O 1 1 5.895 -5.459 -1.970 0.00 0.00 0 -ATOM 59 H 1 1 5.800 -5.427 -2.968 0.00 0.00 0 -ATOM 60 H 1 1 5.065 -5.950 -1.723 0.00 0.00 0 -ATOM 61 O 1 1 5.608 -2.295 -5.706 0.00 0.00 0 -ATOM 62 H 1 1 6.373 -1.736 -5.371 0.00 0.00 0 -ATOM 63 H 1 1 4.908 -1.868 -5.181 0.00 0.00 0 -ATOM 64 O 1 1 3.382 -1.224 -4.723 0.00 0.00 0 -ATOM 65 H 1 1 2.570 -1.727 -5.006 0.00 0.00 0 -ATOM 66 H 1 1 3.523 -1.317 -3.793 0.00 0.00 0 -ATOM 67 O 1 1 6.167 -2.789 -1.137 0.00 0.00 0 -ATOM 68 H 1 1 6.253 -3.737 -1.450 0.00 0.00 0 -ATOM 69 H 1 1 5.902 -2.959 -0.128 0.00 0.00 0 -ATOM 70 O 1 1 3.733 -1.662 -1.969 0.00 0.00 0 -ATOM 71 H 1 1 4.598 -1.967 -1.672 0.00 0.00 0 -ATOM 72 H 1 1 3.747 -0.782 -1.613 0.00 0.00 0 -ATOM 73 O 1 1 -5.785 1.554 -5.422 0.00 0.00 0 -ATOM 74 H 1 1 -5.776 0.628 -5.201 0.00 0.00 0 -ATOM 75 H 1 1 -5.683 1.491 -6.461 0.00 0.00 0 -ATOM 76 O 1 1 -3.570 2.777 -4.343 0.00 0.00 0 -ATOM 77 H 1 1 -4.392 2.524 -4.928 0.00 0.00 0 -ATOM 78 H 1 1 -2.891 2.180 -4.645 0.00 0.00 0 -ATOM 79 O 1 1 -5.964 1.521 -1.130 0.00 0.00 0 -ATOM 80 H 1 1 -5.861 0.788 -1.736 0.00 0.00 0 -ATOM 81 H 1 1 -6.766 1.789 -1.513 0.00 0.00 0 -ATOM 82 O 1 1 -3.042 2.990 -1.724 0.00 0.00 0 -ATOM 83 H 1 1 -3.325 2.968 -2.709 0.00 0.00 0 -ATOM 84 H 1 1 -3.833 2.543 -1.406 0.00 0.00 0 -ATOM 85 O 1 1 -3.154 5.273 -5.199 0.00 0.00 0 -ATOM 86 H 1 1 -3.300 4.391 -4.720 0.00 0.00 0 -ATOM 87 H 1 1 -4.001 5.643 -4.955 0.00 0.00 0 -ATOM 88 O 1 1 -5.602 6.324 -4.740 0.00 0.00 0 -ATOM 89 H 1 1 -5.485 7.175 -5.092 0.00 0.00 0 -ATOM 90 H 1 1 -5.508 6.510 -3.793 0.00 0.00 0 -ATOM 91 O 1 1 -3.007 5.478 -0.769 0.00 0.00 0 -ATOM 92 H 1 1 -2.988 4.591 -1.238 0.00 0.00 0 -ATOM 93 H 1 1 -2.157 5.828 -1.047 0.00 0.00 0 -ATOM 94 O 1 1 -5.342 6.770 -2.154 0.00 0.00 0 -ATOM 95 H 1 1 -4.962 7.660 -1.922 0.00 0.00 0 -ATOM 96 H 1 1 -4.673 6.327 -1.616 0.00 0.00 0 -ATOM 97 O 1 1 -1.573 1.384 -5.386 0.00 0.00 0 -ATOM 98 H 1 1 -1.484 0.461 -5.073 0.00 0.00 0 -ATOM 99 H 1 1 -1.558 1.230 -6.327 0.00 0.00 0 -ATOM 100 O 1 1 0.859 2.457 -4.942 0.00 0.00 0 -ATOM 101 H 1 1 -0.042 2.170 -5.064 0.00 0.00 0 -ATOM 102 H 1 1 0.956 3.410 -5.130 0.00 0.00 0 -ATOM 103 O 1 1 -0.925 1.125 -1.462 0.00 0.00 0 -ATOM 104 H 1 1 -1.628 1.741 -1.682 0.00 0.00 0 -ATOM 105 H 1 1 -0.118 1.615 -1.582 0.00 0.00 0 -ATOM 106 O 1 1 1.366 2.328 -2.041 0.00 0.00 0 -ATOM 107 H 1 1 1.175 2.456 -2.933 0.00 0.00 0 -ATOM 108 H 1 1 1.455 3.284 -1.807 0.00 0.00 0 -ATOM 109 O 1 1 1.284 5.103 -5.309 0.00 0.00 0 -ATOM 110 H 1 1 0.588 5.791 -5.078 0.00 0.00 0 -ATOM 111 H 1 1 2.142 5.615 -5.030 0.00 0.00 0 -ATOM 112 O 1 1 -0.875 6.666 -4.464 0.00 0.00 0 -ATOM 113 H 1 1 -1.105 7.635 -4.796 0.00 0.00 0 -ATOM 114 H 1 1 -1.696 6.270 -4.871 0.00 0.00 0 -ATOM 115 O 1 1 1.447 4.821 -1.401 0.00 0.00 0 -ATOM 116 H 1 1 0.602 5.280 -1.515 0.00 0.00 0 -ATOM 117 H 1 1 1.405 4.828 -0.428 0.00 0.00 0 -ATOM 118 O 1 1 -0.660 6.394 -1.790 0.00 0.00 0 -ATOM 119 H 1 1 -0.780 7.335 -1.605 0.00 0.00 0 -ATOM 120 H 1 1 -0.656 6.364 -2.719 0.00 0.00 0 -ATOM 121 O 1 1 3.605 1.477 -5.389 0.00 0.00 0 -ATOM 122 H 1 1 3.479 0.506 -5.240 0.00 0.00 0 -ATOM 123 H 1 1 2.670 1.809 -5.145 0.00 0.00 0 -ATOM 124 O 1 1 5.603 2.984 -4.634 0.00 0.00 0 -ATOM 125 H 1 1 6.334 2.417 -4.961 0.00 0.00 0 -ATOM 126 H 1 1 4.833 2.480 -4.957 0.00 0.00 0 -ATOM 127 O 1 1 3.481 1.051 -1.065 0.00 0.00 0 -ATOM 128 H 1 1 2.642 1.470 -1.361 0.00 0.00 0 -ATOM 129 H 1 1 4.083 1.648 -1.529 0.00 0.00 0 -ATOM 130 O 1 1 5.265 2.517 -2.127 0.00 0.00 0 -ATOM 131 H 1 1 5.395 2.599 -3.063 0.00 0.00 0 -ATOM 132 H 1 1 5.363 3.471 -1.925 0.00 0.00 0 -ATOM 133 O 1 1 5.598 5.516 -5.495 0.00 0.00 0 -ATOM 134 H 1 1 6.504 5.729 -5.145 0.00 0.00 0 -ATOM 135 H 1 1 5.474 4.567 -5.244 0.00 0.00 0 -ATOM 136 O 1 1 3.378 6.781 -4.872 0.00 0.00 0 -ATOM 137 H 1 1 3.571 7.697 -5.192 0.00 0.00 0 -ATOM 138 H 1 1 4.263 6.421 -5.214 0.00 0.00 0 -ATOM 139 O 1 1 5.848 5.162 -1.540 0.00 0.00 0 -ATOM 140 H 1 1 6.460 5.863 -1.698 0.00 0.00 0 -ATOM 141 H 1 1 4.909 5.642 -1.686 0.00 0.00 0 -ATOM 142 O 1 1 3.519 6.275 -1.986 0.00 0.00 0 -ATOM 143 H 1 1 2.715 5.762 -1.662 0.00 0.00 0 -ATOM 144 H 1 1 3.363 6.209 -2.945 0.00 0.00 0 -ATOM 145 O 1 1 -5.644 -6.953 1.053 0.00 0.00 0 -ATOM 146 H 1 1 -6.416 -6.503 1.342 0.00 0.00 0 -ATOM 147 H 1 1 -5.809 -7.786 1.508 0.00 0.00 0 -ATOM 148 O 1 1 -3.340 -4.967 1.724 0.00 0.00 0 -ATOM 149 H 1 1 -4.049 -5.530 1.362 0.00 0.00 0 -ATOM 150 H 1 1 -2.577 -5.602 1.634 0.00 0.00 0 -ATOM 151 O 1 1 -5.373 -6.388 5.203 0.00 0.00 0 -ATOM 152 H 1 1 -5.364 -6.600 6.240 0.00 0.00 0 -ATOM 153 H 1 1 -6.211 -5.930 5.052 0.00 0.00 0 -ATOM 154 O 1 1 -3.261 -4.818 4.311 0.00 0.00 0 -ATOM 155 H 1 1 -3.330 -4.928 3.301 0.00 0.00 0 -ATOM 156 H 1 1 -4.081 -5.249 4.596 0.00 0.00 0 -ATOM 157 O 1 1 -3.633 -2.349 1.160 0.00 0.00 0 -ATOM 158 H 1 1 -3.440 -3.306 1.320 0.00 0.00 0 -ATOM 159 H 1 1 -2.947 -1.963 1.792 0.00 0.00 0 -ATOM 160 O 1 1 -5.993 -1.511 1.926 0.00 0.00 0 -ATOM 161 H 1 1 -5.210 -1.935 1.455 0.00 0.00 0 -ATOM 162 H 1 1 -5.883 -0.654 1.507 0.00 0.00 0 -ATOM 163 O 1 1 -3.466 -2.488 5.445 0.00 0.00 0 -ATOM 164 H 1 1 -3.272 -3.325 4.939 0.00 0.00 0 -ATOM 165 H 1 1 -2.589 -1.999 5.287 0.00 0.00 0 -ATOM 166 O 1 1 -5.869 -1.558 4.616 0.00 0.00 0 -ATOM 167 H 1 1 -5.778 -1.640 3.623 0.00 0.00 0 -ATOM 168 H 1 1 -5.007 -1.938 4.990 0.00 0.00 0 -ATOM 169 O 1 1 -1.277 -6.639 1.316 0.00 0.00 0 -ATOM 170 H 1 1 -0.423 -6.261 1.492 0.00 0.00 0 -ATOM 171 H 1 1 -1.183 -7.609 1.632 0.00 0.00 0 -ATOM 172 O 1 1 1.138 -5.319 1.836 0.00 0.00 0 -ATOM 173 H 1 1 1.083 -5.382 2.817 0.00 0.00 0 -ATOM 174 H 1 1 1.994 -5.894 1.744 0.00 0.00 0 -ATOM 175 O 1 1 -1.217 -6.195 5.266 0.00 0.00 0 -ATOM 176 H 1 1 -2.037 -5.770 4.994 0.00 0.00 0 -ATOM 177 H 1 1 -1.354 -7.141 5.186 0.00 0.00 0 -ATOM 178 O 1 1 1.192 -5.165 4.627 0.00 0.00 0 -ATOM 179 H 1 1 0.288 -5.511 4.916 0.00 0.00 0 -ATOM 180 H 1 1 1.055 -4.237 5.016 0.00 0.00 0 -ATOM 181 O 1 1 0.870 -2.573 1.263 0.00 0.00 0 -ATOM 182 H 1 1 0.845 -2.599 0.207 0.00 0.00 0 -ATOM 183 H 1 1 0.988 -3.592 1.468 0.00 0.00 0 -ATOM 184 O 1 1 -1.360 -1.469 2.223 0.00 0.00 0 -ATOM 185 H 1 1 -0.540 -1.970 2.039 0.00 0.00 0 -ATOM 186 H 1 1 -1.265 -0.567 1.755 0.00 0.00 0 -ATOM 187 O 1 1 0.816 -2.843 5.553 0.00 0.00 0 -ATOM 188 H 1 1 0.000 -2.252 5.256 0.00 0.00 0 -ATOM 189 H 1 1 1.482 -2.231 5.265 0.00 0.00 0 -ATOM 190 O 1 1 -0.989 -1.298 4.868 0.00 0.00 0 -ATOM 191 H 1 1 -0.955 -1.262 3.880 0.00 0.00 0 -ATOM 192 H 1 1 -1.139 -0.293 5.025 0.00 0.00 0 -ATOM 193 O 1 1 3.441 -6.893 1.447 0.00 0.00 0 -ATOM 194 H 1 1 4.313 -6.540 1.830 0.00 0.00 0 -ATOM 195 H 1 1 3.444 -7.874 1.755 0.00 0.00 0 -ATOM 196 O 1 1 5.613 -5.614 2.231 0.00 0.00 0 -ATOM 197 H 1 1 5.864 -5.583 3.156 0.00 0.00 0 -ATOM 198 H 1 1 5.493 -4.684 1.957 0.00 0.00 0 -ATOM 199 O 1 1 3.372 -6.317 5.272 0.00 0.00 0 -ATOM 200 H 1 1 2.499 -5.814 5.178 0.00 0.00 0 -ATOM 201 H 1 1 3.109 -7.203 4.944 0.00 0.00 0 -ATOM 202 O 1 1 5.764 -5.165 4.734 0.00 0.00 0 -ATOM 203 H 1 1 4.860 -5.613 4.855 0.00 0.00 0 -ATOM 204 H 1 1 5.401 -4.284 4.883 0.00 0.00 0 -ATOM 205 O 1 1 5.303 -2.939 1.315 0.00 0.00 0 -ATOM 206 H 1 1 6.029 -2.327 1.465 0.00 0.00 0 -ATOM 207 H 1 1 4.521 -2.348 1.495 0.00 0.00 0 -ATOM 208 O 1 1 3.092 -1.325 2.052 0.00 0.00 0 -ATOM 209 H 1 1 2.220 -1.771 1.751 0.00 0.00 0 -ATOM 210 H 1 1 3.020 -1.378 3.036 0.00 0.00 0 -ATOM 211 O 1 1 5.224 -2.551 5.081 0.00 0.00 0 -ATOM 212 H 1 1 5.310 -2.523 6.106 0.00 0.00 0 -ATOM 213 H 1 1 6.113 -2.264 4.917 0.00 0.00 0 -ATOM 214 O 1 1 2.916 -1.185 4.682 0.00 0.00 0 -ATOM 215 H 1 1 3.800 -1.593 4.844 0.00 0.00 0 -ATOM 216 H 1 1 3.028 -0.258 4.952 0.00 0.00 0 -ATOM 217 O 1 1 -5.540 1.134 1.304 0.00 0.00 0 -ATOM 218 H 1 1 -5.796 1.183 0.317 0.00 0.00 0 -ATOM 219 H 1 1 -6.264 1.762 1.654 0.00 0.00 0 -ATOM 220 O 1 1 -3.373 2.451 2.203 0.00 0.00 0 -ATOM 221 H 1 1 -4.153 1.969 1.852 0.00 0.00 0 -ATOM 222 H 1 1 -2.677 1.915 1.803 0.00 0.00 0 -ATOM 223 O 1 1 -5.619 1.135 5.386 0.00 0.00 0 -ATOM 224 H 1 1 -5.793 0.257 4.925 0.00 0.00 0 -ATOM 225 H 1 1 -6.496 1.512 5.220 0.00 0.00 0 -ATOM 226 O 1 1 -3.536 2.961 4.752 0.00 0.00 0 -ATOM 227 H 1 1 -3.469 2.785 3.772 0.00 0.00 0 -ATOM 228 H 1 1 -4.329 2.504 4.879 0.00 0.00 0 -ATOM 229 O 1 1 -3.403 5.149 1.779 0.00 0.00 0 -ATOM 230 H 1 1 -3.258 5.188 0.770 0.00 0.00 0 -ATOM 231 H 1 1 -3.547 4.196 2.011 0.00 0.00 0 -ATOM 232 O 1 1 -5.838 6.321 2.225 0.00 0.00 0 -ATOM 233 H 1 1 -4.979 5.867 2.042 0.00 0.00 0 -ATOM 234 H 1 1 -5.723 6.384 3.281 0.00 0.00 0 -ATOM 235 O 1 1 -3.163 5.463 5.602 0.00 0.00 0 -ATOM 236 H 1 1 -3.103 5.427 6.598 0.00 0.00 0 -ATOM 237 H 1 1 -3.233 4.501 5.389 0.00 0.00 0 -ATOM 238 O 1 1 -5.555 6.541 4.795 0.00 0.00 0 -ATOM 239 H 1 1 -5.397 7.465 4.953 0.00 0.00 0 -ATOM 240 H 1 1 -4.828 6.058 5.323 0.00 0.00 0 -ATOM 241 O 1 1 -1.173 0.861 1.175 0.00 0.00 0 -ATOM 242 H 1 1 -1.130 0.836 0.209 0.00 0.00 0 -ATOM 243 H 1 1 -0.407 1.563 1.360 0.00 0.00 0 -ATOM 244 O 1 1 0.856 2.343 1.915 0.00 0.00 0 -ATOM 245 H 1 1 0.790 2.446 2.912 0.00 0.00 0 -ATOM 246 H 1 1 1.656 1.840 1.867 0.00 0.00 0 -ATOM 247 O 1 1 -1.463 1.262 5.223 0.00 0.00 0 -ATOM 248 H 1 1 -2.220 1.870 5.236 0.00 0.00 0 -ATOM 249 H 1 1 -0.685 1.849 5.067 0.00 0.00 0 -ATOM 250 O 1 1 0.937 2.652 4.505 0.00 0.00 0 -ATOM 251 H 1 1 0.864 3.629 4.769 0.00 0.00 0 -ATOM 252 H 1 1 1.797 2.416 4.911 0.00 0.00 0 -ATOM 253 O 1 1 1.112 5.070 1.194 0.00 0.00 0 -ATOM 254 H 1 1 1.008 4.169 1.564 0.00 0.00 0 -ATOM 255 H 1 1 0.227 5.457 1.466 0.00 0.00 0 -ATOM 256 O 1 1 -1.227 6.543 2.169 0.00 0.00 0 -ATOM 257 H 1 1 -2.091 6.050 2.242 0.00 0.00 0 -ATOM 258 H 1 1 -1.133 6.689 3.138 0.00 0.00 0 -ATOM 259 O 1 1 1.170 5.039 5.362 0.00 0.00 0 -ATOM 260 H 1 1 1.322 4.987 6.313 0.00 0.00 0 -ATOM 261 H 1 1 1.977 5.560 5.143 0.00 0.00 0 -ATOM 262 O 1 1 -1.054 6.714 4.638 0.00 0.00 0 -ATOM 263 H 1 1 -1.861 6.353 5.006 0.00 0.00 0 -ATOM 264 H 1 1 -0.422 6.064 4.934 0.00 0.00 0 -ATOM 265 O 1 1 3.548 1.285 1.499 0.00 0.00 0 -ATOM 266 H 1 1 3.523 1.088 0.543 0.00 0.00 0 -ATOM 267 H 1 1 3.507 0.373 1.799 0.00 0.00 0 -ATOM 268 O 1 1 5.807 2.437 2.214 0.00 0.00 0 -ATOM 269 H 1 1 4.927 2.026 2.043 0.00 0.00 0 -ATOM 270 H 1 1 5.735 3.263 1.702 0.00 0.00 0 -ATOM 271 O 1 1 3.461 1.706 5.378 0.00 0.00 0 -ATOM 272 H 1 1 3.673 1.690 6.339 0.00 0.00 0 -ATOM 273 H 1 1 4.267 2.088 5.017 0.00 0.00 0 -ATOM 274 O 1 1 5.784 2.684 4.628 0.00 0.00 0 -ATOM 275 H 1 1 5.948 2.602 3.616 0.00 0.00 0 -ATOM 276 H 1 1 5.661 3.626 4.708 0.00 0.00 0 -ATOM 277 O 1 1 5.669 4.823 0.966 0.00 0.00 0 -ATOM 278 H 1 1 5.776 4.959 0.009 0.00 0.00 0 -ATOM 279 H 1 1 6.407 5.370 1.231 0.00 0.00 0 -ATOM 280 O 1 1 3.543 6.109 1.903 0.00 0.00 0 -ATOM 281 H 1 1 2.810 5.659 1.492 0.00 0.00 0 -ATOM 282 H 1 1 4.219 5.497 1.543 0.00 0.00 0 -ATOM 283 O 1 1 5.568 5.782 5.288 0.00 0.00 0 -ATOM 284 H 1 1 5.601 5.700 6.286 0.00 0.00 0 -ATOM 285 H 1 1 6.458 6.229 5.147 0.00 0.00 0 -ATOM 286 O 1 1 3.272 6.601 4.496 0.00 0.00 0 -ATOM 287 H 1 1 3.288 6.466 3.464 0.00 0.00 0 -ATOM 288 H 1 1 4.210 6.241 4.771 0.00 0.00 0 -END -TITLE Step: 700 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.344 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.266 -6.714 -5.574 0.00 0.00 0 -ATOM 2 H 1 1 -4.605 -6.064 -5.248 0.00 0.00 0 -ATOM 3 H 1 1 -6.089 -6.233 -5.205 0.00 0.00 0 -ATOM 4 O 1 1 -3.517 -5.047 -4.662 0.00 0.00 0 -ATOM 5 H 1 1 -3.445 -4.825 -3.659 0.00 0.00 0 -ATOM 6 H 1 1 -3.421 -4.116 -4.896 0.00 0.00 0 -ATOM 7 O 1 1 -5.139 -6.282 -1.323 0.00 0.00 0 -ATOM 8 H 1 1 -6.040 -5.981 -1.514 0.00 0.00 0 -ATOM 9 H 1 1 -5.385 -6.581 -0.338 0.00 0.00 0 -ATOM 10 O 1 1 -3.090 -4.930 -2.101 0.00 0.00 0 -ATOM 11 H 1 1 -3.938 -5.477 -1.776 0.00 0.00 0 -ATOM 12 H 1 1 -3.303 -4.017 -1.827 0.00 0.00 0 -ATOM 13 O 1 1 -3.607 -2.351 -5.345 0.00 0.00 0 -ATOM 14 H 1 1 -2.719 -1.993 -5.140 0.00 0.00 0 -ATOM 15 H 1 1 -3.644 -2.512 -6.342 0.00 0.00 0 -ATOM 16 O 1 1 -5.886 -1.085 -4.669 0.00 0.00 0 -ATOM 17 H 1 1 -5.027 -1.552 -4.896 0.00 0.00 0 -ATOM 18 H 1 1 -5.769 -1.022 -3.711 0.00 0.00 0 -ATOM 19 O 1 1 -3.648 -2.427 -1.352 0.00 0.00 0 -ATOM 20 H 1 1 -2.758 -2.056 -1.528 0.00 0.00 0 -ATOM 21 H 1 1 -3.653 -2.350 -0.338 0.00 0.00 0 -ATOM 22 O 1 1 -5.771 -0.945 -2.051 0.00 0.00 0 -ATOM 23 H 1 1 -4.929 -1.483 -1.795 0.00 0.00 0 -ATOM 24 H 1 1 -6.466 -1.515 -1.633 0.00 0.00 0 -ATOM 25 O 1 1 -1.330 -6.571 -5.523 0.00 0.00 0 -ATOM 26 H 1 1 -2.217 -6.186 -5.288 0.00 0.00 0 -ATOM 27 H 1 1 -1.214 -6.259 -6.469 0.00 0.00 0 -ATOM 28 O 1 1 1.033 -5.392 -4.664 0.00 0.00 0 -ATOM 29 H 1 1 0.199 -5.807 -4.816 0.00 0.00 0 -ATOM 30 H 1 1 1.170 -5.292 -3.717 0.00 0.00 0 -ATOM 31 O 1 1 -1.092 -6.717 -1.305 0.00 0.00 0 -ATOM 32 H 1 1 -1.822 -6.074 -1.538 0.00 0.00 0 -ATOM 33 H 1 1 -1.175 -6.680 -0.274 0.00 0.00 0 -ATOM 34 O 1 1 1.358 -5.302 -2.070 0.00 0.00 0 -ATOM 35 H 1 1 0.668 -5.904 -1.666 0.00 0.00 0 -ATOM 36 H 1 1 2.186 -5.729 -1.743 0.00 0.00 0 -ATOM 37 O 1 1 1.024 -2.538 -5.273 0.00 0.00 0 -ATOM 38 H 1 1 0.959 -3.498 -5.135 0.00 0.00 0 -ATOM 39 H 1 1 0.818 -2.641 -6.222 0.00 0.00 0 -ATOM 40 O 1 1 -1.377 -1.098 -4.523 0.00 0.00 0 -ATOM 41 H 1 1 -0.543 -1.472 -4.732 0.00 0.00 0 -ATOM 42 H 1 1 -1.420 -1.212 -3.536 0.00 0.00 0 -ATOM 43 O 1 1 1.335 -2.754 -1.278 0.00 0.00 0 -ATOM 44 H 1 1 1.344 -3.649 -1.737 0.00 0.00 0 -ATOM 45 H 1 1 2.191 -2.382 -1.644 0.00 0.00 0 -ATOM 46 O 1 1 -1.046 -1.584 -1.812 0.00 0.00 0 -ATOM 47 H 1 1 -0.145 -2.028 -1.678 0.00 0.00 0 -ATOM 48 H 1 1 -0.913 -0.656 -1.524 0.00 0.00 0 -ATOM 49 O 1 1 3.518 -6.154 -5.505 0.00 0.00 0 -ATOM 50 H 1 1 2.590 -5.973 -5.272 0.00 0.00 0 -ATOM 51 H 1 1 3.449 -6.197 -6.545 0.00 0.00 0 -ATOM 52 O 1 1 6.047 -5.320 -4.698 0.00 0.00 0 -ATOM 53 H 1 1 5.097 -5.637 -4.976 0.00 0.00 0 -ATOM 54 H 1 1 5.985 -4.501 -5.266 0.00 0.00 0 -ATOM 55 O 1 1 3.330 -6.642 -1.211 0.00 0.00 0 -ATOM 56 H 1 1 3.307 -7.516 -1.510 0.00 0.00 0 -ATOM 57 H 1 1 3.309 -6.819 -0.216 0.00 0.00 0 -ATOM 58 O 1 1 5.916 -5.468 -1.975 0.00 0.00 0 -ATOM 59 H 1 1 5.809 -5.393 -2.945 0.00 0.00 0 -ATOM 60 H 1 1 5.090 -5.954 -1.711 0.00 0.00 0 -ATOM 61 O 1 1 5.616 -2.286 -5.699 0.00 0.00 0 -ATOM 62 H 1 1 6.352 -1.765 -5.338 0.00 0.00 0 -ATOM 63 H 1 1 4.922 -1.867 -5.265 0.00 0.00 0 -ATOM 64 O 1 1 3.378 -1.221 -4.712 0.00 0.00 0 -ATOM 65 H 1 1 2.499 -1.699 -4.985 0.00 0.00 0 -ATOM 66 H 1 1 3.574 -1.361 -3.782 0.00 0.00 0 -ATOM 67 O 1 1 6.175 -2.807 -1.123 0.00 0.00 0 -ATOM 68 H 1 1 6.240 -3.699 -1.392 0.00 0.00 0 -ATOM 69 H 1 1 5.867 -2.907 -0.229 0.00 0.00 0 -ATOM 70 O 1 1 3.717 -1.637 -1.987 0.00 0.00 0 -ATOM 71 H 1 1 4.500 -1.978 -1.681 0.00 0.00 0 -ATOM 72 H 1 1 3.766 -0.752 -1.599 0.00 0.00 0 -ATOM 73 O 1 1 -5.787 1.557 -5.417 0.00 0.00 0 -ATOM 74 H 1 1 -5.737 0.621 -5.181 0.00 0.00 0 -ATOM 75 H 1 1 -5.663 1.498 -6.447 0.00 0.00 0 -ATOM 76 O 1 1 -3.555 2.788 -4.344 0.00 0.00 0 -ATOM 77 H 1 1 -4.290 2.441 -4.911 0.00 0.00 0 -ATOM 78 H 1 1 -2.803 2.157 -4.620 0.00 0.00 0 -ATOM 79 O 1 1 -5.961 1.516 -1.126 0.00 0.00 0 -ATOM 80 H 1 1 -5.832 0.756 -1.737 0.00 0.00 0 -ATOM 81 H 1 1 -6.786 1.839 -1.515 0.00 0.00 0 -ATOM 82 O 1 1 -3.053 2.991 -1.736 0.00 0.00 0 -ATOM 83 H 1 1 -3.274 3.049 -2.677 0.00 0.00 0 -ATOM 84 H 1 1 -3.832 2.560 -1.310 0.00 0.00 0 -ATOM 85 O 1 1 -3.161 5.273 -5.191 0.00 0.00 0 -ATOM 86 H 1 1 -3.261 4.381 -4.732 0.00 0.00 0 -ATOM 87 H 1 1 -3.984 5.643 -4.909 0.00 0.00 0 -ATOM 88 O 1 1 -5.612 6.312 -4.753 0.00 0.00 0 -ATOM 89 H 1 1 -5.500 7.258 -4.998 0.00 0.00 0 -ATOM 90 H 1 1 -5.464 6.478 -3.834 0.00 0.00 0 -ATOM 91 O 1 1 -3.014 5.474 -0.776 0.00 0.00 0 -ATOM 92 H 1 1 -3.006 4.584 -1.242 0.00 0.00 0 -ATOM 93 H 1 1 -2.116 5.866 -1.039 0.00 0.00 0 -ATOM 94 O 1 1 -5.355 6.762 -2.141 0.00 0.00 0 -ATOM 95 H 1 1 -4.990 7.664 -1.919 0.00 0.00 0 -ATOM 96 H 1 1 -4.658 6.285 -1.587 0.00 0.00 0 -ATOM 97 O 1 1 -1.574 1.391 -5.367 0.00 0.00 0 -ATOM 98 H 1 1 -1.452 0.443 -5.009 0.00 0.00 0 -ATOM 99 H 1 1 -1.525 1.167 -6.338 0.00 0.00 0 -ATOM 100 O 1 1 0.857 2.462 -4.932 0.00 0.00 0 -ATOM 101 H 1 1 -0.075 2.205 -5.063 0.00 0.00 0 -ATOM 102 H 1 1 0.928 3.446 -5.186 0.00 0.00 0 -ATOM 103 O 1 1 -0.939 1.134 -1.456 0.00 0.00 0 -ATOM 104 H 1 1 -1.694 1.757 -1.707 0.00 0.00 0 -ATOM 105 H 1 1 -0.117 1.650 -1.597 0.00 0.00 0 -ATOM 106 O 1 1 1.366 2.324 -2.045 0.00 0.00 0 -ATOM 107 H 1 1 1.212 2.426 -3.005 0.00 0.00 0 -ATOM 108 H 1 1 1.487 3.264 -1.767 0.00 0.00 0 -ATOM 109 O 1 1 1.280 5.115 -5.316 0.00 0.00 0 -ATOM 110 H 1 1 0.624 5.718 -5.050 0.00 0.00 0 -ATOM 111 H 1 1 2.140 5.603 -5.014 0.00 0.00 0 -ATOM 112 O 1 1 -0.888 6.668 -4.471 0.00 0.00 0 -ATOM 113 H 1 1 -1.106 7.590 -4.761 0.00 0.00 0 -ATOM 114 H 1 1 -1.664 6.293 -4.842 0.00 0.00 0 -ATOM 115 O 1 1 1.450 4.823 -1.405 0.00 0.00 0 -ATOM 116 H 1 1 0.582 5.255 -1.540 0.00 0.00 0 -ATOM 117 H 1 1 1.409 4.859 -0.456 0.00 0.00 0 -ATOM 118 O 1 1 -0.643 6.400 -1.806 0.00 0.00 0 -ATOM 119 H 1 1 -0.785 7.406 -1.636 0.00 0.00 0 -ATOM 120 H 1 1 -0.690 6.410 -2.781 0.00 0.00 0 -ATOM 121 O 1 1 3.603 1.469 -5.380 0.00 0.00 0 -ATOM 122 H 1 1 3.576 0.465 -5.164 0.00 0.00 0 -ATOM 123 H 1 1 2.691 1.825 -5.162 0.00 0.00 0 -ATOM 124 O 1 1 5.596 2.985 -4.626 0.00 0.00 0 -ATOM 125 H 1 1 6.309 2.384 -4.936 0.00 0.00 0 -ATOM 126 H 1 1 4.854 2.446 -4.962 0.00 0.00 0 -ATOM 127 O 1 1 3.472 1.057 -1.054 0.00 0.00 0 -ATOM 128 H 1 1 2.609 1.395 -1.402 0.00 0.00 0 -ATOM 129 H 1 1 4.139 1.684 -1.570 0.00 0.00 0 -ATOM 130 O 1 1 5.277 2.493 -2.130 0.00 0.00 0 -ATOM 131 H 1 1 5.436 2.573 -3.110 0.00 0.00 0 -ATOM 132 H 1 1 5.407 3.446 -1.906 0.00 0.00 0 -ATOM 133 O 1 1 5.610 5.508 -5.483 0.00 0.00 0 -ATOM 134 H 1 1 6.439 5.780 -5.074 0.00 0.00 0 -ATOM 135 H 1 1 5.513 4.580 -5.230 0.00 0.00 0 -ATOM 136 O 1 1 3.401 6.783 -4.853 0.00 0.00 0 -ATOM 137 H 1 1 3.535 7.714 -5.185 0.00 0.00 0 -ATOM 138 H 1 1 4.224 6.416 -5.175 0.00 0.00 0 -ATOM 139 O 1 1 5.835 5.151 -1.527 0.00 0.00 0 -ATOM 140 H 1 1 6.441 5.889 -1.669 0.00 0.00 0 -ATOM 141 H 1 1 4.982 5.653 -1.721 0.00 0.00 0 -ATOM 142 O 1 1 3.521 6.273 -1.994 0.00 0.00 0 -ATOM 143 H 1 1 2.727 5.746 -1.608 0.00 0.00 0 -ATOM 144 H 1 1 3.393 6.245 -2.963 0.00 0.00 0 -ATOM 145 O 1 1 -5.633 -6.941 1.058 0.00 0.00 0 -ATOM 146 H 1 1 -6.434 -6.449 1.338 0.00 0.00 0 -ATOM 147 H 1 1 -5.827 -7.772 1.547 0.00 0.00 0 -ATOM 148 O 1 1 -3.338 -4.968 1.708 0.00 0.00 0 -ATOM 149 H 1 1 -4.088 -5.529 1.357 0.00 0.00 0 -ATOM 150 H 1 1 -2.656 -5.654 1.604 0.00 0.00 0 -ATOM 151 O 1 1 -5.353 -6.395 5.203 0.00 0.00 0 -ATOM 152 H 1 1 -5.345 -6.551 6.170 0.00 0.00 0 -ATOM 153 H 1 1 -6.217 -5.942 5.123 0.00 0.00 0 -ATOM 154 O 1 1 -3.249 -4.834 4.307 0.00 0.00 0 -ATOM 155 H 1 1 -3.354 -4.858 3.339 0.00 0.00 0 -ATOM 156 H 1 1 -4.086 -5.227 4.553 0.00 0.00 0 -ATOM 157 O 1 1 -3.627 -2.328 1.159 0.00 0.00 0 -ATOM 158 H 1 1 -3.419 -3.269 1.358 0.00 0.00 0 -ATOM 159 H 1 1 -2.998 -1.909 1.769 0.00 0.00 0 -ATOM 160 O 1 1 -5.985 -1.507 1.910 0.00 0.00 0 -ATOM 161 H 1 1 -5.295 -1.908 1.432 0.00 0.00 0 -ATOM 162 H 1 1 -5.840 -0.651 1.547 0.00 0.00 0 -ATOM 163 O 1 1 -3.462 -2.466 5.436 0.00 0.00 0 -ATOM 164 H 1 1 -3.274 -3.368 4.954 0.00 0.00 0 -ATOM 165 H 1 1 -2.590 -2.035 5.353 0.00 0.00 0 -ATOM 166 O 1 1 -5.874 -1.550 4.623 0.00 0.00 0 -ATOM 167 H 1 1 -5.744 -1.634 3.659 0.00 0.00 0 -ATOM 168 H 1 1 -4.999 -1.929 5.015 0.00 0.00 0 -ATOM 169 O 1 1 -1.268 -6.625 1.300 0.00 0.00 0 -ATOM 170 H 1 1 -0.373 -6.257 1.499 0.00 0.00 0 -ATOM 171 H 1 1 -1.192 -7.569 1.613 0.00 0.00 0 -ATOM 172 O 1 1 1.151 -5.315 1.821 0.00 0.00 0 -ATOM 173 H 1 1 1.057 -5.361 2.800 0.00 0.00 0 -ATOM 174 H 1 1 2.007 -5.871 1.747 0.00 0.00 0 -ATOM 175 O 1 1 -1.214 -6.194 5.266 0.00 0.00 0 -ATOM 176 H 1 1 -2.057 -5.801 4.958 0.00 0.00 0 -ATOM 177 H 1 1 -1.332 -7.198 5.186 0.00 0.00 0 -ATOM 178 O 1 1 1.184 -5.171 4.611 0.00 0.00 0 -ATOM 179 H 1 1 0.310 -5.466 4.897 0.00 0.00 0 -ATOM 180 H 1 1 1.044 -4.264 5.021 0.00 0.00 0 -ATOM 181 O 1 1 0.873 -2.574 1.259 0.00 0.00 0 -ATOM 182 H 1 1 0.868 -2.678 0.228 0.00 0.00 0 -ATOM 183 H 1 1 0.919 -3.477 1.457 0.00 0.00 0 -ATOM 184 O 1 1 -1.362 -1.466 2.217 0.00 0.00 0 -ATOM 185 H 1 1 -0.579 -1.963 2.062 0.00 0.00 0 -ATOM 186 H 1 1 -1.242 -0.536 1.833 0.00 0.00 0 -ATOM 187 O 1 1 0.824 -2.847 5.559 0.00 0.00 0 -ATOM 188 H 1 1 -0.054 -2.339 5.259 0.00 0.00 0 -ATOM 189 H 1 1 1.507 -2.183 5.237 0.00 0.00 0 -ATOM 190 O 1 1 -1.000 -1.317 4.854 0.00 0.00 0 -ATOM 191 H 1 1 -1.029 -1.304 3.821 0.00 0.00 0 -ATOM 192 H 1 1 -1.124 -0.306 5.027 0.00 0.00 0 -ATOM 193 O 1 1 3.433 -6.900 1.437 0.00 0.00 0 -ATOM 194 H 1 1 4.333 -6.594 1.845 0.00 0.00 0 -ATOM 195 H 1 1 3.467 -7.820 1.759 0.00 0.00 0 -ATOM 196 O 1 1 5.615 -5.615 2.228 0.00 0.00 0 -ATOM 197 H 1 1 5.840 -5.583 3.187 0.00 0.00 0 -ATOM 198 H 1 1 5.503 -4.668 1.980 0.00 0.00 0 -ATOM 199 O 1 1 3.375 -6.301 5.259 0.00 0.00 0 -ATOM 200 H 1 1 2.538 -5.854 5.120 0.00 0.00 0 -ATOM 201 H 1 1 3.075 -7.195 4.913 0.00 0.00 0 -ATOM 202 O 1 1 5.753 -5.185 4.741 0.00 0.00 0 -ATOM 203 H 1 1 4.927 -5.651 4.906 0.00 0.00 0 -ATOM 204 H 1 1 5.364 -4.291 4.907 0.00 0.00 0 -ATOM 205 O 1 1 5.285 -2.942 1.314 0.00 0.00 0 -ATOM 206 H 1 1 6.056 -2.336 1.530 0.00 0.00 0 -ATOM 207 H 1 1 4.517 -2.325 1.389 0.00 0.00 0 -ATOM 208 O 1 1 3.091 -1.339 2.040 0.00 0.00 0 -ATOM 209 H 1 1 2.245 -1.756 1.746 0.00 0.00 0 -ATOM 210 H 1 1 2.997 -1.357 3.062 0.00 0.00 0 -ATOM 211 O 1 1 5.221 -2.551 5.079 0.00 0.00 0 -ATOM 212 H 1 1 5.317 -2.508 6.152 0.00 0.00 0 -ATOM 213 H 1 1 6.177 -2.288 4.921 0.00 0.00 0 -ATOM 214 O 1 1 2.920 -1.180 4.671 0.00 0.00 0 -ATOM 215 H 1 1 3.774 -1.586 4.841 0.00 0.00 0 -ATOM 216 H 1 1 3.086 -0.249 4.959 0.00 0.00 0 -ATOM 217 O 1 1 -5.547 1.131 1.317 0.00 0.00 0 -ATOM 218 H 1 1 -5.760 1.174 0.357 0.00 0.00 0 -ATOM 219 H 1 1 -6.229 1.737 1.601 0.00 0.00 0 -ATOM 220 O 1 1 -3.374 2.455 2.213 0.00 0.00 0 -ATOM 221 H 1 1 -4.154 1.978 1.852 0.00 0.00 0 -ATOM 222 H 1 1 -2.661 1.919 1.762 0.00 0.00 0 -ATOM 223 O 1 1 -5.621 1.137 5.385 0.00 0.00 0 -ATOM 224 H 1 1 -5.769 0.256 4.942 0.00 0.00 0 -ATOM 225 H 1 1 -6.470 1.553 5.199 0.00 0.00 0 -ATOM 226 O 1 1 -3.545 2.963 4.754 0.00 0.00 0 -ATOM 227 H 1 1 -3.447 2.780 3.725 0.00 0.00 0 -ATOM 228 H 1 1 -4.332 2.444 4.879 0.00 0.00 0 -ATOM 229 O 1 1 -3.398 5.155 1.786 0.00 0.00 0 -ATOM 230 H 1 1 -3.225 5.189 0.845 0.00 0.00 0 -ATOM 231 H 1 1 -3.512 4.209 2.005 0.00 0.00 0 -ATOM 232 O 1 1 -5.846 6.313 2.223 0.00 0.00 0 -ATOM 233 H 1 1 -5.014 5.821 2.073 0.00 0.00 0 -ATOM 234 H 1 1 -5.738 6.357 3.185 0.00 0.00 0 -ATOM 235 O 1 1 -3.164 5.466 5.599 0.00 0.00 0 -ATOM 236 H 1 1 -3.141 5.427 6.585 0.00 0.00 0 -ATOM 237 H 1 1 -3.214 4.534 5.339 0.00 0.00 0 -ATOM 238 O 1 1 -5.540 6.540 4.790 0.00 0.00 0 -ATOM 239 H 1 1 -5.451 7.543 4.995 0.00 0.00 0 -ATOM 240 H 1 1 -4.824 6.167 5.267 0.00 0.00 0 -ATOM 241 O 1 1 -1.185 0.861 1.190 0.00 0.00 0 -ATOM 242 H 1 1 -1.159 0.807 0.187 0.00 0.00 0 -ATOM 243 H 1 1 -0.379 1.595 1.320 0.00 0.00 0 -ATOM 244 O 1 1 0.850 2.342 1.909 0.00 0.00 0 -ATOM 245 H 1 1 0.814 2.341 2.828 0.00 0.00 0 -ATOM 246 H 1 1 1.739 1.821 1.876 0.00 0.00 0 -ATOM 247 O 1 1 -1.457 1.269 5.226 0.00 0.00 0 -ATOM 248 H 1 1 -2.178 1.916 5.241 0.00 0.00 0 -ATOM 249 H 1 1 -0.666 1.845 5.067 0.00 0.00 0 -ATOM 250 O 1 1 0.929 2.635 4.511 0.00 0.00 0 -ATOM 251 H 1 1 0.900 3.584 4.744 0.00 0.00 0 -ATOM 252 H 1 1 1.809 2.409 4.921 0.00 0.00 0 -ATOM 253 O 1 1 1.113 5.064 1.204 0.00 0.00 0 -ATOM 254 H 1 1 1.027 4.173 1.566 0.00 0.00 0 -ATOM 255 H 1 1 0.267 5.490 1.517 0.00 0.00 0 -ATOM 256 O 1 1 -1.238 6.550 2.180 0.00 0.00 0 -ATOM 257 H 1 1 -2.088 6.036 2.269 0.00 0.00 0 -ATOM 258 H 1 1 -1.095 6.607 3.119 0.00 0.00 0 -ATOM 259 O 1 1 1.175 5.041 5.344 0.00 0.00 0 -ATOM 260 H 1 1 1.270 5.023 6.300 0.00 0.00 0 -ATOM 261 H 1 1 1.961 5.630 5.083 0.00 0.00 0 -ATOM 262 O 1 1 -1.069 6.723 4.630 0.00 0.00 0 -ATOM 263 H 1 1 -1.885 6.374 5.007 0.00 0.00 0 -ATOM 264 H 1 1 -0.464 5.934 4.907 0.00 0.00 0 -ATOM 265 O 1 1 3.552 1.273 1.494 0.00 0.00 0 -ATOM 266 H 1 1 3.554 1.133 0.536 0.00 0.00 0 -ATOM 267 H 1 1 3.511 0.355 1.766 0.00 0.00 0 -ATOM 268 O 1 1 5.816 2.438 2.213 0.00 0.00 0 -ATOM 269 H 1 1 4.937 2.016 2.033 0.00 0.00 0 -ATOM 270 H 1 1 5.660 3.262 1.638 0.00 0.00 0 -ATOM 271 O 1 1 3.443 1.720 5.375 0.00 0.00 0 -ATOM 272 H 1 1 3.655 1.686 6.376 0.00 0.00 0 -ATOM 273 H 1 1 4.296 2.192 4.989 0.00 0.00 0 -ATOM 274 O 1 1 5.774 2.676 4.620 0.00 0.00 0 -ATOM 275 H 1 1 5.931 2.600 3.588 0.00 0.00 0 -ATOM 276 H 1 1 5.703 3.633 4.726 0.00 0.00 0 -ATOM 277 O 1 1 5.671 4.834 0.954 0.00 0.00 0 -ATOM 278 H 1 1 5.769 4.898 -0.040 0.00 0.00 0 -ATOM 279 H 1 1 6.419 5.385 1.276 0.00 0.00 0 -ATOM 280 O 1 1 3.551 6.105 1.904 0.00 0.00 0 -ATOM 281 H 1 1 2.762 5.662 1.527 0.00 0.00 0 -ATOM 282 H 1 1 4.268 5.492 1.484 0.00 0.00 0 -ATOM 283 O 1 1 5.552 5.770 5.287 0.00 0.00 0 -ATOM 284 H 1 1 5.640 5.677 6.317 0.00 0.00 0 -ATOM 285 H 1 1 6.421 6.206 5.123 0.00 0.00 0 -ATOM 286 O 1 1 3.257 6.598 4.506 0.00 0.00 0 -ATOM 287 H 1 1 3.321 6.415 3.485 0.00 0.00 0 -ATOM 288 H 1 1 4.200 6.215 4.773 0.00 0.00 0 -END -TITLE Step: 710 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.335 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.283 -6.719 -5.574 0.00 0.00 0 -ATOM 2 H 1 1 -4.616 -6.022 -5.277 0.00 0.00 0 -ATOM 3 H 1 1 -6.074 -6.281 -5.237 0.00 0.00 0 -ATOM 4 O 1 1 -3.527 -5.044 -4.656 0.00 0.00 0 -ATOM 5 H 1 1 -3.350 -4.772 -3.729 0.00 0.00 0 -ATOM 6 H 1 1 -3.481 -4.108 -4.897 0.00 0.00 0 -ATOM 7 O 1 1 -5.154 -6.289 -1.307 0.00 0.00 0 -ATOM 8 H 1 1 -6.058 -5.998 -1.484 0.00 0.00 0 -ATOM 9 H 1 1 -5.373 -6.552 -0.375 0.00 0.00 0 -ATOM 10 O 1 1 -3.102 -4.941 -2.087 0.00 0.00 0 -ATOM 11 H 1 1 -3.934 -5.478 -1.732 0.00 0.00 0 -ATOM 12 H 1 1 -3.382 -4.006 -1.860 0.00 0.00 0 -ATOM 13 O 1 1 -3.612 -2.359 -5.356 0.00 0.00 0 -ATOM 14 H 1 1 -2.751 -2.023 -5.150 0.00 0.00 0 -ATOM 15 H 1 1 -3.632 -2.448 -6.324 0.00 0.00 0 -ATOM 16 O 1 1 -5.879 -1.078 -4.675 0.00 0.00 0 -ATOM 17 H 1 1 -5.075 -1.503 -4.845 0.00 0.00 0 -ATOM 18 H 1 1 -5.794 -0.961 -3.670 0.00 0.00 0 -ATOM 19 O 1 1 -3.647 -2.431 -1.361 0.00 0.00 0 -ATOM 20 H 1 1 -2.771 -2.054 -1.504 0.00 0.00 0 -ATOM 21 H 1 1 -3.655 -2.353 -0.343 0.00 0.00 0 -ATOM 22 O 1 1 -5.775 -0.947 -2.037 0.00 0.00 0 -ATOM 23 H 1 1 -4.949 -1.442 -1.724 0.00 0.00 0 -ATOM 24 H 1 1 -6.504 -1.532 -1.626 0.00 0.00 0 -ATOM 25 O 1 1 -1.327 -6.568 -5.521 0.00 0.00 0 -ATOM 26 H 1 1 -2.153 -6.154 -5.294 0.00 0.00 0 -ATOM 27 H 1 1 -1.184 -6.237 -6.442 0.00 0.00 0 -ATOM 28 O 1 1 1.043 -5.382 -4.659 0.00 0.00 0 -ATOM 29 H 1 1 0.208 -5.824 -4.775 0.00 0.00 0 -ATOM 30 H 1 1 1.211 -5.304 -3.716 0.00 0.00 0 -ATOM 31 O 1 1 -1.081 -6.711 -1.333 0.00 0.00 0 -ATOM 32 H 1 1 -1.828 -6.041 -1.560 0.00 0.00 0 -ATOM 33 H 1 1 -1.168 -6.676 -0.286 0.00 0.00 0 -ATOM 34 O 1 1 1.359 -5.300 -2.079 0.00 0.00 0 -ATOM 35 H 1 1 0.694 -5.858 -1.658 0.00 0.00 0 -ATOM 36 H 1 1 2.257 -5.714 -1.727 0.00 0.00 0 -ATOM 37 O 1 1 1.029 -2.546 -5.262 0.00 0.00 0 -ATOM 38 H 1 1 0.986 -3.474 -5.079 0.00 0.00 0 -ATOM 39 H 1 1 0.833 -2.671 -6.252 0.00 0.00 0 -ATOM 40 O 1 1 -1.390 -1.104 -4.515 0.00 0.00 0 -ATOM 41 H 1 1 -0.481 -1.494 -4.676 0.00 0.00 0 -ATOM 42 H 1 1 -1.430 -1.199 -3.608 0.00 0.00 0 -ATOM 43 O 1 1 1.339 -2.757 -1.278 0.00 0.00 0 -ATOM 44 H 1 1 1.387 -3.703 -1.709 0.00 0.00 0 -ATOM 45 H 1 1 2.241 -2.443 -1.591 0.00 0.00 0 -ATOM 46 O 1 1 -1.042 -1.583 -1.814 0.00 0.00 0 -ATOM 47 H 1 1 -0.163 -2.012 -1.721 0.00 0.00 0 -ATOM 48 H 1 1 -0.937 -0.646 -1.549 0.00 0.00 0 -ATOM 49 O 1 1 3.529 -6.155 -5.512 0.00 0.00 0 -ATOM 50 H 1 1 2.585 -5.992 -5.238 0.00 0.00 0 -ATOM 51 H 1 1 3.459 -6.171 -6.539 0.00 0.00 0 -ATOM 52 O 1 1 6.058 -5.314 -4.694 0.00 0.00 0 -ATOM 53 H 1 1 5.161 -5.641 -4.922 0.00 0.00 0 -ATOM 54 H 1 1 6.004 -4.497 -5.139 0.00 0.00 0 -ATOM 55 O 1 1 3.334 -6.644 -1.210 0.00 0.00 0 -ATOM 56 H 1 1 3.285 -7.530 -1.534 0.00 0.00 0 -ATOM 57 H 1 1 3.299 -6.800 -0.270 0.00 0.00 0 -ATOM 58 O 1 1 5.935 -5.480 -1.977 0.00 0.00 0 -ATOM 59 H 1 1 5.837 -5.366 -2.923 0.00 0.00 0 -ATOM 60 H 1 1 5.142 -5.931 -1.718 0.00 0.00 0 -ATOM 61 O 1 1 5.625 -2.283 -5.703 0.00 0.00 0 -ATOM 62 H 1 1 6.378 -1.790 -5.300 0.00 0.00 0 -ATOM 63 H 1 1 4.834 -1.819 -5.291 0.00 0.00 0 -ATOM 64 O 1 1 3.372 -1.215 -4.708 0.00 0.00 0 -ATOM 65 H 1 1 2.498 -1.650 -4.895 0.00 0.00 0 -ATOM 66 H 1 1 3.564 -1.439 -3.733 0.00 0.00 0 -ATOM 67 O 1 1 6.185 -2.817 -1.113 0.00 0.00 0 -ATOM 68 H 1 1 6.216 -3.748 -1.356 0.00 0.00 0 -ATOM 69 H 1 1 5.795 -2.895 -0.258 0.00 0.00 0 -ATOM 70 O 1 1 3.693 -1.610 -2.009 0.00 0.00 0 -ATOM 71 H 1 1 4.521 -2.045 -1.640 0.00 0.00 0 -ATOM 72 H 1 1 3.767 -0.700 -1.578 0.00 0.00 0 -ATOM 73 O 1 1 -5.790 1.563 -5.419 0.00 0.00 0 -ATOM 74 H 1 1 -5.717 0.588 -5.156 0.00 0.00 0 -ATOM 75 H 1 1 -5.650 1.466 -6.364 0.00 0.00 0 -ATOM 76 O 1 1 -3.537 2.800 -4.346 0.00 0.00 0 -ATOM 77 H 1 1 -4.186 2.358 -4.862 0.00 0.00 0 -ATOM 78 H 1 1 -2.738 2.177 -4.614 0.00 0.00 0 -ATOM 79 O 1 1 -5.957 1.512 -1.126 0.00 0.00 0 -ATOM 80 H 1 1 -5.802 0.707 -1.714 0.00 0.00 0 -ATOM 81 H 1 1 -6.842 1.914 -1.513 0.00 0.00 0 -ATOM 82 O 1 1 -3.062 2.992 -1.744 0.00 0.00 0 -ATOM 83 H 1 1 -3.260 3.114 -2.685 0.00 0.00 0 -ATOM 84 H 1 1 -3.808 2.606 -1.270 0.00 0.00 0 -ATOM 85 O 1 1 -3.160 5.270 -5.182 0.00 0.00 0 -ATOM 86 H 1 1 -3.212 4.387 -4.778 0.00 0.00 0 -ATOM 87 H 1 1 -4.044 5.661 -4.872 0.00 0.00 0 -ATOM 88 O 1 1 -5.621 6.303 -4.768 0.00 0.00 0 -ATOM 89 H 1 1 -5.520 7.325 -4.946 0.00 0.00 0 -ATOM 90 H 1 1 -5.436 6.446 -3.776 0.00 0.00 0 -ATOM 91 O 1 1 -3.017 5.470 -0.787 0.00 0.00 0 -ATOM 92 H 1 1 -3.009 4.604 -1.221 0.00 0.00 0 -ATOM 93 H 1 1 -2.118 5.864 -1.036 0.00 0.00 0 -ATOM 94 O 1 1 -5.362 6.758 -2.125 0.00 0.00 0 -ATOM 95 H 1 1 -5.073 7.661 -1.935 0.00 0.00 0 -ATOM 96 H 1 1 -4.693 6.265 -1.597 0.00 0.00 0 -ATOM 97 O 1 1 -1.575 1.391 -5.353 0.00 0.00 0 -ATOM 98 H 1 1 -1.434 0.456 -4.961 0.00 0.00 0 -ATOM 99 H 1 1 -1.487 1.117 -6.316 0.00 0.00 0 -ATOM 100 O 1 1 0.857 2.469 -4.927 0.00 0.00 0 -ATOM 101 H 1 1 -0.116 2.241 -5.083 0.00 0.00 0 -ATOM 102 H 1 1 0.883 3.427 -5.223 0.00 0.00 0 -ATOM 103 O 1 1 -0.959 1.141 -1.451 0.00 0.00 0 -ATOM 104 H 1 1 -1.698 1.749 -1.721 0.00 0.00 0 -ATOM 105 H 1 1 -0.112 1.695 -1.624 0.00 0.00 0 -ATOM 106 O 1 1 1.367 2.318 -2.049 0.00 0.00 0 -ATOM 107 H 1 1 1.265 2.406 -3.073 0.00 0.00 0 -ATOM 108 H 1 1 1.503 3.263 -1.752 0.00 0.00 0 -ATOM 109 O 1 1 1.285 5.126 -5.325 0.00 0.00 0 -ATOM 110 H 1 1 0.588 5.718 -4.984 0.00 0.00 0 -ATOM 111 H 1 1 2.061 5.583 -5.033 0.00 0.00 0 -ATOM 112 O 1 1 -0.899 6.673 -4.479 0.00 0.00 0 -ATOM 113 H 1 1 -1.069 7.548 -4.736 0.00 0.00 0 -ATOM 114 H 1 1 -1.690 6.255 -4.839 0.00 0.00 0 -ATOM 115 O 1 1 1.454 4.824 -1.411 0.00 0.00 0 -ATOM 116 H 1 1 0.563 5.265 -1.591 0.00 0.00 0 -ATOM 117 H 1 1 1.400 4.904 -0.403 0.00 0.00 0 -ATOM 118 O 1 1 -0.629 6.406 -1.821 0.00 0.00 0 -ATOM 119 H 1 1 -0.775 7.439 -1.672 0.00 0.00 0 -ATOM 120 H 1 1 -0.723 6.464 -2.875 0.00 0.00 0 -ATOM 121 O 1 1 3.600 1.459 -5.372 0.00 0.00 0 -ATOM 122 H 1 1 3.635 0.496 -5.095 0.00 0.00 0 -ATOM 123 H 1 1 2.732 1.788 -5.185 0.00 0.00 0 -ATOM 124 O 1 1 5.590 2.985 -4.622 0.00 0.00 0 -ATOM 125 H 1 1 6.321 2.371 -4.920 0.00 0.00 0 -ATOM 126 H 1 1 4.841 2.400 -4.975 0.00 0.00 0 -ATOM 127 O 1 1 3.466 1.064 -1.047 0.00 0.00 0 -ATOM 128 H 1 1 2.588 1.335 -1.442 0.00 0.00 0 -ATOM 129 H 1 1 4.177 1.674 -1.562 0.00 0.00 0 -ATOM 130 O 1 1 5.289 2.472 -2.132 0.00 0.00 0 -ATOM 131 H 1 1 5.470 2.571 -3.156 0.00 0.00 0 -ATOM 132 H 1 1 5.454 3.420 -1.905 0.00 0.00 0 -ATOM 133 O 1 1 5.615 5.501 -5.478 0.00 0.00 0 -ATOM 134 H 1 1 6.433 5.815 -4.991 0.00 0.00 0 -ATOM 135 H 1 1 5.594 4.558 -5.169 0.00 0.00 0 -ATOM 136 O 1 1 3.422 6.788 -4.835 0.00 0.00 0 -ATOM 137 H 1 1 3.477 7.697 -5.148 0.00 0.00 0 -ATOM 138 H 1 1 4.235 6.388 -5.149 0.00 0.00 0 -ATOM 139 O 1 1 5.819 5.140 -1.519 0.00 0.00 0 -ATOM 140 H 1 1 6.458 5.906 -1.668 0.00 0.00 0 -ATOM 141 H 1 1 5.058 5.655 -1.759 0.00 0.00 0 -ATOM 142 O 1 1 3.527 6.271 -1.999 0.00 0.00 0 -ATOM 143 H 1 1 2.772 5.754 -1.632 0.00 0.00 0 -ATOM 144 H 1 1 3.414 6.289 -2.965 0.00 0.00 0 -ATOM 145 O 1 1 -5.625 -6.926 1.063 0.00 0.00 0 -ATOM 146 H 1 1 -6.446 -6.416 1.353 0.00 0.00 0 -ATOM 147 H 1 1 -5.815 -7.770 1.582 0.00 0.00 0 -ATOM 148 O 1 1 -3.344 -4.974 1.694 0.00 0.00 0 -ATOM 149 H 1 1 -4.069 -5.497 1.384 0.00 0.00 0 -ATOM 150 H 1 1 -2.677 -5.697 1.562 0.00 0.00 0 -ATOM 151 O 1 1 -5.336 -6.403 5.204 0.00 0.00 0 -ATOM 152 H 1 1 -5.312 -6.496 6.139 0.00 0.00 0 -ATOM 153 H 1 1 -6.234 -5.947 5.188 0.00 0.00 0 -ATOM 154 O 1 1 -3.237 -4.849 4.306 0.00 0.00 0 -ATOM 155 H 1 1 -3.355 -4.777 3.341 0.00 0.00 0 -ATOM 156 H 1 1 -4.125 -5.247 4.523 0.00 0.00 0 -ATOM 157 O 1 1 -3.622 -2.308 1.160 0.00 0.00 0 -ATOM 158 H 1 1 -3.393 -3.234 1.402 0.00 0.00 0 -ATOM 159 H 1 1 -3.006 -1.853 1.752 0.00 0.00 0 -ATOM 160 O 1 1 -5.983 -1.506 1.898 0.00 0.00 0 -ATOM 161 H 1 1 -5.282 -1.930 1.382 0.00 0.00 0 -ATOM 162 H 1 1 -5.797 -0.560 1.594 0.00 0.00 0 -ATOM 163 O 1 1 -3.459 -2.449 5.427 0.00 0.00 0 -ATOM 164 H 1 1 -3.293 -3.354 5.010 0.00 0.00 0 -ATOM 165 H 1 1 -2.578 -2.077 5.393 0.00 0.00 0 -ATOM 166 O 1 1 -5.876 -1.542 4.636 0.00 0.00 0 -ATOM 167 H 1 1 -5.720 -1.624 3.683 0.00 0.00 0 -ATOM 168 H 1 1 -5.052 -1.883 5.004 0.00 0.00 0 -ATOM 169 O 1 1 -1.258 -6.610 1.284 0.00 0.00 0 -ATOM 170 H 1 1 -0.340 -6.259 1.509 0.00 0.00 0 -ATOM 171 H 1 1 -1.197 -7.531 1.616 0.00 0.00 0 -ATOM 172 O 1 1 1.168 -5.317 1.810 0.00 0.00 0 -ATOM 173 H 1 1 1.067 -5.309 2.775 0.00 0.00 0 -ATOM 174 H 1 1 1.971 -5.801 1.725 0.00 0.00 0 -ATOM 175 O 1 1 -1.211 -6.199 5.273 0.00 0.00 0 -ATOM 176 H 1 1 -2.082 -5.816 4.896 0.00 0.00 0 -ATOM 177 H 1 1 -1.299 -7.193 5.146 0.00 0.00 0 -ATOM 178 O 1 1 1.176 -5.178 4.596 0.00 0.00 0 -ATOM 179 H 1 1 0.292 -5.465 4.888 0.00 0.00 0 -ATOM 180 H 1 1 1.051 -4.279 5.004 0.00 0.00 0 -ATOM 181 O 1 1 0.876 -2.570 1.251 0.00 0.00 0 -ATOM 182 H 1 1 0.932 -2.740 0.311 0.00 0.00 0 -ATOM 183 H 1 1 0.861 -3.484 1.466 0.00 0.00 0 -ATOM 184 O 1 1 -1.367 -1.462 2.220 0.00 0.00 0 -ATOM 185 H 1 1 -0.529 -1.962 2.003 0.00 0.00 0 -ATOM 186 H 1 1 -1.196 -0.522 1.894 0.00 0.00 0 -ATOM 187 O 1 1 0.832 -2.849 5.565 0.00 0.00 0 -ATOM 188 H 1 1 -0.047 -2.417 5.285 0.00 0.00 0 -ATOM 189 H 1 1 1.516 -2.168 5.205 0.00 0.00 0 -ATOM 190 O 1 1 -1.012 -1.331 4.835 0.00 0.00 0 -ATOM 191 H 1 1 -1.146 -1.341 3.837 0.00 0.00 0 -ATOM 192 H 1 1 -1.109 -0.375 5.013 0.00 0.00 0 -ATOM 193 O 1 1 3.429 -6.908 1.431 0.00 0.00 0 -ATOM 194 H 1 1 4.283 -6.637 1.818 0.00 0.00 0 -ATOM 195 H 1 1 3.480 -7.794 1.748 0.00 0.00 0 -ATOM 196 O 1 1 5.615 -5.618 2.222 0.00 0.00 0 -ATOM 197 H 1 1 5.792 -5.541 3.219 0.00 0.00 0 -ATOM 198 H 1 1 5.507 -4.660 2.012 0.00 0.00 0 -ATOM 199 O 1 1 3.381 -6.290 5.252 0.00 0.00 0 -ATOM 200 H 1 1 2.525 -5.854 5.004 0.00 0.00 0 -ATOM 201 H 1 1 3.085 -7.159 4.909 0.00 0.00 0 -ATOM 202 O 1 1 5.746 -5.203 4.751 0.00 0.00 0 -ATOM 203 H 1 1 4.944 -5.714 4.963 0.00 0.00 0 -ATOM 204 H 1 1 5.358 -4.288 4.919 0.00 0.00 0 -ATOM 205 O 1 1 5.270 -2.944 1.315 0.00 0.00 0 -ATOM 206 H 1 1 6.036 -2.367 1.626 0.00 0.00 0 -ATOM 207 H 1 1 4.524 -2.321 1.317 0.00 0.00 0 -ATOM 208 O 1 1 3.093 -1.352 2.029 0.00 0.00 0 -ATOM 209 H 1 1 2.259 -1.740 1.756 0.00 0.00 0 -ATOM 210 H 1 1 2.966 -1.332 3.025 0.00 0.00 0 -ATOM 211 O 1 1 5.220 -2.550 5.089 0.00 0.00 0 -ATOM 212 H 1 1 5.320 -2.479 6.104 0.00 0.00 0 -ATOM 213 H 1 1 6.207 -2.286 4.911 0.00 0.00 0 -ATOM 214 O 1 1 2.920 -1.171 4.665 0.00 0.00 0 -ATOM 215 H 1 1 3.799 -1.600 4.848 0.00 0.00 0 -ATOM 216 H 1 1 3.134 -0.274 4.953 0.00 0.00 0 -ATOM 217 O 1 1 -5.553 1.124 1.333 0.00 0.00 0 -ATOM 218 H 1 1 -5.725 1.187 0.357 0.00 0.00 0 -ATOM 219 H 1 1 -6.250 1.713 1.576 0.00 0.00 0 -ATOM 220 O 1 1 -3.374 2.455 2.223 0.00 0.00 0 -ATOM 221 H 1 1 -4.156 1.963 1.853 0.00 0.00 0 -ATOM 222 H 1 1 -2.672 1.935 1.753 0.00 0.00 0 -ATOM 223 O 1 1 -5.623 1.137 5.385 0.00 0.00 0 -ATOM 224 H 1 1 -5.745 0.269 5.004 0.00 0.00 0 -ATOM 225 H 1 1 -6.474 1.617 5.143 0.00 0.00 0 -ATOM 226 O 1 1 -3.549 2.964 4.755 0.00 0.00 0 -ATOM 227 H 1 1 -3.434 2.782 3.755 0.00 0.00 0 -ATOM 228 H 1 1 -4.382 2.348 4.909 0.00 0.00 0 -ATOM 229 O 1 1 -3.396 5.160 1.801 0.00 0.00 0 -ATOM 230 H 1 1 -3.181 5.189 0.847 0.00 0.00 0 -ATOM 231 H 1 1 -3.458 4.214 1.968 0.00 0.00 0 -ATOM 232 O 1 1 -5.855 6.304 2.217 0.00 0.00 0 -ATOM 233 H 1 1 -5.036 5.800 2.101 0.00 0.00 0 -ATOM 234 H 1 1 -5.768 6.327 3.149 0.00 0.00 0 -ATOM 235 O 1 1 -3.165 5.472 5.599 0.00 0.00 0 -ATOM 236 H 1 1 -3.180 5.395 6.600 0.00 0.00 0 -ATOM 237 H 1 1 -3.216 4.528 5.289 0.00 0.00 0 -ATOM 238 O 1 1 -5.530 6.547 4.786 0.00 0.00 0 -ATOM 239 H 1 1 -5.489 7.547 5.005 0.00 0.00 0 -ATOM 240 H 1 1 -4.734 6.251 5.232 0.00 0.00 0 -ATOM 241 O 1 1 -1.191 0.869 1.202 0.00 0.00 0 -ATOM 242 H 1 1 -1.177 0.795 0.202 0.00 0.00 0 -ATOM 243 H 1 1 -0.448 1.520 1.299 0.00 0.00 0 -ATOM 244 O 1 1 0.851 2.337 1.893 0.00 0.00 0 -ATOM 245 H 1 1 0.827 2.261 2.894 0.00 0.00 0 -ATOM 246 H 1 1 1.740 1.868 1.867 0.00 0.00 0 -ATOM 247 O 1 1 -1.447 1.276 5.233 0.00 0.00 0 -ATOM 248 H 1 1 -2.156 1.970 5.220 0.00 0.00 0 -ATOM 249 H 1 1 -0.672 1.824 5.057 0.00 0.00 0 -ATOM 250 O 1 1 0.923 2.613 4.521 0.00 0.00 0 -ATOM 251 H 1 1 0.957 3.566 4.747 0.00 0.00 0 -ATOM 252 H 1 1 1.800 2.395 4.914 0.00 0.00 0 -ATOM 253 O 1 1 1.111 5.061 1.215 0.00 0.00 0 -ATOM 254 H 1 1 1.017 4.150 1.573 0.00 0.00 0 -ATOM 255 H 1 1 0.345 5.511 1.562 0.00 0.00 0 -ATOM 256 O 1 1 -1.249 6.555 2.180 0.00 0.00 0 -ATOM 257 H 1 1 -2.073 6.039 2.262 0.00 0.00 0 -ATOM 258 H 1 1 -1.049 6.571 3.191 0.00 0.00 0 -ATOM 259 O 1 1 1.177 5.049 5.325 0.00 0.00 0 -ATOM 260 H 1 1 1.230 5.079 6.333 0.00 0.00 0 -ATOM 261 H 1 1 1.904 5.680 5.037 0.00 0.00 0 -ATOM 262 O 1 1 -1.080 6.729 4.627 0.00 0.00 0 -ATOM 263 H 1 1 -1.957 6.369 5.031 0.00 0.00 0 -ATOM 264 H 1 1 -0.537 5.903 4.856 0.00 0.00 0 -ATOM 265 O 1 1 3.555 1.266 1.493 0.00 0.00 0 -ATOM 266 H 1 1 3.584 1.163 0.463 0.00 0.00 0 -ATOM 267 H 1 1 3.506 0.283 1.732 0.00 0.00 0 -ATOM 268 O 1 1 5.824 2.441 2.204 0.00 0.00 0 -ATOM 269 H 1 1 4.939 1.996 2.016 0.00 0.00 0 -ATOM 270 H 1 1 5.602 3.232 1.612 0.00 0.00 0 -ATOM 271 O 1 1 3.431 1.739 5.374 0.00 0.00 0 -ATOM 272 H 1 1 3.622 1.686 6.356 0.00 0.00 0 -ATOM 273 H 1 1 4.272 2.225 5.029 0.00 0.00 0 -ATOM 274 O 1 1 5.763 2.671 4.620 0.00 0.00 0 -ATOM 275 H 1 1 5.883 2.600 3.595 0.00 0.00 0 -ATOM 276 H 1 1 5.750 3.649 4.740 0.00 0.00 0 -ATOM 277 O 1 1 5.671 4.844 0.942 0.00 0.00 0 -ATOM 278 H 1 1 5.773 4.845 -0.089 0.00 0.00 0 -ATOM 279 H 1 1 6.431 5.398 1.317 0.00 0.00 0 -ATOM 280 O 1 1 3.561 6.094 1.903 0.00 0.00 0 -ATOM 281 H 1 1 2.696 5.673 1.568 0.00 0.00 0 -ATOM 282 H 1 1 4.290 5.535 1.481 0.00 0.00 0 -ATOM 283 O 1 1 5.535 5.759 5.291 0.00 0.00 0 -ATOM 284 H 1 1 5.666 5.658 6.283 0.00 0.00 0 -ATOM 285 H 1 1 6.384 6.163 5.089 0.00 0.00 0 -ATOM 286 O 1 1 3.243 6.593 4.515 0.00 0.00 0 -ATOM 287 H 1 1 3.363 6.380 3.588 0.00 0.00 0 -ATOM 288 H 1 1 4.124 6.232 4.781 0.00 0.00 0 -END -TITLE Step: 720 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.331 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.300 -6.724 -5.573 0.00 0.00 0 -ATOM 2 H 1 1 -4.622 -6.010 -5.289 0.00 0.00 0 -ATOM 3 H 1 1 -6.086 -6.315 -5.238 0.00 0.00 0 -ATOM 4 O 1 1 -3.535 -5.038 -4.655 0.00 0.00 0 -ATOM 5 H 1 1 -3.258 -4.807 -3.767 0.00 0.00 0 -ATOM 6 H 1 1 -3.565 -4.090 -4.937 0.00 0.00 0 -ATOM 7 O 1 1 -5.167 -6.296 -1.296 0.00 0.00 0 -ATOM 8 H 1 1 -6.112 -5.998 -1.487 0.00 0.00 0 -ATOM 9 H 1 1 -5.328 -6.543 -0.375 0.00 0.00 0 -ATOM 10 O 1 1 -3.115 -4.952 -2.069 0.00 0.00 0 -ATOM 11 H 1 1 -3.880 -5.447 -1.725 0.00 0.00 0 -ATOM 12 H 1 1 -3.462 -4.021 -1.878 0.00 0.00 0 -ATOM 13 O 1 1 -3.622 -2.373 -5.363 0.00 0.00 0 -ATOM 14 H 1 1 -2.737 -1.998 -5.162 0.00 0.00 0 -ATOM 15 H 1 1 -3.616 -2.363 -6.351 0.00 0.00 0 -ATOM 16 O 1 1 -5.877 -1.064 -4.675 0.00 0.00 0 -ATOM 17 H 1 1 -5.013 -1.536 -4.824 0.00 0.00 0 -ATOM 18 H 1 1 -5.838 -0.925 -3.661 0.00 0.00 0 -ATOM 19 O 1 1 -3.645 -2.436 -1.371 0.00 0.00 0 -ATOM 20 H 1 1 -2.739 -2.047 -1.477 0.00 0.00 0 -ATOM 21 H 1 1 -3.647 -2.366 -0.366 0.00 0.00 0 -ATOM 22 O 1 1 -5.780 -0.953 -2.023 0.00 0.00 0 -ATOM 23 H 1 1 -5.010 -1.408 -1.679 0.00 0.00 0 -ATOM 24 H 1 1 -6.488 -1.554 -1.650 0.00 0.00 0 -ATOM 25 O 1 1 -1.320 -6.564 -5.518 0.00 0.00 0 -ATOM 26 H 1 1 -2.132 -6.101 -5.286 0.00 0.00 0 -ATOM 27 H 1 1 -1.168 -6.244 -6.425 0.00 0.00 0 -ATOM 28 O 1 1 1.057 -5.368 -4.661 0.00 0.00 0 -ATOM 29 H 1 1 0.178 -5.866 -4.726 0.00 0.00 0 -ATOM 30 H 1 1 1.220 -5.336 -3.652 0.00 0.00 0 -ATOM 31 O 1 1 -1.071 -6.701 -1.355 0.00 0.00 0 -ATOM 32 H 1 1 -1.778 -6.053 -1.583 0.00 0.00 0 -ATOM 33 H 1 1 -1.163 -6.658 -0.382 0.00 0.00 0 -ATOM 34 O 1 1 1.365 -5.293 -2.088 0.00 0.00 0 -ATOM 35 H 1 1 0.700 -5.819 -1.639 0.00 0.00 0 -ATOM 36 H 1 1 2.257 -5.703 -1.726 0.00 0.00 0 -ATOM 37 O 1 1 1.031 -2.551 -5.253 0.00 0.00 0 -ATOM 38 H 1 1 1.031 -3.496 -5.005 0.00 0.00 0 -ATOM 39 H 1 1 0.893 -2.680 -6.257 0.00 0.00 0 -ATOM 40 O 1 1 -1.396 -1.108 -4.518 0.00 0.00 0 -ATOM 41 H 1 1 -0.457 -1.516 -4.622 0.00 0.00 0 -ATOM 42 H 1 1 -1.436 -1.213 -3.538 0.00 0.00 0 -ATOM 43 O 1 1 1.348 -2.765 -1.283 0.00 0.00 0 -ATOM 44 H 1 1 1.416 -3.697 -1.638 0.00 0.00 0 -ATOM 45 H 1 1 2.242 -2.498 -1.530 0.00 0.00 0 -ATOM 46 O 1 1 -1.042 -1.580 -1.820 0.00 0.00 0 -ATOM 47 H 1 1 -0.170 -1.977 -1.727 0.00 0.00 0 -ATOM 48 H 1 1 -0.937 -0.643 -1.573 0.00 0.00 0 -ATOM 49 O 1 1 3.541 -6.158 -5.522 0.00 0.00 0 -ATOM 50 H 1 1 2.607 -5.984 -5.223 0.00 0.00 0 -ATOM 51 H 1 1 3.469 -6.139 -6.482 0.00 0.00 0 -ATOM 52 O 1 1 6.067 -5.314 -4.692 0.00 0.00 0 -ATOM 53 H 1 1 5.210 -5.658 -4.884 0.00 0.00 0 -ATOM 54 H 1 1 6.020 -4.431 -5.034 0.00 0.00 0 -ATOM 55 O 1 1 3.337 -6.643 -1.213 0.00 0.00 0 -ATOM 56 H 1 1 3.274 -7.621 -1.565 0.00 0.00 0 -ATOM 57 H 1 1 3.297 -6.779 -0.249 0.00 0.00 0 -ATOM 58 O 1 1 5.955 -5.493 -1.975 0.00 0.00 0 -ATOM 59 H 1 1 5.878 -5.344 -2.949 0.00 0.00 0 -ATOM 60 H 1 1 5.146 -5.923 -1.726 0.00 0.00 0 -ATOM 61 O 1 1 5.631 -2.279 -5.711 0.00 0.00 0 -ATOM 62 H 1 1 6.418 -1.814 -5.267 0.00 0.00 0 -ATOM 63 H 1 1 4.759 -1.786 -5.334 0.00 0.00 0 -ATOM 64 O 1 1 3.367 -1.210 -4.702 0.00 0.00 0 -ATOM 65 H 1 1 2.505 -1.615 -4.797 0.00 0.00 0 -ATOM 66 H 1 1 3.499 -1.498 -3.745 0.00 0.00 0 -ATOM 67 O 1 1 6.194 -2.825 -1.109 0.00 0.00 0 -ATOM 68 H 1 1 6.191 -3.831 -1.342 0.00 0.00 0 -ATOM 69 H 1 1 5.708 -2.920 -0.183 0.00 0.00 0 -ATOM 70 O 1 1 3.674 -1.584 -2.028 0.00 0.00 0 -ATOM 71 H 1 1 4.498 -2.077 -1.630 0.00 0.00 0 -ATOM 72 H 1 1 3.749 -0.697 -1.583 0.00 0.00 0 -ATOM 73 O 1 1 -5.797 1.565 -5.414 0.00 0.00 0 -ATOM 74 H 1 1 -5.728 0.613 -5.158 0.00 0.00 0 -ATOM 75 H 1 1 -5.632 1.417 -6.350 0.00 0.00 0 -ATOM 76 O 1 1 -3.509 2.809 -4.349 0.00 0.00 0 -ATOM 77 H 1 1 -4.162 2.261 -4.838 0.00 0.00 0 -ATOM 78 H 1 1 -2.733 2.264 -4.613 0.00 0.00 0 -ATOM 79 O 1 1 -5.959 1.509 -1.130 0.00 0.00 0 -ATOM 80 H 1 1 -5.801 0.673 -1.649 0.00 0.00 0 -ATOM 81 H 1 1 -6.819 1.932 -1.472 0.00 0.00 0 -ATOM 82 O 1 1 -3.067 2.994 -1.746 0.00 0.00 0 -ATOM 83 H 1 1 -3.298 3.149 -2.726 0.00 0.00 0 -ATOM 84 H 1 1 -3.816 2.654 -1.286 0.00 0.00 0 -ATOM 85 O 1 1 -3.157 5.273 -5.172 0.00 0.00 0 -ATOM 86 H 1 1 -3.182 4.361 -4.824 0.00 0.00 0 -ATOM 87 H 1 1 -4.076 5.639 -4.880 0.00 0.00 0 -ATOM 88 O 1 1 -5.624 6.306 -4.775 0.00 0.00 0 -ATOM 89 H 1 1 -5.543 7.288 -4.942 0.00 0.00 0 -ATOM 90 H 1 1 -5.438 6.388 -3.757 0.00 0.00 0 -ATOM 91 O 1 1 -3.015 5.467 -0.799 0.00 0.00 0 -ATOM 92 H 1 1 -2.991 4.599 -1.211 0.00 0.00 0 -ATOM 93 H 1 1 -2.159 5.828 -1.037 0.00 0.00 0 -ATOM 94 O 1 1 -5.366 6.753 -2.110 0.00 0.00 0 -ATOM 95 H 1 1 -5.172 7.684 -1.932 0.00 0.00 0 -ATOM 96 H 1 1 -4.734 6.272 -1.608 0.00 0.00 0 -ATOM 97 O 1 1 -1.576 1.387 -5.342 0.00 0.00 0 -ATOM 98 H 1 1 -1.438 0.512 -4.935 0.00 0.00 0 -ATOM 99 H 1 1 -1.456 1.100 -6.258 0.00 0.00 0 -ATOM 100 O 1 1 0.853 2.481 -4.924 0.00 0.00 0 -ATOM 101 H 1 1 -0.087 2.273 -5.097 0.00 0.00 0 -ATOM 102 H 1 1 0.851 3.373 -5.244 0.00 0.00 0 -ATOM 103 O 1 1 -0.980 1.151 -1.448 0.00 0.00 0 -ATOM 104 H 1 1 -1.664 1.745 -1.722 0.00 0.00 0 -ATOM 105 H 1 1 -0.154 1.696 -1.645 0.00 0.00 0 -ATOM 106 O 1 1 1.367 2.311 -2.063 0.00 0.00 0 -ATOM 107 H 1 1 1.321 2.389 -3.034 0.00 0.00 0 -ATOM 108 H 1 1 1.518 3.265 -1.769 0.00 0.00 0 -ATOM 109 O 1 1 1.287 5.131 -5.337 0.00 0.00 0 -ATOM 110 H 1 1 0.545 5.721 -4.909 0.00 0.00 0 -ATOM 111 H 1 1 2.039 5.609 -5.037 0.00 0.00 0 -ATOM 112 O 1 1 -0.906 6.671 -4.483 0.00 0.00 0 -ATOM 113 H 1 1 -1.046 7.623 -4.758 0.00 0.00 0 -ATOM 114 H 1 1 -1.746 6.191 -4.861 0.00 0.00 0 -ATOM 115 O 1 1 1.458 4.828 -1.414 0.00 0.00 0 -ATOM 116 H 1 1 0.584 5.290 -1.632 0.00 0.00 0 -ATOM 117 H 1 1 1.376 4.956 -0.385 0.00 0.00 0 -ATOM 118 O 1 1 -0.618 6.413 -1.846 0.00 0.00 0 -ATOM 119 H 1 1 -0.750 7.395 -1.701 0.00 0.00 0 -ATOM 120 H 1 1 -0.741 6.511 -2.865 0.00 0.00 0 -ATOM 121 O 1 1 3.603 1.447 -5.364 0.00 0.00 0 -ATOM 122 H 1 1 3.641 0.561 -5.035 0.00 0.00 0 -ATOM 123 H 1 1 2.700 1.742 -5.183 0.00 0.00 0 -ATOM 124 O 1 1 5.586 2.980 -4.618 0.00 0.00 0 -ATOM 125 H 1 1 6.353 2.402 -4.905 0.00 0.00 0 -ATOM 126 H 1 1 4.832 2.393 -4.979 0.00 0.00 0 -ATOM 127 O 1 1 3.463 1.068 -1.045 0.00 0.00 0 -ATOM 128 H 1 1 2.603 1.305 -1.476 0.00 0.00 0 -ATOM 129 H 1 1 4.149 1.618 -1.517 0.00 0.00 0 -ATOM 130 O 1 1 5.305 2.455 -2.135 0.00 0.00 0 -ATOM 131 H 1 1 5.476 2.595 -3.122 0.00 0.00 0 -ATOM 132 H 1 1 5.499 3.393 -1.914 0.00 0.00 0 -ATOM 133 O 1 1 5.618 5.497 -5.471 0.00 0.00 0 -ATOM 134 H 1 1 6.443 5.824 -4.962 0.00 0.00 0 -ATOM 135 H 1 1 5.680 4.534 -5.103 0.00 0.00 0 -ATOM 136 O 1 1 3.439 6.792 -4.812 0.00 0.00 0 -ATOM 137 H 1 1 3.440 7.698 -5.113 0.00 0.00 0 -ATOM 138 H 1 1 4.301 6.349 -5.156 0.00 0.00 0 -ATOM 139 O 1 1 5.812 5.131 -1.517 0.00 0.00 0 -ATOM 140 H 1 1 6.468 5.846 -1.682 0.00 0.00 0 -ATOM 141 H 1 1 5.042 5.674 -1.823 0.00 0.00 0 -ATOM 142 O 1 1 3.535 6.273 -2.001 0.00 0.00 0 -ATOM 143 H 1 1 2.790 5.742 -1.704 0.00 0.00 0 -ATOM 144 H 1 1 3.404 6.328 -2.964 0.00 0.00 0 -ATOM 145 O 1 1 -5.624 -6.908 1.076 0.00 0.00 0 -ATOM 146 H 1 1 -6.408 -6.418 1.372 0.00 0.00 0 -ATOM 147 H 1 1 -5.774 -7.751 1.586 0.00 0.00 0 -ATOM 148 O 1 1 -3.351 -4.980 1.682 0.00 0.00 0 -ATOM 149 H 1 1 -4.089 -5.496 1.394 0.00 0.00 0 -ATOM 150 H 1 1 -2.660 -5.711 1.511 0.00 0.00 0 -ATOM 151 O 1 1 -5.326 -6.410 5.201 0.00 0.00 0 -ATOM 152 H 1 1 -5.255 -6.471 6.214 0.00 0.00 0 -ATOM 153 H 1 1 -6.218 -5.971 5.224 0.00 0.00 0 -ATOM 154 O 1 1 -3.227 -4.862 4.308 0.00 0.00 0 -ATOM 155 H 1 1 -3.331 -4.707 3.304 0.00 0.00 0 -ATOM 156 H 1 1 -4.122 -5.287 4.498 0.00 0.00 0 -ATOM 157 O 1 1 -3.620 -2.290 1.159 0.00 0.00 0 -ATOM 158 H 1 1 -3.369 -3.208 1.433 0.00 0.00 0 -ATOM 159 H 1 1 -2.964 -1.798 1.739 0.00 0.00 0 -ATOM 160 O 1 1 -5.984 -1.502 1.885 0.00 0.00 0 -ATOM 161 H 1 1 -5.219 -1.962 1.347 0.00 0.00 0 -ATOM 162 H 1 1 -5.771 -0.515 1.669 0.00 0.00 0 -ATOM 163 O 1 1 -3.458 -2.437 5.421 0.00 0.00 0 -ATOM 164 H 1 1 -3.311 -3.309 5.072 0.00 0.00 0 -ATOM 165 H 1 1 -2.528 -2.095 5.402 0.00 0.00 0 -ATOM 166 O 1 1 -5.882 -1.532 4.648 0.00 0.00 0 -ATOM 167 H 1 1 -5.709 -1.608 3.683 0.00 0.00 0 -ATOM 168 H 1 1 -5.070 -1.843 5.004 0.00 0.00 0 -ATOM 169 O 1 1 -1.244 -6.594 1.269 0.00 0.00 0 -ATOM 170 H 1 1 -0.367 -6.275 1.514 0.00 0.00 0 -ATOM 171 H 1 1 -1.201 -7.523 1.637 0.00 0.00 0 -ATOM 172 O 1 1 1.182 -5.318 1.800 0.00 0.00 0 -ATOM 173 H 1 1 1.107 -5.250 2.773 0.00 0.00 0 -ATOM 174 H 1 1 2.008 -5.775 1.683 0.00 0.00 0 -ATOM 175 O 1 1 -1.209 -6.206 5.284 0.00 0.00 0 -ATOM 176 H 1 1 -2.060 -5.843 4.845 0.00 0.00 0 -ATOM 177 H 1 1 -1.249 -7.144 5.087 0.00 0.00 0 -ATOM 178 O 1 1 1.170 -5.185 4.582 0.00 0.00 0 -ATOM 179 H 1 1 0.261 -5.503 4.882 0.00 0.00 0 -ATOM 180 H 1 1 1.074 -4.275 4.981 0.00 0.00 0 -ATOM 181 O 1 1 0.879 -2.564 1.247 0.00 0.00 0 -ATOM 182 H 1 1 1.013 -2.778 0.320 0.00 0.00 0 -ATOM 183 H 1 1 0.813 -3.580 1.495 0.00 0.00 0 -ATOM 184 O 1 1 -1.369 -1.459 2.225 0.00 0.00 0 -ATOM 185 H 1 1 -0.492 -1.926 1.905 0.00 0.00 0 -ATOM 186 H 1 1 -1.154 -0.521 1.916 0.00 0.00 0 -ATOM 187 O 1 1 0.844 -2.848 5.571 0.00 0.00 0 -ATOM 188 H 1 1 -0.001 -2.446 5.303 0.00 0.00 0 -ATOM 189 H 1 1 1.477 -2.202 5.195 0.00 0.00 0 -ATOM 190 O 1 1 -1.026 -1.343 4.812 0.00 0.00 0 -ATOM 191 H 1 1 -1.274 -1.367 3.876 0.00 0.00 0 -ATOM 192 H 1 1 -1.107 -0.409 4.993 0.00 0.00 0 -ATOM 193 O 1 1 3.425 -6.914 1.428 0.00 0.00 0 -ATOM 194 H 1 1 4.257 -6.626 1.780 0.00 0.00 0 -ATOM 195 H 1 1 3.488 -7.852 1.743 0.00 0.00 0 -ATOM 196 O 1 1 5.617 -5.622 2.217 0.00 0.00 0 -ATOM 197 H 1 1 5.720 -5.490 3.205 0.00 0.00 0 -ATOM 198 H 1 1 5.500 -4.671 2.035 0.00 0.00 0 -ATOM 199 O 1 1 3.387 -6.284 5.248 0.00 0.00 0 -ATOM 200 H 1 1 2.500 -5.814 4.881 0.00 0.00 0 -ATOM 201 H 1 1 3.124 -7.136 4.921 0.00 0.00 0 -ATOM 202 O 1 1 5.741 -5.218 4.761 0.00 0.00 0 -ATOM 203 H 1 1 4.923 -5.779 5.031 0.00 0.00 0 -ATOM 204 H 1 1 5.381 -4.308 4.917 0.00 0.00 0 -ATOM 205 O 1 1 5.257 -2.944 1.315 0.00 0.00 0 -ATOM 206 H 1 1 5.977 -2.426 1.713 0.00 0.00 0 -ATOM 207 H 1 1 4.521 -2.318 1.294 0.00 0.00 0 -ATOM 208 O 1 1 3.098 -1.363 2.017 0.00 0.00 0 -ATOM 209 H 1 1 2.213 -1.747 1.761 0.00 0.00 0 -ATOM 210 H 1 1 2.931 -1.311 2.964 0.00 0.00 0 -ATOM 211 O 1 1 5.226 -2.548 5.103 0.00 0.00 0 -ATOM 212 H 1 1 5.322 -2.441 6.035 0.00 0.00 0 -ATOM 213 H 1 1 6.151 -2.279 4.906 0.00 0.00 0 -ATOM 214 O 1 1 2.921 -1.165 4.663 0.00 0.00 0 -ATOM 215 H 1 1 3.805 -1.627 4.850 0.00 0.00 0 -ATOM 216 H 1 1 3.171 -0.285 4.935 0.00 0.00 0 -ATOM 217 O 1 1 -5.555 1.113 1.350 0.00 0.00 0 -ATOM 218 H 1 1 -5.693 1.217 0.334 0.00 0.00 0 -ATOM 219 H 1 1 -6.349 1.709 1.602 0.00 0.00 0 -ATOM 220 O 1 1 -3.373 2.454 2.231 0.00 0.00 0 -ATOM 221 H 1 1 -4.147 1.938 1.879 0.00 0.00 0 -ATOM 222 H 1 1 -2.690 1.966 1.785 0.00 0.00 0 -ATOM 223 O 1 1 -5.626 1.144 5.387 0.00 0.00 0 -ATOM 224 H 1 1 -5.741 0.245 5.054 0.00 0.00 0 -ATOM 225 H 1 1 -6.451 1.649 5.077 0.00 0.00 0 -ATOM 226 O 1 1 -3.557 2.960 4.756 0.00 0.00 0 -ATOM 227 H 1 1 -3.434 2.794 3.820 0.00 0.00 0 -ATOM 228 H 1 1 -4.328 2.315 4.939 0.00 0.00 0 -ATOM 229 O 1 1 -3.394 5.164 1.820 0.00 0.00 0 -ATOM 230 H 1 1 -3.147 5.219 0.822 0.00 0.00 0 -ATOM 231 H 1 1 -3.387 4.181 1.926 0.00 0.00 0 -ATOM 232 O 1 1 -5.865 6.293 2.203 0.00 0.00 0 -ATOM 233 H 1 1 -5.023 5.799 2.105 0.00 0.00 0 -ATOM 234 H 1 1 -5.808 6.305 3.225 0.00 0.00 0 -ATOM 235 O 1 1 -3.163 5.479 5.602 0.00 0.00 0 -ATOM 236 H 1 1 -3.212 5.343 6.618 0.00 0.00 0 -ATOM 237 H 1 1 -3.249 4.522 5.257 0.00 0.00 0 -ATOM 238 O 1 1 -5.524 6.561 4.783 0.00 0.00 0 -ATOM 239 H 1 1 -5.513 7.484 4.984 0.00 0.00 0 -ATOM 240 H 1 1 -4.611 6.310 5.196 0.00 0.00 0 -ATOM 241 O 1 1 -1.199 0.877 1.212 0.00 0.00 0 -ATOM 242 H 1 1 -1.182 0.804 0.252 0.00 0.00 0 -ATOM 243 H 1 1 -0.487 1.446 1.303 0.00 0.00 0 -ATOM 244 O 1 1 0.858 2.331 1.882 0.00 0.00 0 -ATOM 245 H 1 1 0.817 2.208 2.944 0.00 0.00 0 -ATOM 246 H 1 1 1.704 1.952 1.819 0.00 0.00 0 -ATOM 247 O 1 1 -1.439 1.284 5.245 0.00 0.00 0 -ATOM 248 H 1 1 -2.123 1.993 5.170 0.00 0.00 0 -ATOM 249 H 1 1 -0.657 1.806 5.025 0.00 0.00 0 -ATOM 250 O 1 1 0.918 2.592 4.530 0.00 0.00 0 -ATOM 251 H 1 1 1.016 3.579 4.766 0.00 0.00 0 -ATOM 252 H 1 1 1.786 2.366 4.901 0.00 0.00 0 -ATOM 253 O 1 1 1.113 5.056 1.226 0.00 0.00 0 -ATOM 254 H 1 1 0.981 4.131 1.575 0.00 0.00 0 -ATOM 255 H 1 1 0.386 5.546 1.617 0.00 0.00 0 -ATOM 256 O 1 1 -1.256 6.557 2.177 0.00 0.00 0 -ATOM 257 H 1 1 -2.083 6.039 2.221 0.00 0.00 0 -ATOM 258 H 1 1 -1.026 6.580 3.228 0.00 0.00 0 -ATOM 259 O 1 1 1.177 5.058 5.311 0.00 0.00 0 -ATOM 260 H 1 1 1.203 5.155 6.322 0.00 0.00 0 -ATOM 261 H 1 1 1.843 5.712 5.015 0.00 0.00 0 -ATOM 262 O 1 1 -1.091 6.726 4.631 0.00 0.00 0 -ATOM 263 H 1 1 -1.992 6.380 5.039 0.00 0.00 0 -ATOM 264 H 1 1 -0.604 5.958 4.808 0.00 0.00 0 -ATOM 265 O 1 1 3.558 1.254 1.490 0.00 0.00 0 -ATOM 266 H 1 1 3.597 1.188 0.423 0.00 0.00 0 -ATOM 267 H 1 1 3.492 0.257 1.681 0.00 0.00 0 -ATOM 268 O 1 1 5.828 2.448 2.186 0.00 0.00 0 -ATOM 269 H 1 1 4.952 1.972 2.014 0.00 0.00 0 -ATOM 270 H 1 1 5.586 3.195 1.625 0.00 0.00 0 -ATOM 271 O 1 1 3.420 1.761 5.374 0.00 0.00 0 -ATOM 272 H 1 1 3.580 1.695 6.296 0.00 0.00 0 -ATOM 273 H 1 1 4.209 2.196 5.103 0.00 0.00 0 -ATOM 274 O 1 1 5.753 2.672 4.627 0.00 0.00 0 -ATOM 275 H 1 1 5.821 2.606 3.611 0.00 0.00 0 -ATOM 276 H 1 1 5.790 3.627 4.749 0.00 0.00 0 -ATOM 277 O 1 1 5.670 4.850 0.931 0.00 0.00 0 -ATOM 278 H 1 1 5.792 4.834 -0.094 0.00 0.00 0 -ATOM 279 H 1 1 6.402 5.390 1.316 0.00 0.00 0 -ATOM 280 O 1 1 3.569 6.081 1.904 0.00 0.00 0 -ATOM 281 H 1 1 2.687 5.701 1.631 0.00 0.00 0 -ATOM 282 H 1 1 4.289 5.601 1.505 0.00 0.00 0 -ATOM 283 O 1 1 5.516 5.753 5.295 0.00 0.00 0 -ATOM 284 H 1 1 5.676 5.635 6.232 0.00 0.00 0 -ATOM 285 H 1 1 6.381 6.122 5.044 0.00 0.00 0 -ATOM 286 O 1 1 3.222 6.590 4.528 0.00 0.00 0 -ATOM 287 H 1 1 3.407 6.343 3.637 0.00 0.00 0 -ATOM 288 H 1 1 4.066 6.251 4.841 0.00 0.00 0 -END -TITLE Step: 730 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.327 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.312 -6.726 -5.574 0.00 0.00 0 -ATOM 2 H 1 1 -4.651 -6.042 -5.288 0.00 0.00 0 -ATOM 3 H 1 1 -6.155 -6.310 -5.200 0.00 0.00 0 -ATOM 4 O 1 1 -3.544 -5.024 -4.661 0.00 0.00 0 -ATOM 5 H 1 1 -3.176 -4.885 -3.745 0.00 0.00 0 -ATOM 6 H 1 1 -3.669 -4.099 -4.979 0.00 0.00 0 -ATOM 7 O 1 1 -5.179 -6.300 -1.292 0.00 0.00 0 -ATOM 8 H 1 1 -6.125 -5.996 -1.501 0.00 0.00 0 -ATOM 9 H 1 1 -5.280 -6.564 -0.296 0.00 0.00 0 -ATOM 10 O 1 1 -3.126 -4.958 -2.051 0.00 0.00 0 -ATOM 11 H 1 1 -3.875 -5.455 -1.717 0.00 0.00 0 -ATOM 12 H 1 1 -3.511 -4.071 -1.884 0.00 0.00 0 -ATOM 13 O 1 1 -3.631 -2.389 -5.367 0.00 0.00 0 -ATOM 14 H 1 1 -2.729 -1.949 -5.164 0.00 0.00 0 -ATOM 15 H 1 1 -3.614 -2.287 -6.398 0.00 0.00 0 -ATOM 16 O 1 1 -5.874 -1.051 -4.671 0.00 0.00 0 -ATOM 17 H 1 1 -4.970 -1.584 -4.808 0.00 0.00 0 -ATOM 18 H 1 1 -5.882 -0.922 -3.697 0.00 0.00 0 -ATOM 19 O 1 1 -3.642 -2.439 -1.380 0.00 0.00 0 -ATOM 20 H 1 1 -2.713 -2.078 -1.460 0.00 0.00 0 -ATOM 21 H 1 1 -3.649 -2.381 -0.395 0.00 0.00 0 -ATOM 22 O 1 1 -5.788 -0.957 -2.013 0.00 0.00 0 -ATOM 23 H 1 1 -5.039 -1.433 -1.631 0.00 0.00 0 -ATOM 24 H 1 1 -6.439 -1.603 -1.687 0.00 0.00 0 -ATOM 25 O 1 1 -1.311 -6.563 -5.507 0.00 0.00 0 -ATOM 26 H 1 1 -2.127 -6.040 -5.272 0.00 0.00 0 -ATOM 27 H 1 1 -1.158 -6.271 -6.443 0.00 0.00 0 -ATOM 28 O 1 1 1.067 -5.353 -4.664 0.00 0.00 0 -ATOM 29 H 1 1 0.219 -5.873 -4.678 0.00 0.00 0 -ATOM 30 H 1 1 1.199 -5.377 -3.633 0.00 0.00 0 -ATOM 31 O 1 1 -1.059 -6.692 -1.377 0.00 0.00 0 -ATOM 32 H 1 1 -1.726 -6.058 -1.621 0.00 0.00 0 -ATOM 33 H 1 1 -1.166 -6.648 -0.449 0.00 0.00 0 -ATOM 34 O 1 1 1.376 -5.284 -2.095 0.00 0.00 0 -ATOM 35 H 1 1 0.680 -5.798 -1.605 0.00 0.00 0 -ATOM 36 H 1 1 2.197 -5.702 -1.744 0.00 0.00 0 -ATOM 37 O 1 1 1.032 -2.557 -5.243 0.00 0.00 0 -ATOM 38 H 1 1 1.088 -3.509 -4.941 0.00 0.00 0 -ATOM 39 H 1 1 0.985 -2.691 -6.234 0.00 0.00 0 -ATOM 40 O 1 1 -1.396 -1.115 -4.520 0.00 0.00 0 -ATOM 41 H 1 1 -0.514 -1.508 -4.592 0.00 0.00 0 -ATOM 42 H 1 1 -1.437 -1.228 -3.480 0.00 0.00 0 -ATOM 43 O 1 1 1.356 -2.777 -1.290 0.00 0.00 0 -ATOM 44 H 1 1 1.420 -3.680 -1.562 0.00 0.00 0 -ATOM 45 H 1 1 2.253 -2.502 -1.499 0.00 0.00 0 -ATOM 46 O 1 1 -1.049 -1.572 -1.831 0.00 0.00 0 -ATOM 47 H 1 1 -0.138 -1.945 -1.690 0.00 0.00 0 -ATOM 48 H 1 1 -0.908 -0.634 -1.587 0.00 0.00 0 -ATOM 49 O 1 1 3.552 -6.162 -5.526 0.00 0.00 0 -ATOM 50 H 1 1 2.653 -5.955 -5.231 0.00 0.00 0 -ATOM 51 H 1 1 3.457 -6.099 -6.485 0.00 0.00 0 -ATOM 52 O 1 1 6.080 -5.315 -4.689 0.00 0.00 0 -ATOM 53 H 1 1 5.174 -5.688 -4.886 0.00 0.00 0 -ATOM 54 H 1 1 6.026 -4.344 -4.956 0.00 0.00 0 -ATOM 55 O 1 1 3.340 -6.650 -1.224 0.00 0.00 0 -ATOM 56 H 1 1 3.293 -7.619 -1.525 0.00 0.00 0 -ATOM 57 H 1 1 3.298 -6.766 -0.198 0.00 0.00 0 -ATOM 58 O 1 1 5.975 -5.501 -1.972 0.00 0.00 0 -ATOM 59 H 1 1 5.933 -5.349 -2.977 0.00 0.00 0 -ATOM 60 H 1 1 5.109 -5.942 -1.744 0.00 0.00 0 -ATOM 61 O 1 1 5.633 -2.273 -5.713 0.00 0.00 0 -ATOM 62 H 1 1 6.426 -1.838 -5.258 0.00 0.00 0 -ATOM 63 H 1 1 4.794 -1.795 -5.407 0.00 0.00 0 -ATOM 64 O 1 1 3.368 -1.206 -4.691 0.00 0.00 0 -ATOM 65 H 1 1 2.464 -1.597 -4.746 0.00 0.00 0 -ATOM 66 H 1 1 3.427 -1.513 -3.794 0.00 0.00 0 -ATOM 67 O 1 1 6.197 -2.837 -1.103 0.00 0.00 0 -ATOM 68 H 1 1 6.176 -3.811 -1.320 0.00 0.00 0 -ATOM 69 H 1 1 5.700 -2.948 -0.165 0.00 0.00 0 -ATOM 70 O 1 1 3.660 -1.561 -2.043 0.00 0.00 0 -ATOM 71 H 1 1 4.393 -2.031 -1.682 0.00 0.00 0 -ATOM 72 H 1 1 3.721 -0.719 -1.604 0.00 0.00 0 -ATOM 73 O 1 1 -5.802 1.565 -5.404 0.00 0.00 0 -ATOM 74 H 1 1 -5.764 0.647 -5.169 0.00 0.00 0 -ATOM 75 H 1 1 -5.624 1.371 -6.406 0.00 0.00 0 -ATOM 76 O 1 1 -3.488 2.816 -4.354 0.00 0.00 0 -ATOM 77 H 1 1 -4.173 2.203 -4.800 0.00 0.00 0 -ATOM 78 H 1 1 -2.708 2.344 -4.643 0.00 0.00 0 -ATOM 79 O 1 1 -5.962 1.510 -1.135 0.00 0.00 0 -ATOM 80 H 1 1 -5.843 0.644 -1.579 0.00 0.00 0 -ATOM 81 H 1 1 -6.761 1.876 -1.444 0.00 0.00 0 -ATOM 82 O 1 1 -3.067 3.001 -1.749 0.00 0.00 0 -ATOM 83 H 1 1 -3.357 3.132 -2.717 0.00 0.00 0 -ATOM 84 H 1 1 -3.878 2.680 -1.336 0.00 0.00 0 -ATOM 85 O 1 1 -3.157 5.280 -5.159 0.00 0.00 0 -ATOM 86 H 1 1 -3.180 4.312 -4.862 0.00 0.00 0 -ATOM 87 H 1 1 -4.060 5.582 -4.928 0.00 0.00 0 -ATOM 88 O 1 1 -5.620 6.311 -4.770 0.00 0.00 0 -ATOM 89 H 1 1 -5.567 7.225 -4.990 0.00 0.00 0 -ATOM 90 H 1 1 -5.480 6.329 -3.807 0.00 0.00 0 -ATOM 91 O 1 1 -3.016 5.463 -0.808 0.00 0.00 0 -ATOM 92 H 1 1 -2.956 4.559 -1.217 0.00 0.00 0 -ATOM 93 H 1 1 -2.166 5.799 -1.065 0.00 0.00 0 -ATOM 94 O 1 1 -5.374 6.746 -2.101 0.00 0.00 0 -ATOM 95 H 1 1 -5.250 7.720 -1.901 0.00 0.00 0 -ATOM 96 H 1 1 -4.719 6.280 -1.571 0.00 0.00 0 -ATOM 97 O 1 1 -1.575 1.381 -5.329 0.00 0.00 0 -ATOM 98 H 1 1 -1.458 0.530 -4.913 0.00 0.00 0 -ATOM 99 H 1 1 -1.432 1.108 -6.232 0.00 0.00 0 -ATOM 100 O 1 1 0.852 2.489 -4.919 0.00 0.00 0 -ATOM 101 H 1 1 -0.041 2.272 -5.104 0.00 0.00 0 -ATOM 102 H 1 1 0.845 3.382 -5.268 0.00 0.00 0 -ATOM 103 O 1 1 -0.995 1.158 -1.444 0.00 0.00 0 -ATOM 104 H 1 1 -1.665 1.796 -1.721 0.00 0.00 0 -ATOM 105 H 1 1 -0.214 1.660 -1.668 0.00 0.00 0 -ATOM 106 O 1 1 1.366 2.306 -2.077 0.00 0.00 0 -ATOM 107 H 1 1 1.366 2.381 -2.994 0.00 0.00 0 -ATOM 108 H 1 1 1.530 3.256 -1.810 0.00 0.00 0 -ATOM 109 O 1 1 1.277 5.138 -5.351 0.00 0.00 0 -ATOM 110 H 1 1 0.563 5.669 -4.886 0.00 0.00 0 -ATOM 111 H 1 1 2.097 5.677 -5.027 0.00 0.00 0 -ATOM 112 O 1 1 -0.917 6.665 -4.489 0.00 0.00 0 -ATOM 113 H 1 1 -1.029 7.673 -4.810 0.00 0.00 0 -ATOM 114 H 1 1 -1.743 6.174 -4.855 0.00 0.00 0 -ATOM 115 O 1 1 1.458 4.834 -1.412 0.00 0.00 0 -ATOM 116 H 1 1 0.637 5.321 -1.655 0.00 0.00 0 -ATOM 117 H 1 1 1.345 4.993 -0.438 0.00 0.00 0 -ATOM 118 O 1 1 -0.609 6.421 -1.880 0.00 0.00 0 -ATOM 119 H 1 1 -0.717 7.346 -1.700 0.00 0.00 0 -ATOM 120 H 1 1 -0.743 6.538 -2.809 0.00 0.00 0 -ATOM 121 O 1 1 3.607 1.439 -5.356 0.00 0.00 0 -ATOM 122 H 1 1 3.627 0.558 -4.963 0.00 0.00 0 -ATOM 123 H 1 1 2.640 1.686 -5.182 0.00 0.00 0 -ATOM 124 O 1 1 5.583 2.972 -4.617 0.00 0.00 0 -ATOM 125 H 1 1 6.385 2.459 -4.897 0.00 0.00 0 -ATOM 126 H 1 1 4.837 2.424 -4.980 0.00 0.00 0 -ATOM 127 O 1 1 3.459 1.068 -1.040 0.00 0.00 0 -ATOM 128 H 1 1 2.644 1.321 -1.514 0.00 0.00 0 -ATOM 129 H 1 1 4.119 1.579 -1.496 0.00 0.00 0 -ATOM 130 O 1 1 5.324 2.443 -2.139 0.00 0.00 0 -ATOM 131 H 1 1 5.459 2.631 -3.073 0.00 0.00 0 -ATOM 132 H 1 1 5.528 3.372 -1.922 0.00 0.00 0 -ATOM 133 O 1 1 5.622 5.489 -5.459 0.00 0.00 0 -ATOM 134 H 1 1 6.438 5.808 -5.016 0.00 0.00 0 -ATOM 135 H 1 1 5.735 4.557 -5.079 0.00 0.00 0 -ATOM 136 O 1 1 3.455 6.795 -4.787 0.00 0.00 0 -ATOM 137 H 1 1 3.437 7.726 -5.108 0.00 0.00 0 -ATOM 138 H 1 1 4.330 6.342 -5.158 0.00 0.00 0 -ATOM 139 O 1 1 5.808 5.123 -1.520 0.00 0.00 0 -ATOM 140 H 1 1 6.486 5.755 -1.707 0.00 0.00 0 -ATOM 141 H 1 1 4.989 5.671 -1.863 0.00 0.00 0 -ATOM 142 O 1 1 3.541 6.280 -2.005 0.00 0.00 0 -ATOM 143 H 1 1 2.760 5.692 -1.768 0.00 0.00 0 -ATOM 144 H 1 1 3.380 6.357 -2.975 0.00 0.00 0 -ATOM 145 O 1 1 -5.627 -6.891 1.093 0.00 0.00 0 -ATOM 146 H 1 1 -6.386 -6.417 1.417 0.00 0.00 0 -ATOM 147 H 1 1 -5.717 -7.729 1.554 0.00 0.00 0 -ATOM 148 O 1 1 -3.355 -4.988 1.671 0.00 0.00 0 -ATOM 149 H 1 1 -4.149 -5.514 1.385 0.00 0.00 0 -ATOM 150 H 1 1 -2.650 -5.664 1.460 0.00 0.00 0 -ATOM 151 O 1 1 -5.320 -6.413 5.204 0.00 0.00 0 -ATOM 152 H 1 1 -5.192 -6.474 6.256 0.00 0.00 0 -ATOM 153 H 1 1 -6.186 -5.999 5.217 0.00 0.00 0 -ATOM 154 O 1 1 -3.222 -4.874 4.308 0.00 0.00 0 -ATOM 155 H 1 1 -3.284 -4.682 3.307 0.00 0.00 0 -ATOM 156 H 1 1 -4.062 -5.331 4.471 0.00 0.00 0 -ATOM 157 O 1 1 -3.617 -2.272 1.161 0.00 0.00 0 -ATOM 158 H 1 1 -3.352 -3.170 1.447 0.00 0.00 0 -ATOM 159 H 1 1 -2.917 -1.771 1.693 0.00 0.00 0 -ATOM 160 O 1 1 -5.981 -1.497 1.868 0.00 0.00 0 -ATOM 161 H 1 1 -5.201 -1.924 1.396 0.00 0.00 0 -ATOM 162 H 1 1 -5.758 -0.547 1.764 0.00 0.00 0 -ATOM 163 O 1 1 -3.455 -2.420 5.418 0.00 0.00 0 -ATOM 164 H 1 1 -3.323 -3.324 5.095 0.00 0.00 0 -ATOM 165 H 1 1 -2.503 -2.120 5.380 0.00 0.00 0 -ATOM 166 O 1 1 -5.890 -1.518 4.660 0.00 0.00 0 -ATOM 167 H 1 1 -5.722 -1.587 3.688 0.00 0.00 0 -ATOM 168 H 1 1 -5.003 -1.837 5.027 0.00 0.00 0 -ATOM 169 O 1 1 -1.232 -6.578 1.256 0.00 0.00 0 -ATOM 170 H 1 1 -0.372 -6.265 1.529 0.00 0.00 0 -ATOM 171 H 1 1 -1.205 -7.517 1.644 0.00 0.00 0 -ATOM 172 O 1 1 1.188 -5.318 1.791 0.00 0.00 0 -ATOM 173 H 1 1 1.177 -5.206 2.778 0.00 0.00 0 -ATOM 174 H 1 1 2.097 -5.791 1.640 0.00 0.00 0 -ATOM 175 O 1 1 -1.207 -6.209 5.294 0.00 0.00 0 -ATOM 176 H 1 1 -1.994 -5.869 4.819 0.00 0.00 0 -ATOM 177 H 1 1 -1.202 -7.130 5.004 0.00 0.00 0 -ATOM 178 O 1 1 1.161 -5.193 4.565 0.00 0.00 0 -ATOM 179 H 1 1 0.279 -5.546 4.865 0.00 0.00 0 -ATOM 180 H 1 1 1.110 -4.261 4.960 0.00 0.00 0 -ATOM 181 O 1 1 0.877 -2.569 1.253 0.00 0.00 0 -ATOM 182 H 1 1 1.094 -2.776 0.258 0.00 0.00 0 -ATOM 183 H 1 1 0.790 -3.569 1.501 0.00 0.00 0 -ATOM 184 O 1 1 -1.364 -1.457 2.229 0.00 0.00 0 -ATOM 185 H 1 1 -0.520 -1.849 1.818 0.00 0.00 0 -ATOM 186 H 1 1 -1.137 -0.532 1.924 0.00 0.00 0 -ATOM 187 O 1 1 0.856 -2.852 5.578 0.00 0.00 0 -ATOM 188 H 1 1 0.031 -2.405 5.291 0.00 0.00 0 -ATOM 189 H 1 1 1.440 -2.226 5.183 0.00 0.00 0 -ATOM 190 O 1 1 -1.042 -1.360 4.791 0.00 0.00 0 -ATOM 191 H 1 1 -1.394 -1.377 3.879 0.00 0.00 0 -ATOM 192 H 1 1 -1.105 -0.373 4.979 0.00 0.00 0 -ATOM 193 O 1 1 3.414 -6.925 1.424 0.00 0.00 0 -ATOM 194 H 1 1 4.297 -6.560 1.754 0.00 0.00 0 -ATOM 195 H 1 1 3.494 -7.899 1.723 0.00 0.00 0 -ATOM 196 O 1 1 5.619 -5.622 2.214 0.00 0.00 0 -ATOM 197 H 1 1 5.648 -5.454 3.183 0.00 0.00 0 -ATOM 198 H 1 1 5.489 -4.685 2.015 0.00 0.00 0 -ATOM 199 O 1 1 3.390 -6.275 5.241 0.00 0.00 0 -ATOM 200 H 1 1 2.550 -5.802 4.820 0.00 0.00 0 -ATOM 201 H 1 1 3.172 -7.187 4.928 0.00 0.00 0 -ATOM 202 O 1 1 5.734 -5.235 4.772 0.00 0.00 0 -ATOM 203 H 1 1 4.924 -5.787 5.081 0.00 0.00 0 -ATOM 204 H 1 1 5.420 -4.343 4.919 0.00 0.00 0 -ATOM 205 O 1 1 5.245 -2.945 1.313 0.00 0.00 0 -ATOM 206 H 1 1 5.921 -2.464 1.802 0.00 0.00 0 -ATOM 207 H 1 1 4.499 -2.299 1.332 0.00 0.00 0 -ATOM 208 O 1 1 3.104 -1.376 2.002 0.00 0.00 0 -ATOM 209 H 1 1 2.188 -1.751 1.765 0.00 0.00 0 -ATOM 210 H 1 1 2.899 -1.288 2.955 0.00 0.00 0 -ATOM 211 O 1 1 5.231 -2.546 5.112 0.00 0.00 0 -ATOM 212 H 1 1 5.344 -2.395 6.081 0.00 0.00 0 -ATOM 213 H 1 1 6.090 -2.253 4.888 0.00 0.00 0 -ATOM 214 O 1 1 2.923 -1.162 4.666 0.00 0.00 0 -ATOM 215 H 1 1 3.768 -1.644 4.829 0.00 0.00 0 -ATOM 216 H 1 1 3.190 -0.262 4.921 0.00 0.00 0 -ATOM 217 O 1 1 -5.561 1.104 1.366 0.00 0.00 0 -ATOM 218 H 1 1 -5.651 1.248 0.339 0.00 0.00 0 -ATOM 219 H 1 1 -6.405 1.664 1.646 0.00 0.00 0 -ATOM 220 O 1 1 -3.376 2.453 2.237 0.00 0.00 0 -ATOM 221 H 1 1 -4.135 1.906 1.922 0.00 0.00 0 -ATOM 222 H 1 1 -2.666 1.962 1.813 0.00 0.00 0 -ATOM 223 O 1 1 -5.630 1.155 5.386 0.00 0.00 0 -ATOM 224 H 1 1 -5.754 0.202 5.101 0.00 0.00 0 -ATOM 225 H 1 1 -6.397 1.637 5.029 0.00 0.00 0 -ATOM 226 O 1 1 -3.568 2.956 4.767 0.00 0.00 0 -ATOM 227 H 1 1 -3.445 2.801 3.815 0.00 0.00 0 -ATOM 228 H 1 1 -4.218 2.330 4.970 0.00 0.00 0 -ATOM 229 O 1 1 -3.391 5.165 1.834 0.00 0.00 0 -ATOM 230 H 1 1 -3.144 5.277 0.861 0.00 0.00 0 -ATOM 231 H 1 1 -3.325 4.166 1.897 0.00 0.00 0 -ATOM 232 O 1 1 -5.874 6.281 2.190 0.00 0.00 0 -ATOM 233 H 1 1 -5.004 5.814 2.093 0.00 0.00 0 -ATOM 234 H 1 1 -5.859 6.297 3.253 0.00 0.00 0 -ATOM 235 O 1 1 -3.162 5.481 5.606 0.00 0.00 0 -ATOM 236 H 1 1 -3.223 5.301 6.597 0.00 0.00 0 -ATOM 237 H 1 1 -3.300 4.544 5.256 0.00 0.00 0 -ATOM 238 O 1 1 -5.514 6.569 4.783 0.00 0.00 0 -ATOM 239 H 1 1 -5.511 7.505 4.967 0.00 0.00 0 -ATOM 240 H 1 1 -4.571 6.364 5.117 0.00 0.00 0 -ATOM 241 O 1 1 -1.216 0.880 1.220 0.00 0.00 0 -ATOM 242 H 1 1 -1.182 0.829 0.261 0.00 0.00 0 -ATOM 243 H 1 1 -0.395 1.468 1.340 0.00 0.00 0 -ATOM 244 O 1 1 0.863 2.326 1.882 0.00 0.00 0 -ATOM 245 H 1 1 0.805 2.210 2.883 0.00 0.00 0 -ATOM 246 H 1 1 1.764 2.007 1.744 0.00 0.00 0 -ATOM 247 O 1 1 -1.433 1.292 5.260 0.00 0.00 0 -ATOM 248 H 1 1 -2.094 1.983 5.106 0.00 0.00 0 -ATOM 249 H 1 1 -0.611 1.792 4.973 0.00 0.00 0 -ATOM 250 O 1 1 0.911 2.573 4.540 0.00 0.00 0 -ATOM 251 H 1 1 1.060 3.568 4.790 0.00 0.00 0 -ATOM 252 H 1 1 1.794 2.303 4.889 0.00 0.00 0 -ATOM 253 O 1 1 1.118 5.046 1.237 0.00 0.00 0 -ATOM 254 H 1 1 0.939 4.141 1.566 0.00 0.00 0 -ATOM 255 H 1 1 0.405 5.583 1.670 0.00 0.00 0 -ATOM 256 O 1 1 -1.254 6.559 2.179 0.00 0.00 0 -ATOM 257 H 1 1 -2.122 6.038 2.171 0.00 0.00 0 -ATOM 258 H 1 1 -1.060 6.623 3.179 0.00 0.00 0 -ATOM 259 O 1 1 1.175 5.065 5.300 0.00 0.00 0 -ATOM 260 H 1 1 1.200 5.233 6.264 0.00 0.00 0 -ATOM 261 H 1 1 1.806 5.748 5.020 0.00 0.00 0 -ATOM 262 O 1 1 -1.111 6.726 4.638 0.00 0.00 0 -ATOM 263 H 1 1 -1.959 6.411 5.027 0.00 0.00 0 -ATOM 264 H 1 1 -0.585 5.951 4.796 0.00 0.00 0 -ATOM 265 O 1 1 3.564 1.240 1.484 0.00 0.00 0 -ATOM 266 H 1 1 3.584 1.209 0.468 0.00 0.00 0 -ATOM 267 H 1 1 3.473 0.286 1.619 0.00 0.00 0 -ATOM 268 O 1 1 5.828 2.453 2.163 0.00 0.00 0 -ATOM 269 H 1 1 4.986 1.947 2.019 0.00 0.00 0 -ATOM 270 H 1 1 5.587 3.215 1.633 0.00 0.00 0 -ATOM 271 O 1 1 3.402 1.781 5.370 0.00 0.00 0 -ATOM 272 H 1 1 3.553 1.693 6.316 0.00 0.00 0 -ATOM 273 H 1 1 4.229 2.184 5.144 0.00 0.00 0 -ATOM 274 O 1 1 5.744 2.674 4.636 0.00 0.00 0 -ATOM 275 H 1 1 5.767 2.611 3.628 0.00 0.00 0 -ATOM 276 H 1 1 5.822 3.610 4.754 0.00 0.00 0 -ATOM 277 O 1 1 5.667 4.853 0.921 0.00 0.00 0 -ATOM 278 H 1 1 5.817 4.864 -0.056 0.00 0.00 0 -ATOM 279 H 1 1 6.375 5.377 1.285 0.00 0.00 0 -ATOM 280 O 1 1 3.572 6.076 1.909 0.00 0.00 0 -ATOM 281 H 1 1 2.727 5.710 1.679 0.00 0.00 0 -ATOM 282 H 1 1 4.311 5.599 1.484 0.00 0.00 0 -ATOM 283 O 1 1 5.502 5.748 5.293 0.00 0.00 0 -ATOM 284 H 1 1 5.669 5.609 6.250 0.00 0.00 0 -ATOM 285 H 1 1 6.392 6.078 5.006 0.00 0.00 0 -ATOM 286 O 1 1 3.196 6.589 4.544 0.00 0.00 0 -ATOM 287 H 1 1 3.460 6.307 3.607 0.00 0.00 0 -ATOM 288 H 1 1 4.062 6.259 4.940 0.00 0.00 0 -END -TITLE Step: 740 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.325 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.324 -6.726 -5.575 0.00 0.00 0 -ATOM 2 H 1 1 -4.681 -6.083 -5.251 0.00 0.00 0 -ATOM 3 H 1 1 -6.175 -6.303 -5.165 0.00 0.00 0 -ATOM 4 O 1 1 -3.551 -5.008 -4.667 0.00 0.00 0 -ATOM 5 H 1 1 -3.138 -4.972 -3.737 0.00 0.00 0 -ATOM 6 H 1 1 -3.763 -4.111 -4.988 0.00 0.00 0 -ATOM 7 O 1 1 -5.192 -6.306 -1.288 0.00 0.00 0 -ATOM 8 H 1 1 -6.103 -5.999 -1.507 0.00 0.00 0 -ATOM 9 H 1 1 -5.250 -6.580 -0.254 0.00 0.00 0 -ATOM 10 O 1 1 -3.132 -4.962 -2.036 0.00 0.00 0 -ATOM 11 H 1 1 -3.932 -5.518 -1.707 0.00 0.00 0 -ATOM 12 H 1 1 -3.535 -4.109 -1.873 0.00 0.00 0 -ATOM 13 O 1 1 -3.636 -2.402 -5.373 0.00 0.00 0 -ATOM 14 H 1 1 -2.786 -1.923 -5.155 0.00 0.00 0 -ATOM 15 H 1 1 -3.620 -2.241 -6.384 0.00 0.00 0 -ATOM 16 O 1 1 -5.866 -1.040 -4.669 0.00 0.00 0 -ATOM 17 H 1 1 -5.023 -1.581 -4.780 0.00 0.00 0 -ATOM 18 H 1 1 -5.903 -0.932 -3.713 0.00 0.00 0 -ATOM 19 O 1 1 -3.635 -2.439 -1.390 0.00 0.00 0 -ATOM 20 H 1 1 -2.715 -2.136 -1.480 0.00 0.00 0 -ATOM 21 H 1 1 -3.662 -2.399 -0.402 0.00 0.00 0 -ATOM 22 O 1 1 -5.799 -0.959 -2.004 0.00 0.00 0 -ATOM 23 H 1 1 -5.027 -1.484 -1.598 0.00 0.00 0 -ATOM 24 H 1 1 -6.420 -1.677 -1.711 0.00 0.00 0 -ATOM 25 O 1 1 -1.303 -6.563 -5.491 0.00 0.00 0 -ATOM 26 H 1 1 -2.076 -6.005 -5.279 0.00 0.00 0 -ATOM 27 H 1 1 -1.169 -6.321 -6.471 0.00 0.00 0 -ATOM 28 O 1 1 1.078 -5.339 -4.662 0.00 0.00 0 -ATOM 29 H 1 1 0.300 -5.849 -4.662 0.00 0.00 0 -ATOM 30 H 1 1 1.182 -5.396 -3.688 0.00 0.00 0 -ATOM 31 O 1 1 -1.044 -6.685 -1.401 0.00 0.00 0 -ATOM 32 H 1 1 -1.722 -6.034 -1.688 0.00 0.00 0 -ATOM 33 H 1 1 -1.182 -6.634 -0.413 0.00 0.00 0 -ATOM 34 O 1 1 1.383 -5.275 -2.103 0.00 0.00 0 -ATOM 35 H 1 1 0.689 -5.752 -1.603 0.00 0.00 0 -ATOM 36 H 1 1 2.155 -5.739 -1.755 0.00 0.00 0 -ATOM 37 O 1 1 1.032 -2.565 -5.228 0.00 0.00 0 -ATOM 38 H 1 1 1.138 -3.481 -4.913 0.00 0.00 0 -ATOM 39 H 1 1 1.078 -2.716 -6.211 0.00 0.00 0 -ATOM 40 O 1 1 -1.394 -1.124 -4.513 0.00 0.00 0 -ATOM 41 H 1 1 -0.549 -1.515 -4.590 0.00 0.00 0 -ATOM 42 H 1 1 -1.445 -1.243 -3.526 0.00 0.00 0 -ATOM 43 O 1 1 1.361 -2.786 -1.295 0.00 0.00 0 -ATOM 44 H 1 1 1.415 -3.752 -1.524 0.00 0.00 0 -ATOM 45 H 1 1 2.288 -2.469 -1.497 0.00 0.00 0 -ATOM 46 O 1 1 -1.054 -1.562 -1.845 0.00 0.00 0 -ATOM 47 H 1 1 -0.132 -1.908 -1.640 0.00 0.00 0 -ATOM 48 H 1 1 -0.880 -0.621 -1.596 0.00 0.00 0 -ATOM 49 O 1 1 3.567 -6.166 -5.525 0.00 0.00 0 -ATOM 50 H 1 1 2.683 -5.902 -5.247 0.00 0.00 0 -ATOM 51 H 1 1 3.430 -6.064 -6.542 0.00 0.00 0 -ATOM 52 O 1 1 6.090 -5.312 -4.687 0.00 0.00 0 -ATOM 53 H 1 1 5.150 -5.691 -4.906 0.00 0.00 0 -ATOM 54 H 1 1 6.014 -4.343 -4.879 0.00 0.00 0 -ATOM 55 O 1 1 3.343 -6.662 -1.232 0.00 0.00 0 -ATOM 56 H 1 1 3.332 -7.554 -1.448 0.00 0.00 0 -ATOM 57 H 1 1 3.312 -6.757 -0.206 0.00 0.00 0 -ATOM 58 O 1 1 5.993 -5.509 -1.970 0.00 0.00 0 -ATOM 59 H 1 1 5.996 -5.388 -2.952 0.00 0.00 0 -ATOM 60 H 1 1 5.107 -5.927 -1.782 0.00 0.00 0 -ATOM 61 O 1 1 5.634 -2.267 -5.715 0.00 0.00 0 -ATOM 62 H 1 1 6.391 -1.842 -5.260 0.00 0.00 0 -ATOM 63 H 1 1 4.876 -1.801 -5.470 0.00 0.00 0 -ATOM 64 O 1 1 3.366 -1.202 -4.681 0.00 0.00 0 -ATOM 65 H 1 1 2.425 -1.574 -4.743 0.00 0.00 0 -ATOM 66 H 1 1 3.384 -1.516 -3.771 0.00 0.00 0 -ATOM 67 O 1 1 6.193 -2.853 -1.092 0.00 0.00 0 -ATOM 68 H 1 1 6.181 -3.745 -1.318 0.00 0.00 0 -ATOM 69 H 1 1 5.781 -2.954 -0.223 0.00 0.00 0 -ATOM 70 O 1 1 3.642 -1.542 -2.058 0.00 0.00 0 -ATOM 71 H 1 1 4.363 -1.994 -1.716 0.00 0.00 0 -ATOM 72 H 1 1 3.701 -0.690 -1.603 0.00 0.00 0 -ATOM 73 O 1 1 -5.807 1.565 -5.401 0.00 0.00 0 -ATOM 74 H 1 1 -5.827 0.619 -5.142 0.00 0.00 0 -ATOM 75 H 1 1 -5.648 1.364 -6.423 0.00 0.00 0 -ATOM 76 O 1 1 -3.476 2.825 -4.360 0.00 0.00 0 -ATOM 77 H 1 1 -4.157 2.217 -4.722 0.00 0.00 0 -ATOM 78 H 1 1 -2.635 2.365 -4.708 0.00 0.00 0 -ATOM 79 O 1 1 -5.955 1.512 -1.139 0.00 0.00 0 -ATOM 80 H 1 1 -5.915 0.606 -1.531 0.00 0.00 0 -ATOM 81 H 1 1 -6.801 1.821 -1.474 0.00 0.00 0 -ATOM 82 O 1 1 -3.066 3.010 -1.755 0.00 0.00 0 -ATOM 83 H 1 1 -3.396 3.067 -2.669 0.00 0.00 0 -ATOM 84 H 1 1 -3.937 2.699 -1.412 0.00 0.00 0 -ATOM 85 O 1 1 -3.156 5.286 -5.146 0.00 0.00 0 -ATOM 86 H 1 1 -3.209 4.308 -4.897 0.00 0.00 0 -ATOM 87 H 1 1 -4.060 5.530 -4.979 0.00 0.00 0 -ATOM 88 O 1 1 -5.615 6.310 -4.762 0.00 0.00 0 -ATOM 89 H 1 1 -5.580 7.241 -5.061 0.00 0.00 0 -ATOM 90 H 1 1 -5.528 6.305 -3.825 0.00 0.00 0 -ATOM 91 O 1 1 -3.021 5.456 -0.814 0.00 0.00 0 -ATOM 92 H 1 1 -2.927 4.532 -1.211 0.00 0.00 0 -ATOM 93 H 1 1 -2.134 5.790 -1.115 0.00 0.00 0 -ATOM 94 O 1 1 -5.384 6.740 -2.096 0.00 0.00 0 -ATOM 95 H 1 1 -5.309 7.714 -1.857 0.00 0.00 0 -ATOM 96 H 1 1 -4.688 6.308 -1.516 0.00 0.00 0 -ATOM 97 O 1 1 -1.573 1.379 -5.316 0.00 0.00 0 -ATOM 98 H 1 1 -1.494 0.483 -4.878 0.00 0.00 0 -ATOM 99 H 1 1 -1.417 1.118 -6.255 0.00 0.00 0 -ATOM 100 O 1 1 0.858 2.496 -4.912 0.00 0.00 0 -ATOM 101 H 1 1 -0.059 2.220 -5.118 0.00 0.00 0 -ATOM 102 H 1 1 0.873 3.446 -5.286 0.00 0.00 0 -ATOM 103 O 1 1 -1.010 1.162 -1.439 0.00 0.00 0 -ATOM 104 H 1 1 -1.688 1.869 -1.718 0.00 0.00 0 -ATOM 105 H 1 1 -0.216 1.645 -1.716 0.00 0.00 0 -ATOM 106 O 1 1 1.364 2.301 -2.082 0.00 0.00 0 -ATOM 107 H 1 1 1.398 2.391 -3.068 0.00 0.00 0 -ATOM 108 H 1 1 1.530 3.240 -1.858 0.00 0.00 0 -ATOM 109 O 1 1 1.268 5.148 -5.359 0.00 0.00 0 -ATOM 110 H 1 1 0.597 5.603 -4.902 0.00 0.00 0 -ATOM 111 H 1 1 2.094 5.700 -5.059 0.00 0.00 0 -ATOM 112 O 1 1 -0.928 6.661 -4.497 0.00 0.00 0 -ATOM 113 H 1 1 -1.032 7.617 -4.860 0.00 0.00 0 -ATOM 114 H 1 1 -1.703 6.212 -4.826 0.00 0.00 0 -ATOM 115 O 1 1 1.457 4.840 -1.409 0.00 0.00 0 -ATOM 116 H 1 1 0.675 5.372 -1.678 0.00 0.00 0 -ATOM 117 H 1 1 1.325 5.011 -0.484 0.00 0.00 0 -ATOM 118 O 1 1 -0.599 6.423 -1.910 0.00 0.00 0 -ATOM 119 H 1 1 -0.707 7.372 -1.662 0.00 0.00 0 -ATOM 120 H 1 1 -0.767 6.552 -2.855 0.00 0.00 0 -ATOM 121 O 1 1 3.605 1.435 -5.347 0.00 0.00 0 -ATOM 122 H 1 1 3.617 0.515 -4.906 0.00 0.00 0 -ATOM 123 H 1 1 2.649 1.624 -5.196 0.00 0.00 0 -ATOM 124 O 1 1 5.585 2.968 -4.616 0.00 0.00 0 -ATOM 125 H 1 1 6.412 2.508 -4.908 0.00 0.00 0 -ATOM 126 H 1 1 4.843 2.442 -4.990 0.00 0.00 0 -ATOM 127 O 1 1 3.454 1.062 -1.030 0.00 0.00 0 -ATOM 128 H 1 1 2.676 1.377 -1.541 0.00 0.00 0 -ATOM 129 H 1 1 4.149 1.595 -1.512 0.00 0.00 0 -ATOM 130 O 1 1 5.345 2.434 -2.140 0.00 0.00 0 -ATOM 131 H 1 1 5.441 2.665 -3.094 0.00 0.00 0 -ATOM 132 H 1 1 5.537 3.365 -1.902 0.00 0.00 0 -ATOM 133 O 1 1 5.625 5.475 -5.443 0.00 0.00 0 -ATOM 134 H 1 1 6.472 5.808 -5.111 0.00 0.00 0 -ATOM 135 H 1 1 5.747 4.590 -5.082 0.00 0.00 0 -ATOM 136 O 1 1 3.471 6.793 -4.761 0.00 0.00 0 -ATOM 137 H 1 1 3.471 7.734 -5.105 0.00 0.00 0 -ATOM 138 H 1 1 4.284 6.388 -5.142 0.00 0.00 0 -ATOM 139 O 1 1 5.802 5.117 -1.528 0.00 0.00 0 -ATOM 140 H 1 1 6.536 5.702 -1.755 0.00 0.00 0 -ATOM 141 H 1 1 4.974 5.623 -1.844 0.00 0.00 0 -ATOM 142 O 1 1 3.543 6.288 -2.013 0.00 0.00 0 -ATOM 143 H 1 1 2.750 5.653 -1.835 0.00 0.00 0 -ATOM 144 H 1 1 3.373 6.394 -2.981 0.00 0.00 0 -ATOM 145 O 1 1 -5.628 -6.873 1.109 0.00 0.00 0 -ATOM 146 H 1 1 -6.421 -6.406 1.493 0.00 0.00 0 -ATOM 147 H 1 1 -5.678 -7.751 1.542 0.00 0.00 0 -ATOM 148 O 1 1 -3.365 -4.999 1.660 0.00 0.00 0 -ATOM 149 H 1 1 -4.158 -5.510 1.389 0.00 0.00 0 -ATOM 150 H 1 1 -2.635 -5.594 1.420 0.00 0.00 0 -ATOM 151 O 1 1 -5.312 -6.417 5.211 0.00 0.00 0 -ATOM 152 H 1 1 -5.152 -6.499 6.202 0.00 0.00 0 -ATOM 153 H 1 1 -6.188 -6.002 5.186 0.00 0.00 0 -ATOM 154 O 1 1 -3.218 -4.881 4.303 0.00 0.00 0 -ATOM 155 H 1 1 -3.239 -4.713 3.356 0.00 0.00 0 -ATOM 156 H 1 1 -4.010 -5.409 4.453 0.00 0.00 0 -ATOM 157 O 1 1 -3.611 -2.255 1.167 0.00 0.00 0 -ATOM 158 H 1 1 -3.357 -3.150 1.447 0.00 0.00 0 -ATOM 159 H 1 1 -2.883 -1.772 1.607 0.00 0.00 0 -ATOM 160 O 1 1 -5.978 -1.495 1.851 0.00 0.00 0 -ATOM 161 H 1 1 -5.201 -1.851 1.473 0.00 0.00 0 -ATOM 162 H 1 1 -5.750 -0.574 1.829 0.00 0.00 0 -ATOM 163 O 1 1 -3.450 -2.401 5.416 0.00 0.00 0 -ATOM 164 H 1 1 -3.335 -3.366 5.090 0.00 0.00 0 -ATOM 165 H 1 1 -2.523 -2.150 5.337 0.00 0.00 0 -ATOM 166 O 1 1 -5.894 -1.504 4.671 0.00 0.00 0 -ATOM 167 H 1 1 -5.755 -1.564 3.726 0.00 0.00 0 -ATOM 168 H 1 1 -4.971 -1.829 5.021 0.00 0.00 0 -ATOM 169 O 1 1 -1.224 -6.569 1.244 0.00 0.00 0 -ATOM 170 H 1 1 -0.338 -6.240 1.545 0.00 0.00 0 -ATOM 171 H 1 1 -1.216 -7.479 1.613 0.00 0.00 0 -ATOM 172 O 1 1 1.198 -5.320 1.784 0.00 0.00 0 -ATOM 173 H 1 1 1.272 -5.180 2.763 0.00 0.00 0 -ATOM 174 H 1 1 2.092 -5.779 1.619 0.00 0.00 0 -ATOM 175 O 1 1 -1.202 -6.213 5.303 0.00 0.00 0 -ATOM 176 H 1 1 -1.946 -5.861 4.812 0.00 0.00 0 -ATOM 177 H 1 1 -1.159 -7.149 4.917 0.00 0.00 0 -ATOM 178 O 1 1 1.150 -5.202 4.549 0.00 0.00 0 -ATOM 179 H 1 1 0.308 -5.580 4.858 0.00 0.00 0 -ATOM 180 H 1 1 1.122 -4.268 4.949 0.00 0.00 0 -ATOM 181 O 1 1 0.877 -2.583 1.257 0.00 0.00 0 -ATOM 182 H 1 1 1.148 -2.724 0.261 0.00 0.00 0 -ATOM 183 H 1 1 0.781 -3.477 1.492 0.00 0.00 0 -ATOM 184 O 1 1 -1.353 -1.455 2.231 0.00 0.00 0 -ATOM 185 H 1 1 -0.592 -1.781 1.757 0.00 0.00 0 -ATOM 186 H 1 1 -1.161 -0.534 1.927 0.00 0.00 0 -ATOM 187 O 1 1 0.867 -2.860 5.585 0.00 0.00 0 -ATOM 188 H 1 1 0.036 -2.326 5.280 0.00 0.00 0 -ATOM 189 H 1 1 1.473 -2.201 5.151 0.00 0.00 0 -ATOM 190 O 1 1 -1.061 -1.376 4.777 0.00 0.00 0 -ATOM 191 H 1 1 -1.480 -1.384 3.848 0.00 0.00 0 -ATOM 192 H 1 1 -1.102 -0.367 4.947 0.00 0.00 0 -ATOM 193 O 1 1 3.404 -6.938 1.424 0.00 0.00 0 -ATOM 194 H 1 1 4.311 -6.506 1.713 0.00 0.00 0 -ATOM 195 H 1 1 3.512 -7.883 1.691 0.00 0.00 0 -ATOM 196 O 1 1 5.621 -5.621 2.211 0.00 0.00 0 -ATOM 197 H 1 1 5.607 -5.443 3.185 0.00 0.00 0 -ATOM 198 H 1 1 5.480 -4.689 1.957 0.00 0.00 0 -ATOM 199 O 1 1 3.391 -6.267 5.229 0.00 0.00 0 -ATOM 200 H 1 1 2.641 -5.822 4.815 0.00 0.00 0 -ATOM 201 H 1 1 3.238 -7.238 4.951 0.00 0.00 0 -ATOM 202 O 1 1 5.725 -5.255 4.784 0.00 0.00 0 -ATOM 203 H 1 1 4.949 -5.748 5.112 0.00 0.00 0 -ATOM 204 H 1 1 5.435 -4.343 4.944 0.00 0.00 0 -ATOM 205 O 1 1 5.231 -2.945 1.309 0.00 0.00 0 -ATOM 206 H 1 1 5.893 -2.473 1.888 0.00 0.00 0 -ATOM 207 H 1 1 4.490 -2.297 1.433 0.00 0.00 0 -ATOM 208 O 1 1 3.107 -1.389 1.985 0.00 0.00 0 -ATOM 209 H 1 1 2.210 -1.745 1.760 0.00 0.00 0 -ATOM 210 H 1 1 2.888 -1.254 2.963 0.00 0.00 0 -ATOM 211 O 1 1 5.230 -2.548 5.120 0.00 0.00 0 -ATOM 212 H 1 1 5.378 -2.367 6.161 0.00 0.00 0 -ATOM 213 H 1 1 6.118 -2.180 4.854 0.00 0.00 0 -ATOM 214 O 1 1 2.928 -1.158 4.668 0.00 0.00 0 -ATOM 215 H 1 1 3.731 -1.667 4.802 0.00 0.00 0 -ATOM 216 H 1 1 3.193 -0.250 4.917 0.00 0.00 0 -ATOM 217 O 1 1 -5.572 1.100 1.377 0.00 0.00 0 -ATOM 218 H 1 1 -5.613 1.267 0.397 0.00 0.00 0 -ATOM 219 H 1 1 -6.379 1.566 1.680 0.00 0.00 0 -ATOM 220 O 1 1 -3.380 2.452 2.243 0.00 0.00 0 -ATOM 221 H 1 1 -4.135 1.888 1.959 0.00 0.00 0 -ATOM 222 H 1 1 -2.620 1.931 1.837 0.00 0.00 0 -ATOM 223 O 1 1 -5.634 1.161 5.385 0.00 0.00 0 -ATOM 224 H 1 1 -5.775 0.202 5.158 0.00 0.00 0 -ATOM 225 H 1 1 -6.368 1.615 4.980 0.00 0.00 0 -ATOM 226 O 1 1 -3.571 2.958 4.779 0.00 0.00 0 -ATOM 227 H 1 1 -3.473 2.800 3.762 0.00 0.00 0 -ATOM 228 H 1 1 -4.206 2.273 5.016 0.00 0.00 0 -ATOM 229 O 1 1 -3.385 5.164 1.847 0.00 0.00 0 -ATOM 230 H 1 1 -3.190 5.346 0.928 0.00 0.00 0 -ATOM 231 H 1 1 -3.267 4.193 1.874 0.00 0.00 0 -ATOM 232 O 1 1 -5.880 6.268 2.186 0.00 0.00 0 -ATOM 233 H 1 1 -4.995 5.840 2.069 0.00 0.00 0 -ATOM 234 H 1 1 -5.900 6.304 3.174 0.00 0.00 0 -ATOM 235 O 1 1 -3.164 5.482 5.611 0.00 0.00 0 -ATOM 236 H 1 1 -3.214 5.285 6.552 0.00 0.00 0 -ATOM 237 H 1 1 -3.351 4.580 5.270 0.00 0.00 0 -ATOM 238 O 1 1 -5.500 6.572 4.784 0.00 0.00 0 -ATOM 239 H 1 1 -5.483 7.601 4.963 0.00 0.00 0 -ATOM 240 H 1 1 -4.597 6.386 5.025 0.00 0.00 0 -ATOM 241 O 1 1 -1.233 0.884 1.229 0.00 0.00 0 -ATOM 242 H 1 1 -1.176 0.876 0.232 0.00 0.00 0 -ATOM 243 H 1 1 -0.324 1.481 1.382 0.00 0.00 0 -ATOM 244 O 1 1 0.865 2.322 1.886 0.00 0.00 0 -ATOM 245 H 1 1 0.812 2.242 2.805 0.00 0.00 0 -ATOM 246 H 1 1 1.855 2.060 1.674 0.00 0.00 0 -ATOM 247 O 1 1 -1.419 1.302 5.273 0.00 0.00 0 -ATOM 248 H 1 1 -2.080 1.977 5.052 0.00 0.00 0 -ATOM 249 H 1 1 -0.585 1.759 4.934 0.00 0.00 0 -ATOM 250 O 1 1 0.905 2.558 4.550 0.00 0.00 0 -ATOM 251 H 1 1 1.069 3.509 4.805 0.00 0.00 0 -ATOM 252 H 1 1 1.801 2.223 4.867 0.00 0.00 0 -ATOM 253 O 1 1 1.122 5.040 1.249 0.00 0.00 0 -ATOM 254 H 1 1 0.896 4.143 1.545 0.00 0.00 0 -ATOM 255 H 1 1 0.447 5.595 1.693 0.00 0.00 0 -ATOM 256 O 1 1 -1.251 6.561 2.179 0.00 0.00 0 -ATOM 257 H 1 1 -2.132 6.071 2.127 0.00 0.00 0 -ATOM 258 H 1 1 -1.147 6.671 3.120 0.00 0.00 0 -ATOM 259 O 1 1 1.170 5.065 5.289 0.00 0.00 0 -ATOM 260 H 1 1 1.207 5.294 6.229 0.00 0.00 0 -ATOM 261 H 1 1 1.808 5.793 5.023 0.00 0.00 0 -ATOM 262 O 1 1 -1.130 6.729 4.644 0.00 0.00 0 -ATOM 263 H 1 1 -1.942 6.411 5.044 0.00 0.00 0 -ATOM 264 H 1 1 -0.519 5.915 4.823 0.00 0.00 0 -ATOM 265 O 1 1 3.572 1.229 1.478 0.00 0.00 0 -ATOM 266 H 1 1 3.553 1.228 0.520 0.00 0.00 0 -ATOM 267 H 1 1 3.445 0.281 1.565 0.00 0.00 0 -ATOM 268 O 1 1 5.826 2.455 2.138 0.00 0.00 0 -ATOM 269 H 1 1 5.011 1.916 2.012 0.00 0.00 0 -ATOM 270 H 1 1 5.599 3.289 1.618 0.00 0.00 0 -ATOM 271 O 1 1 3.376 1.801 5.365 0.00 0.00 0 -ATOM 272 H 1 1 3.533 1.687 6.378 0.00 0.00 0 -ATOM 273 H 1 1 4.319 2.183 5.156 0.00 0.00 0 -ATOM 274 O 1 1 5.734 2.678 4.647 0.00 0.00 0 -ATOM 275 H 1 1 5.740 2.623 3.647 0.00 0.00 0 -ATOM 276 H 1 1 5.863 3.632 4.762 0.00 0.00 0 -ATOM 277 O 1 1 5.658 4.850 0.918 0.00 0.00 0 -ATOM 278 H 1 1 5.829 4.925 -0.047 0.00 0.00 0 -ATOM 279 H 1 1 6.393 5.388 1.260 0.00 0.00 0 -ATOM 280 O 1 1 3.574 6.078 1.917 0.00 0.00 0 -ATOM 281 H 1 1 2.733 5.654 1.674 0.00 0.00 0 -ATOM 282 H 1 1 4.325 5.548 1.442 0.00 0.00 0 -ATOM 283 O 1 1 5.492 5.741 5.288 0.00 0.00 0 -ATOM 284 H 1 1 5.646 5.590 6.293 0.00 0.00 0 -ATOM 285 H 1 1 6.387 6.024 4.991 0.00 0.00 0 -ATOM 286 O 1 1 3.175 6.588 4.557 0.00 0.00 0 -ATOM 287 H 1 1 3.489 6.302 3.614 0.00 0.00 0 -ATOM 288 H 1 1 4.060 6.272 5.026 0.00 0.00 0 -END -TITLE Step: 750 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.328 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.344 -6.725 -5.576 0.00 0.00 0 -ATOM 2 H 1 1 -4.667 -6.099 -5.178 0.00 0.00 0 -ATOM 3 H 1 1 -6.124 -6.314 -5.163 0.00 0.00 0 -ATOM 4 O 1 1 -3.556 -4.992 -4.675 0.00 0.00 0 -ATOM 5 H 1 1 -3.151 -5.028 -3.770 0.00 0.00 0 -ATOM 6 H 1 1 -3.814 -4.084 -4.953 0.00 0.00 0 -ATOM 7 O 1 1 -5.202 -6.315 -1.279 0.00 0.00 0 -ATOM 8 H 1 1 -6.100 -5.994 -1.502 0.00 0.00 0 -ATOM 9 H 1 1 -5.271 -6.572 -0.291 0.00 0.00 0 -ATOM 10 O 1 1 -3.141 -4.972 -2.021 0.00 0.00 0 -ATOM 11 H 1 1 -3.956 -5.571 -1.728 0.00 0.00 0 -ATOM 12 H 1 1 -3.540 -4.096 -1.844 0.00 0.00 0 -ATOM 13 O 1 1 -3.640 -2.412 -5.384 0.00 0.00 0 -ATOM 14 H 1 1 -2.872 -1.927 -5.125 0.00 0.00 0 -ATOM 15 H 1 1 -3.630 -2.246 -6.335 0.00 0.00 0 -ATOM 16 O 1 1 -5.858 -1.030 -4.675 0.00 0.00 0 -ATOM 17 H 1 1 -5.099 -1.564 -4.753 0.00 0.00 0 -ATOM 18 H 1 1 -5.897 -0.950 -3.687 0.00 0.00 0 -ATOM 19 O 1 1 -3.629 -2.438 -1.396 0.00 0.00 0 -ATOM 20 H 1 1 -2.702 -2.202 -1.533 0.00 0.00 0 -ATOM 21 H 1 1 -3.679 -2.408 -0.383 0.00 0.00 0 -ATOM 22 O 1 1 -5.807 -0.967 -1.995 0.00 0.00 0 -ATOM 23 H 1 1 -5.027 -1.492 -1.622 0.00 0.00 0 -ATOM 24 H 1 1 -6.419 -1.741 -1.729 0.00 0.00 0 -ATOM 25 O 1 1 -1.296 -6.563 -5.475 0.00 0.00 0 -ATOM 26 H 1 1 -2.020 -5.981 -5.294 0.00 0.00 0 -ATOM 27 H 1 1 -1.204 -6.392 -6.473 0.00 0.00 0 -ATOM 28 O 1 1 1.092 -5.326 -4.662 0.00 0.00 0 -ATOM 29 H 1 1 0.296 -5.863 -4.698 0.00 0.00 0 -ATOM 30 H 1 1 1.192 -5.387 -3.717 0.00 0.00 0 -ATOM 31 O 1 1 -1.027 -6.675 -1.424 0.00 0.00 0 -ATOM 32 H 1 1 -1.720 -6.012 -1.757 0.00 0.00 0 -ATOM 33 H 1 1 -1.199 -6.610 -0.402 0.00 0.00 0 -ATOM 34 O 1 1 1.388 -5.262 -2.106 0.00 0.00 0 -ATOM 35 H 1 1 0.701 -5.709 -1.624 0.00 0.00 0 -ATOM 36 H 1 1 2.172 -5.811 -1.749 0.00 0.00 0 -ATOM 37 O 1 1 1.035 -2.568 -5.211 0.00 0.00 0 -ATOM 38 H 1 1 1.175 -3.461 -4.907 0.00 0.00 0 -ATOM 39 H 1 1 1.141 -2.750 -6.193 0.00 0.00 0 -ATOM 40 O 1 1 -1.395 -1.130 -4.505 0.00 0.00 0 -ATOM 41 H 1 1 -0.519 -1.573 -4.619 0.00 0.00 0 -ATOM 42 H 1 1 -1.468 -1.279 -3.583 0.00 0.00 0 -ATOM 43 O 1 1 1.370 -2.792 -1.296 0.00 0.00 0 -ATOM 44 H 1 1 1.407 -3.813 -1.526 0.00 0.00 0 -ATOM 45 H 1 1 2.278 -2.437 -1.518 0.00 0.00 0 -ATOM 46 O 1 1 -1.057 -1.550 -1.861 0.00 0.00 0 -ATOM 47 H 1 1 -0.186 -1.896 -1.611 0.00 0.00 0 -ATOM 48 H 1 1 -0.881 -0.614 -1.618 0.00 0.00 0 -ATOM 49 O 1 1 3.582 -6.170 -5.530 0.00 0.00 0 -ATOM 50 H 1 1 2.683 -5.824 -5.255 0.00 0.00 0 -ATOM 51 H 1 1 3.421 -6.054 -6.548 0.00 0.00 0 -ATOM 52 O 1 1 6.094 -5.307 -4.688 0.00 0.00 0 -ATOM 53 H 1 1 5.200 -5.645 -4.939 0.00 0.00 0 -ATOM 54 H 1 1 5.986 -4.395 -4.822 0.00 0.00 0 -ATOM 55 O 1 1 3.347 -6.667 -1.233 0.00 0.00 0 -ATOM 56 H 1 1 3.382 -7.616 -1.408 0.00 0.00 0 -ATOM 57 H 1 1 3.345 -6.742 -0.275 0.00 0.00 0 -ATOM 58 O 1 1 6.007 -5.517 -1.970 0.00 0.00 0 -ATOM 59 H 1 1 6.056 -5.454 -2.922 0.00 0.00 0 -ATOM 60 H 1 1 5.144 -5.880 -1.831 0.00 0.00 0 -ATOM 61 O 1 1 5.642 -2.269 -5.722 0.00 0.00 0 -ATOM 62 H 1 1 6.358 -1.803 -5.252 0.00 0.00 0 -ATOM 63 H 1 1 4.872 -1.738 -5.463 0.00 0.00 0 -ATOM 64 O 1 1 3.358 -1.199 -4.672 0.00 0.00 0 -ATOM 65 H 1 1 2.438 -1.539 -4.791 0.00 0.00 0 -ATOM 66 H 1 1 3.386 -1.496 -3.689 0.00 0.00 0 -ATOM 67 O 1 1 6.192 -2.861 -1.084 0.00 0.00 0 -ATOM 68 H 1 1 6.195 -3.792 -1.359 0.00 0.00 0 -ATOM 69 H 1 1 5.865 -2.955 -0.210 0.00 0.00 0 -ATOM 70 O 1 1 3.619 -1.523 -2.075 0.00 0.00 0 -ATOM 71 H 1 1 4.450 -1.996 -1.714 0.00 0.00 0 -ATOM 72 H 1 1 3.681 -0.640 -1.596 0.00 0.00 0 -ATOM 73 O 1 1 -5.813 1.560 -5.407 0.00 0.00 0 -ATOM 74 H 1 1 -5.906 0.590 -5.110 0.00 0.00 0 -ATOM 75 H 1 1 -5.700 1.398 -6.365 0.00 0.00 0 -ATOM 76 O 1 1 -3.464 2.836 -4.369 0.00 0.00 0 -ATOM 77 H 1 1 -4.150 2.255 -4.640 0.00 0.00 0 -ATOM 78 H 1 1 -2.607 2.371 -4.777 0.00 0.00 0 -ATOM 79 O 1 1 -5.942 1.514 -1.141 0.00 0.00 0 -ATOM 80 H 1 1 -5.985 0.563 -1.491 0.00 0.00 0 -ATOM 81 H 1 1 -6.873 1.778 -1.524 0.00 0.00 0 -ATOM 82 O 1 1 -3.071 3.016 -1.758 0.00 0.00 0 -ATOM 83 H 1 1 -3.401 2.995 -2.670 0.00 0.00 0 -ATOM 84 H 1 1 -3.947 2.718 -1.487 0.00 0.00 0 -ATOM 85 O 1 1 -3.150 5.287 -5.136 0.00 0.00 0 -ATOM 86 H 1 1 -3.251 4.342 -4.907 0.00 0.00 0 -ATOM 87 H 1 1 -4.107 5.504 -5.026 0.00 0.00 0 -ATOM 88 O 1 1 -5.610 6.306 -4.759 0.00 0.00 0 -ATOM 89 H 1 1 -5.565 7.276 -5.112 0.00 0.00 0 -ATOM 90 H 1 1 -5.553 6.342 -3.750 0.00 0.00 0 -ATOM 91 O 1 1 -3.025 5.450 -0.822 0.00 0.00 0 -ATOM 92 H 1 1 -2.919 4.535 -1.188 0.00 0.00 0 -ATOM 93 H 1 1 -2.145 5.785 -1.160 0.00 0.00 0 -ATOM 94 O 1 1 -5.390 6.731 -2.086 0.00 0.00 0 -ATOM 95 H 1 1 -5.348 7.669 -1.812 0.00 0.00 0 -ATOM 96 H 1 1 -4.681 6.373 -1.512 0.00 0.00 0 -ATOM 97 O 1 1 -1.568 1.375 -5.306 0.00 0.00 0 -ATOM 98 H 1 1 -1.532 0.441 -4.881 0.00 0.00 0 -ATOM 99 H 1 1 -1.412 1.139 -6.275 0.00 0.00 0 -ATOM 100 O 1 1 0.863 2.505 -4.907 0.00 0.00 0 -ATOM 101 H 1 1 -0.074 2.171 -5.131 0.00 0.00 0 -ATOM 102 H 1 1 0.911 3.446 -5.269 0.00 0.00 0 -ATOM 103 O 1 1 -1.030 1.169 -1.435 0.00 0.00 0 -ATOM 104 H 1 1 -1.685 1.885 -1.692 0.00 0.00 0 -ATOM 105 H 1 1 -0.181 1.632 -1.766 0.00 0.00 0 -ATOM 106 O 1 1 1.363 2.293 -2.091 0.00 0.00 0 -ATOM 107 H 1 1 1.413 2.394 -3.118 0.00 0.00 0 -ATOM 108 H 1 1 1.519 3.241 -1.881 0.00 0.00 0 -ATOM 109 O 1 1 1.268 5.157 -5.368 0.00 0.00 0 -ATOM 110 H 1 1 0.546 5.596 -4.891 0.00 0.00 0 -ATOM 111 H 1 1 2.014 5.687 -5.129 0.00 0.00 0 -ATOM 112 O 1 1 -0.932 6.661 -4.505 0.00 0.00 0 -ATOM 113 H 1 1 -1.052 7.519 -4.905 0.00 0.00 0 -ATOM 114 H 1 1 -1.722 6.236 -4.810 0.00 0.00 0 -ATOM 115 O 1 1 1.456 4.845 -1.412 0.00 0.00 0 -ATOM 116 H 1 1 0.693 5.433 -1.693 0.00 0.00 0 -ATOM 117 H 1 1 1.311 5.025 -0.457 0.00 0.00 0 -ATOM 118 O 1 1 -0.588 6.423 -1.934 0.00 0.00 0 -ATOM 119 H 1 1 -0.711 7.408 -1.636 0.00 0.00 0 -ATOM 120 H 1 1 -0.783 6.561 -2.951 0.00 0.00 0 -ATOM 121 O 1 1 3.600 1.429 -5.339 0.00 0.00 0 -ATOM 122 H 1 1 3.612 0.514 -4.920 0.00 0.00 0 -ATOM 123 H 1 1 2.679 1.575 -5.216 0.00 0.00 0 -ATOM 124 O 1 1 5.590 2.968 -4.618 0.00 0.00 0 -ATOM 125 H 1 1 6.426 2.533 -4.944 0.00 0.00 0 -ATOM 126 H 1 1 4.849 2.434 -5.016 0.00 0.00 0 -ATOM 127 O 1 1 3.450 1.054 -1.023 0.00 0.00 0 -ATOM 128 H 1 1 2.696 1.443 -1.533 0.00 0.00 0 -ATOM 129 H 1 1 4.187 1.609 -1.504 0.00 0.00 0 -ATOM 130 O 1 1 5.366 2.428 -2.141 0.00 0.00 0 -ATOM 131 H 1 1 5.409 2.673 -3.153 0.00 0.00 0 -ATOM 132 H 1 1 5.543 3.366 -1.854 0.00 0.00 0 -ATOM 133 O 1 1 5.624 5.463 -5.431 0.00 0.00 0 -ATOM 134 H 1 1 6.546 5.827 -5.198 0.00 0.00 0 -ATOM 135 H 1 1 5.724 4.565 -5.080 0.00 0.00 0 -ATOM 136 O 1 1 3.483 6.791 -4.738 0.00 0.00 0 -ATOM 137 H 1 1 3.531 7.696 -5.089 0.00 0.00 0 -ATOM 138 H 1 1 4.253 6.426 -5.130 0.00 0.00 0 -ATOM 139 O 1 1 5.800 5.109 -1.540 0.00 0.00 0 -ATOM 140 H 1 1 6.582 5.679 -1.826 0.00 0.00 0 -ATOM 141 H 1 1 4.985 5.572 -1.792 0.00 0.00 0 -ATOM 142 O 1 1 3.540 6.294 -2.026 0.00 0.00 0 -ATOM 143 H 1 1 2.790 5.654 -1.898 0.00 0.00 0 -ATOM 144 H 1 1 3.392 6.447 -2.979 0.00 0.00 0 -ATOM 145 O 1 1 -5.628 -6.854 1.124 0.00 0.00 0 -ATOM 146 H 1 1 -6.444 -6.436 1.572 0.00 0.00 0 -ATOM 147 H 1 1 -5.669 -7.780 1.533 0.00 0.00 0 -ATOM 148 O 1 1 -3.378 -5.009 1.648 0.00 0.00 0 -ATOM 149 H 1 1 -4.135 -5.505 1.397 0.00 0.00 0 -ATOM 150 H 1 1 -2.595 -5.545 1.377 0.00 0.00 0 -ATOM 151 O 1 1 -5.303 -6.422 5.222 0.00 0.00 0 -ATOM 152 H 1 1 -5.152 -6.526 6.145 0.00 0.00 0 -ATOM 153 H 1 1 -6.212 -5.997 5.146 0.00 0.00 0 -ATOM 154 O 1 1 -3.212 -4.885 4.303 0.00 0.00 0 -ATOM 155 H 1 1 -3.215 -4.775 3.360 0.00 0.00 0 -ATOM 156 H 1 1 -3.989 -5.519 4.444 0.00 0.00 0 -ATOM 157 O 1 1 -3.605 -2.240 1.174 0.00 0.00 0 -ATOM 158 H 1 1 -3.376 -3.156 1.437 0.00 0.00 0 -ATOM 159 H 1 1 -2.817 -1.783 1.522 0.00 0.00 0 -ATOM 160 O 1 1 -5.983 -1.497 1.842 0.00 0.00 0 -ATOM 161 H 1 1 -5.111 -1.812 1.507 0.00 0.00 0 -ATOM 162 H 1 1 -5.744 -0.539 1.852 0.00 0.00 0 -ATOM 163 O 1 1 -3.447 -2.387 5.413 0.00 0.00 0 -ATOM 164 H 1 1 -3.354 -3.345 5.098 0.00 0.00 0 -ATOM 165 H 1 1 -2.507 -2.151 5.281 0.00 0.00 0 -ATOM 166 O 1 1 -5.894 -1.489 4.686 0.00 0.00 0 -ATOM 167 H 1 1 -5.798 -1.558 3.731 0.00 0.00 0 -ATOM 168 H 1 1 -5.015 -1.801 4.979 0.00 0.00 0 -ATOM 169 O 1 1 -1.211 -6.557 1.230 0.00 0.00 0 -ATOM 170 H 1 1 -0.321 -6.216 1.552 0.00 0.00 0 -ATOM 171 H 1 1 -1.223 -7.459 1.578 0.00 0.00 0 -ATOM 172 O 1 1 1.211 -5.322 1.779 0.00 0.00 0 -ATOM 173 H 1 1 1.353 -5.170 2.733 0.00 0.00 0 -ATOM 174 H 1 1 2.025 -5.762 1.615 0.00 0.00 0 -ATOM 175 O 1 1 -1.189 -6.225 5.311 0.00 0.00 0 -ATOM 176 H 1 1 -1.939 -5.804 4.806 0.00 0.00 0 -ATOM 177 H 1 1 -1.120 -7.134 4.874 0.00 0.00 0 -ATOM 178 O 1 1 1.140 -5.210 4.533 0.00 0.00 0 -ATOM 179 H 1 1 0.308 -5.604 4.883 0.00 0.00 0 -ATOM 180 H 1 1 1.100 -4.312 4.959 0.00 0.00 0 -ATOM 181 O 1 1 0.878 -2.594 1.257 0.00 0.00 0 -ATOM 182 H 1 1 1.159 -2.643 0.331 0.00 0.00 0 -ATOM 183 H 1 1 0.768 -3.498 1.515 0.00 0.00 0 -ATOM 184 O 1 1 -1.347 -1.453 2.237 0.00 0.00 0 -ATOM 185 H 1 1 -0.616 -1.773 1.702 0.00 0.00 0 -ATOM 186 H 1 1 -1.219 -0.505 1.919 0.00 0.00 0 -ATOM 187 O 1 1 0.878 -2.863 5.587 0.00 0.00 0 -ATOM 188 H 1 1 0.059 -2.267 5.292 0.00 0.00 0 -ATOM 189 H 1 1 1.518 -2.195 5.143 0.00 0.00 0 -ATOM 190 O 1 1 -1.082 -1.388 4.767 0.00 0.00 0 -ATOM 191 H 1 1 -1.498 -1.405 3.832 0.00 0.00 0 -ATOM 192 H 1 1 -1.112 -0.427 4.910 0.00 0.00 0 -ATOM 193 O 1 1 3.398 -6.945 1.425 0.00 0.00 0 -ATOM 194 H 1 1 4.255 -6.502 1.659 0.00 0.00 0 -ATOM 195 H 1 1 3.535 -7.865 1.669 0.00 0.00 0 -ATOM 196 O 1 1 5.622 -5.619 2.206 0.00 0.00 0 -ATOM 197 H 1 1 5.600 -5.453 3.195 0.00 0.00 0 -ATOM 198 H 1 1 5.463 -4.697 1.875 0.00 0.00 0 -ATOM 199 O 1 1 3.397 -6.266 5.223 0.00 0.00 0 -ATOM 200 H 1 1 2.661 -5.832 4.804 0.00 0.00 0 -ATOM 201 H 1 1 3.300 -7.226 4.992 0.00 0.00 0 -ATOM 202 O 1 1 5.722 -5.273 4.796 0.00 0.00 0 -ATOM 203 H 1 1 4.938 -5.700 5.154 0.00 0.00 0 -ATOM 204 H 1 1 5.438 -4.324 4.973 0.00 0.00 0 -ATOM 205 O 1 1 5.215 -2.945 1.309 0.00 0.00 0 -ATOM 206 H 1 1 5.847 -2.497 1.908 0.00 0.00 0 -ATOM 207 H 1 1 4.484 -2.312 1.551 0.00 0.00 0 -ATOM 208 O 1 1 3.106 -1.399 1.975 0.00 0.00 0 -ATOM 209 H 1 1 2.241 -1.747 1.740 0.00 0.00 0 -ATOM 210 H 1 1 2.915 -1.231 2.934 0.00 0.00 0 -ATOM 211 O 1 1 5.228 -2.546 5.133 0.00 0.00 0 -ATOM 212 H 1 1 5.405 -2.377 6.160 0.00 0.00 0 -ATOM 213 H 1 1 6.136 -2.116 4.848 0.00 0.00 0 -ATOM 214 O 1 1 2.932 -1.150 4.670 0.00 0.00 0 -ATOM 215 H 1 1 3.738 -1.714 4.788 0.00 0.00 0 -ATOM 216 H 1 1 3.195 -0.257 4.918 0.00 0.00 0 -ATOM 217 O 1 1 -5.578 1.095 1.390 0.00 0.00 0 -ATOM 218 H 1 1 -5.605 1.299 0.455 0.00 0.00 0 -ATOM 219 H 1 1 -6.370 1.482 1.699 0.00 0.00 0 -ATOM 220 O 1 1 -3.382 2.450 2.247 0.00 0.00 0 -ATOM 221 H 1 1 -4.148 1.866 1.982 0.00 0.00 0 -ATOM 222 H 1 1 -2.622 1.916 1.884 0.00 0.00 0 -ATOM 223 O 1 1 -5.634 1.163 5.386 0.00 0.00 0 -ATOM 224 H 1 1 -5.812 0.230 5.217 0.00 0.00 0 -ATOM 225 H 1 1 -6.381 1.619 4.919 0.00 0.00 0 -ATOM 226 O 1 1 -3.572 2.963 4.788 0.00 0.00 0 -ATOM 227 H 1 1 -3.526 2.813 3.759 0.00 0.00 0 -ATOM 228 H 1 1 -4.235 2.201 5.066 0.00 0.00 0 -ATOM 229 O 1 1 -3.378 5.164 1.859 0.00 0.00 0 -ATOM 230 H 1 1 -3.245 5.419 0.920 0.00 0.00 0 -ATOM 231 H 1 1 -3.232 4.212 1.859 0.00 0.00 0 -ATOM 232 O 1 1 -5.885 6.252 2.182 0.00 0.00 0 -ATOM 233 H 1 1 -4.995 5.870 2.060 0.00 0.00 0 -ATOM 234 H 1 1 -5.924 6.332 3.096 0.00 0.00 0 -ATOM 235 O 1 1 -3.167 5.486 5.613 0.00 0.00 0 -ATOM 236 H 1 1 -3.192 5.297 6.564 0.00 0.00 0 -ATOM 237 H 1 1 -3.400 4.586 5.284 0.00 0.00 0 -ATOM 238 O 1 1 -5.492 6.583 4.787 0.00 0.00 0 -ATOM 239 H 1 1 -5.456 7.614 4.944 0.00 0.00 0 -ATOM 240 H 1 1 -4.573 6.370 4.961 0.00 0.00 0 -ATOM 241 O 1 1 -1.240 0.894 1.237 0.00 0.00 0 -ATOM 242 H 1 1 -1.182 0.944 0.236 0.00 0.00 0 -ATOM 243 H 1 1 -0.371 1.429 1.426 0.00 0.00 0 -ATOM 244 O 1 1 0.873 2.318 1.879 0.00 0.00 0 -ATOM 245 H 1 1 0.838 2.298 2.864 0.00 0.00 0 -ATOM 246 H 1 1 1.842 2.145 1.657 0.00 0.00 0 -ATOM 247 O 1 1 -1.401 1.311 5.286 0.00 0.00 0 -ATOM 248 H 1 1 -2.075 1.984 5.013 0.00 0.00 0 -ATOM 249 H 1 1 -0.592 1.720 4.916 0.00 0.00 0 -ATOM 250 O 1 1 0.901 2.542 4.562 0.00 0.00 0 -ATOM 251 H 1 1 1.063 3.452 4.823 0.00 0.00 0 -ATOM 252 H 1 1 1.782 2.156 4.838 0.00 0.00 0 -ATOM 253 O 1 1 1.125 5.035 1.261 0.00 0.00 0 -ATOM 254 H 1 1 0.860 4.132 1.535 0.00 0.00 0 -ATOM 255 H 1 1 0.493 5.593 1.697 0.00 0.00 0 -ATOM 256 O 1 1 -1.247 6.562 2.167 0.00 0.00 0 -ATOM 257 H 1 1 -2.106 6.122 2.105 0.00 0.00 0 -ATOM 258 H 1 1 -1.251 6.720 3.157 0.00 0.00 0 -ATOM 259 O 1 1 1.162 5.068 5.278 0.00 0.00 0 -ATOM 260 H 1 1 1.213 5.312 6.233 0.00 0.00 0 -ATOM 261 H 1 1 1.819 5.796 5.008 0.00 0.00 0 -ATOM 262 O 1 1 -1.143 6.729 4.654 0.00 0.00 0 -ATOM 263 H 1 1 -1.984 6.364 5.105 0.00 0.00 0 -ATOM 264 H 1 1 -0.500 5.978 4.848 0.00 0.00 0 -ATOM 265 O 1 1 3.579 1.221 1.480 0.00 0.00 0 -ATOM 266 H 1 1 3.520 1.241 0.497 0.00 0.00 0 -ATOM 267 H 1 1 3.416 0.232 1.539 0.00 0.00 0 -ATOM 268 O 1 1 5.823 2.459 2.110 0.00 0.00 0 -ATOM 269 H 1 1 5.003 1.894 1.973 0.00 0.00 0 -ATOM 270 H 1 1 5.635 3.335 1.616 0.00 0.00 0 -ATOM 271 O 1 1 3.354 1.821 5.367 0.00 0.00 0 -ATOM 272 H 1 1 3.497 1.686 6.371 0.00 0.00 0 -ATOM 273 H 1 1 4.337 2.145 5.167 0.00 0.00 0 -ATOM 274 O 1 1 5.724 2.683 4.660 0.00 0.00 0 -ATOM 275 H 1 1 5.729 2.633 3.666 0.00 0.00 0 -ATOM 276 H 1 1 5.897 3.637 4.774 0.00 0.00 0 -ATOM 277 O 1 1 5.651 4.846 0.921 0.00 0.00 0 -ATOM 278 H 1 1 5.818 4.983 -0.081 0.00 0.00 0 -ATOM 279 H 1 1 6.415 5.409 1.251 0.00 0.00 0 -ATOM 280 O 1 1 3.581 6.082 1.927 0.00 0.00 0 -ATOM 281 H 1 1 2.731 5.577 1.643 0.00 0.00 0 -ATOM 282 H 1 1 4.282 5.521 1.437 0.00 0.00 0 -ATOM 283 O 1 1 5.484 5.731 5.287 0.00 0.00 0 -ATOM 284 H 1 1 5.608 5.601 6.287 0.00 0.00 0 -ATOM 285 H 1 1 6.386 5.970 5.006 0.00 0.00 0 -ATOM 286 O 1 1 3.161 6.587 4.568 0.00 0.00 0 -ATOM 287 H 1 1 3.473 6.334 3.689 0.00 0.00 0 -ATOM 288 H 1 1 4.004 6.305 5.053 0.00 0.00 0 -END -TITLE Step: 760 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.333 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.364 -6.727 -5.575 0.00 0.00 0 -ATOM 2 H 1 1 -4.657 -6.134 -5.109 0.00 0.00 0 -ATOM 3 H 1 1 -6.099 -6.299 -5.170 0.00 0.00 0 -ATOM 4 O 1 1 -3.563 -4.981 -4.688 0.00 0.00 0 -ATOM 5 H 1 1 -3.199 -5.031 -3.807 0.00 0.00 0 -ATOM 6 H 1 1 -3.810 -4.029 -4.882 0.00 0.00 0 -ATOM 7 O 1 1 -5.206 -6.325 -1.269 0.00 0.00 0 -ATOM 8 H 1 1 -6.130 -5.977 -1.491 0.00 0.00 0 -ATOM 9 H 1 1 -5.335 -6.541 -0.344 0.00 0.00 0 -ATOM 10 O 1 1 -3.150 -4.984 -2.005 0.00 0.00 0 -ATOM 11 H 1 1 -3.930 -5.585 -1.772 0.00 0.00 0 -ATOM 12 H 1 1 -3.521 -4.070 -1.802 0.00 0.00 0 -ATOM 13 O 1 1 -3.647 -2.425 -5.390 0.00 0.00 0 -ATOM 14 H 1 1 -2.900 -1.906 -5.072 0.00 0.00 0 -ATOM 15 H 1 1 -3.626 -2.274 -6.346 0.00 0.00 0 -ATOM 16 O 1 1 -5.857 -1.016 -4.678 0.00 0.00 0 -ATOM 17 H 1 1 -5.080 -1.604 -4.758 0.00 0.00 0 -ATOM 18 H 1 1 -5.868 -0.977 -3.674 0.00 0.00 0 -ATOM 19 O 1 1 -3.627 -2.437 -1.396 0.00 0.00 0 -ATOM 20 H 1 1 -2.673 -2.252 -1.600 0.00 0.00 0 -ATOM 21 H 1 1 -3.682 -2.395 -0.391 0.00 0.00 0 -ATOM 22 O 1 1 -5.815 -0.980 -1.985 0.00 0.00 0 -ATOM 23 H 1 1 -5.039 -1.466 -1.691 0.00 0.00 0 -ATOM 24 H 1 1 -6.422 -1.752 -1.740 0.00 0.00 0 -ATOM 25 O 1 1 -1.289 -6.561 -5.459 0.00 0.00 0 -ATOM 26 H 1 1 -2.009 -5.937 -5.293 0.00 0.00 0 -ATOM 27 H 1 1 -1.255 -6.465 -6.442 0.00 0.00 0 -ATOM 28 O 1 1 1.107 -5.314 -4.670 0.00 0.00 0 -ATOM 29 H 1 1 0.260 -5.879 -4.775 0.00 0.00 0 -ATOM 30 H 1 1 1.227 -5.357 -3.670 0.00 0.00 0 -ATOM 31 O 1 1 -1.011 -6.661 -1.442 0.00 0.00 0 -ATOM 32 H 1 1 -1.684 -6.036 -1.798 0.00 0.00 0 -ATOM 33 H 1 1 -1.198 -6.582 -0.477 0.00 0.00 0 -ATOM 34 O 1 1 1.397 -5.252 -2.104 0.00 0.00 0 -ATOM 35 H 1 1 0.669 -5.693 -1.643 0.00 0.00 0 -ATOM 36 H 1 1 2.189 -5.865 -1.764 0.00 0.00 0 -ATOM 37 O 1 1 1.041 -2.569 -5.192 0.00 0.00 0 -ATOM 38 H 1 1 1.196 -3.493 -4.892 0.00 0.00 0 -ATOM 39 H 1 1 1.157 -2.768 -6.164 0.00 0.00 0 -ATOM 40 O 1 1 -1.393 -1.137 -4.501 0.00 0.00 0 -ATOM 41 H 1 1 -0.518 -1.634 -4.656 0.00 0.00 0 -ATOM 42 H 1 1 -1.500 -1.340 -3.543 0.00 0.00 0 -ATOM 43 O 1 1 1.381 -2.800 -1.296 0.00 0.00 0 -ATOM 44 H 1 1 1.412 -3.778 -1.560 0.00 0.00 0 -ATOM 45 H 1 1 2.236 -2.428 -1.560 0.00 0.00 0 -ATOM 46 O 1 1 -1.061 -1.538 -1.877 0.00 0.00 0 -ATOM 47 H 1 1 -0.226 -1.925 -1.590 0.00 0.00 0 -ATOM 48 H 1 1 -0.914 -0.600 -1.654 0.00 0.00 0 -ATOM 49 O 1 1 3.595 -6.172 -5.539 0.00 0.00 0 -ATOM 50 H 1 1 2.710 -5.767 -5.257 0.00 0.00 0 -ATOM 51 H 1 1 3.447 -6.087 -6.493 0.00 0.00 0 -ATOM 52 O 1 1 6.097 -5.307 -4.686 0.00 0.00 0 -ATOM 53 H 1 1 5.247 -5.588 -4.996 0.00 0.00 0 -ATOM 54 H 1 1 5.948 -4.372 -4.797 0.00 0.00 0 -ATOM 55 O 1 1 3.350 -6.673 -1.234 0.00 0.00 0 -ATOM 56 H 1 1 3.438 -7.713 -1.397 0.00 0.00 0 -ATOM 57 H 1 1 3.391 -6.737 -0.281 0.00 0.00 0 -ATOM 58 O 1 1 6.025 -5.522 -1.968 0.00 0.00 0 -ATOM 59 H 1 1 6.132 -5.530 -2.945 0.00 0.00 0 -ATOM 60 H 1 1 5.139 -5.849 -1.881 0.00 0.00 0 -ATOM 61 O 1 1 5.648 -2.275 -5.732 0.00 0.00 0 -ATOM 62 H 1 1 6.350 -1.753 -5.245 0.00 0.00 0 -ATOM 63 H 1 1 4.838 -1.673 -5.419 0.00 0.00 0 -ATOM 64 O 1 1 3.351 -1.196 -4.660 0.00 0.00 0 -ATOM 65 H 1 1 2.474 -1.516 -4.860 0.00 0.00 0 -ATOM 66 H 1 1 3.398 -1.435 -3.651 0.00 0.00 0 -ATOM 67 O 1 1 6.192 -2.867 -1.086 0.00 0.00 0 -ATOM 68 H 1 1 6.212 -3.845 -1.402 0.00 0.00 0 -ATOM 69 H 1 1 5.916 -2.964 -0.085 0.00 0.00 0 -ATOM 70 O 1 1 3.601 -1.508 -2.085 0.00 0.00 0 -ATOM 71 H 1 1 4.466 -1.945 -1.753 0.00 0.00 0 -ATOM 72 H 1 1 3.651 -0.626 -1.611 0.00 0.00 0 -ATOM 73 O 1 1 -5.822 1.552 -5.408 0.00 0.00 0 -ATOM 74 H 1 1 -5.965 0.612 -5.112 0.00 0.00 0 -ATOM 75 H 1 1 -5.746 1.446 -6.347 0.00 0.00 0 -ATOM 76 O 1 1 -3.445 2.852 -4.378 0.00 0.00 0 -ATOM 77 H 1 1 -4.195 2.256 -4.595 0.00 0.00 0 -ATOM 78 H 1 1 -2.666 2.378 -4.812 0.00 0.00 0 -ATOM 79 O 1 1 -5.934 1.515 -1.147 0.00 0.00 0 -ATOM 80 H 1 1 -6.015 0.555 -1.444 0.00 0.00 0 -ATOM 81 H 1 1 -6.861 1.732 -1.537 0.00 0.00 0 -ATOM 82 O 1 1 -3.078 3.021 -1.760 0.00 0.00 0 -ATOM 83 H 1 1 -3.356 2.929 -2.728 0.00 0.00 0 -ATOM 84 H 1 1 -3.944 2.730 -1.523 0.00 0.00 0 -ATOM 85 O 1 1 -3.145 5.290 -5.127 0.00 0.00 0 -ATOM 86 H 1 1 -3.285 4.347 -4.883 0.00 0.00 0 -ATOM 87 H 1 1 -4.141 5.511 -5.064 0.00 0.00 0 -ATOM 88 O 1 1 -5.604 6.303 -4.757 0.00 0.00 0 -ATOM 89 H 1 1 -5.532 7.248 -5.115 0.00 0.00 0 -ATOM 90 H 1 1 -5.564 6.430 -3.720 0.00 0.00 0 -ATOM 91 O 1 1 -3.027 5.444 -0.833 0.00 0.00 0 -ATOM 92 H 1 1 -2.927 4.539 -1.158 0.00 0.00 0 -ATOM 93 H 1 1 -2.196 5.770 -1.191 0.00 0.00 0 -ATOM 94 O 1 1 -5.396 6.720 -2.074 0.00 0.00 0 -ATOM 95 H 1 1 -5.375 7.636 -1.775 0.00 0.00 0 -ATOM 96 H 1 1 -4.669 6.428 -1.540 0.00 0.00 0 -ATOM 97 O 1 1 -1.563 1.366 -5.299 0.00 0.00 0 -ATOM 98 H 1 1 -1.567 0.438 -4.945 0.00 0.00 0 -ATOM 99 H 1 1 -1.441 1.181 -6.261 0.00 0.00 0 -ATOM 100 O 1 1 0.865 2.515 -4.905 0.00 0.00 0 -ATOM 101 H 1 1 -0.022 2.153 -5.132 0.00 0.00 0 -ATOM 102 H 1 1 0.941 3.395 -5.241 0.00 0.00 0 -ATOM 103 O 1 1 -1.046 1.178 -1.435 0.00 0.00 0 -ATOM 104 H 1 1 -1.669 1.870 -1.646 0.00 0.00 0 -ATOM 105 H 1 1 -0.182 1.592 -1.772 0.00 0.00 0 -ATOM 106 O 1 1 1.364 2.289 -2.107 0.00 0.00 0 -ATOM 107 H 1 1 1.397 2.382 -3.081 0.00 0.00 0 -ATOM 108 H 1 1 1.487 3.260 -1.885 0.00 0.00 0 -ATOM 109 O 1 1 1.266 5.163 -5.379 0.00 0.00 0 -ATOM 110 H 1 1 0.485 5.622 -4.883 0.00 0.00 0 -ATOM 111 H 1 1 1.991 5.716 -5.172 0.00 0.00 0 -ATOM 112 O 1 1 -0.930 6.660 -4.509 0.00 0.00 0 -ATOM 113 H 1 1 -1.081 7.484 -4.975 0.00 0.00 0 -ATOM 114 H 1 1 -1.803 6.220 -4.819 0.00 0.00 0 -ATOM 115 O 1 1 1.453 4.854 -1.417 0.00 0.00 0 -ATOM 116 H 1 1 0.704 5.482 -1.700 0.00 0.00 0 -ATOM 117 H 1 1 1.300 5.020 -0.417 0.00 0.00 0 -ATOM 118 O 1 1 -0.577 6.429 -1.959 0.00 0.00 0 -ATOM 119 H 1 1 -0.712 7.383 -1.655 0.00 0.00 0 -ATOM 120 H 1 1 -0.772 6.556 -2.970 0.00 0.00 0 -ATOM 121 O 1 1 3.598 1.417 -5.330 0.00 0.00 0 -ATOM 122 H 1 1 3.610 0.525 -4.980 0.00 0.00 0 -ATOM 123 H 1 1 2.648 1.570 -5.226 0.00 0.00 0 -ATOM 124 O 1 1 5.597 2.971 -4.621 0.00 0.00 0 -ATOM 125 H 1 1 6.418 2.543 -4.984 0.00 0.00 0 -ATOM 126 H 1 1 4.869 2.417 -5.042 0.00 0.00 0 -ATOM 127 O 1 1 3.448 1.049 -1.021 0.00 0.00 0 -ATOM 128 H 1 1 2.697 1.505 -1.491 0.00 0.00 0 -ATOM 129 H 1 1 4.195 1.585 -1.447 0.00 0.00 0 -ATOM 130 O 1 1 5.388 2.427 -2.143 0.00 0.00 0 -ATOM 131 H 1 1 5.379 2.664 -3.161 0.00 0.00 0 -ATOM 132 H 1 1 5.539 3.346 -1.812 0.00 0.00 0 -ATOM 133 O 1 1 5.625 5.456 -5.422 0.00 0.00 0 -ATOM 134 H 1 1 6.595 5.818 -5.280 0.00 0.00 0 -ATOM 135 H 1 1 5.688 4.507 -5.057 0.00 0.00 0 -ATOM 136 O 1 1 3.486 6.792 -4.712 0.00 0.00 0 -ATOM 137 H 1 1 3.594 7.668 -5.077 0.00 0.00 0 -ATOM 138 H 1 1 4.303 6.396 -5.140 0.00 0.00 0 -ATOM 139 O 1 1 5.805 5.098 -1.551 0.00 0.00 0 -ATOM 140 H 1 1 6.555 5.642 -1.890 0.00 0.00 0 -ATOM 141 H 1 1 4.969 5.573 -1.753 0.00 0.00 0 -ATOM 142 O 1 1 3.539 6.299 -2.038 0.00 0.00 0 -ATOM 143 H 1 1 2.825 5.667 -1.934 0.00 0.00 0 -ATOM 144 H 1 1 3.428 6.513 -3.003 0.00 0.00 0 -ATOM 145 O 1 1 -5.631 -6.837 1.143 0.00 0.00 0 -ATOM 146 H 1 1 -6.424 -6.504 1.617 0.00 0.00 0 -ATOM 147 H 1 1 -5.675 -7.753 1.495 0.00 0.00 0 -ATOM 148 O 1 1 -3.390 -5.016 1.640 0.00 0.00 0 -ATOM 149 H 1 1 -4.144 -5.556 1.371 0.00 0.00 0 -ATOM 150 H 1 1 -2.565 -5.510 1.339 0.00 0.00 0 -ATOM 151 O 1 1 -5.298 -6.427 5.221 0.00 0.00 0 -ATOM 152 H 1 1 -5.184 -6.543 6.202 0.00 0.00 0 -ATOM 153 H 1 1 -6.199 -6.011 5.114 0.00 0.00 0 -ATOM 154 O 1 1 -3.209 -4.893 4.310 0.00 0.00 0 -ATOM 155 H 1 1 -3.204 -4.842 3.301 0.00 0.00 0 -ATOM 156 H 1 1 -3.939 -5.584 4.443 0.00 0.00 0 -ATOM 157 O 1 1 -3.599 -2.227 1.180 0.00 0.00 0 -ATOM 158 H 1 1 -3.408 -3.170 1.422 0.00 0.00 0 -ATOM 159 H 1 1 -2.738 -1.800 1.454 0.00 0.00 0 -ATOM 160 O 1 1 -5.988 -1.499 1.841 0.00 0.00 0 -ATOM 161 H 1 1 -5.019 -1.793 1.538 0.00 0.00 0 -ATOM 162 H 1 1 -5.759 -0.507 1.836 0.00 0.00 0 -ATOM 163 O 1 1 -3.442 -2.379 5.406 0.00 0.00 0 -ATOM 164 H 1 1 -3.379 -3.286 5.121 0.00 0.00 0 -ATOM 165 H 1 1 -2.489 -2.133 5.213 0.00 0.00 0 -ATOM 166 O 1 1 -5.896 -1.474 4.700 0.00 0.00 0 -ATOM 167 H 1 1 -5.836 -1.561 3.709 0.00 0.00 0 -ATOM 168 H 1 1 -5.036 -1.785 4.944 0.00 0.00 0 -ATOM 169 O 1 1 -1.199 -6.541 1.218 0.00 0.00 0 -ATOM 170 H 1 1 -0.333 -6.209 1.541 0.00 0.00 0 -ATOM 171 H 1 1 -1.205 -7.486 1.554 0.00 0.00 0 -ATOM 172 O 1 1 1.218 -5.321 1.776 0.00 0.00 0 -ATOM 173 H 1 1 1.407 -5.176 2.712 0.00 0.00 0 -ATOM 174 H 1 1 2.023 -5.800 1.595 0.00 0.00 0 -ATOM 175 O 1 1 -1.174 -6.241 5.316 0.00 0.00 0 -ATOM 176 H 1 1 -1.924 -5.736 4.840 0.00 0.00 0 -ATOM 177 H 1 1 -1.096 -7.090 4.885 0.00 0.00 0 -ATOM 178 O 1 1 1.132 -5.216 4.514 0.00 0.00 0 -ATOM 179 H 1 1 0.301 -5.606 4.918 0.00 0.00 0 -ATOM 180 H 1 1 1.056 -4.351 4.990 0.00 0.00 0 -ATOM 181 O 1 1 0.877 -2.603 1.258 0.00 0.00 0 -ATOM 182 H 1 1 1.158 -2.587 0.345 0.00 0.00 0 -ATOM 183 H 1 1 0.765 -3.595 1.536 0.00 0.00 0 -ATOM 184 O 1 1 -1.347 -1.450 2.242 0.00 0.00 0 -ATOM 185 H 1 1 -0.589 -1.806 1.667 0.00 0.00 0 -ATOM 186 H 1 1 -1.307 -0.478 1.910 0.00 0.00 0 -ATOM 187 O 1 1 0.889 -2.856 5.581 0.00 0.00 0 -ATOM 188 H 1 1 0.124 -2.266 5.329 0.00 0.00 0 -ATOM 189 H 1 1 1.540 -2.242 5.186 0.00 0.00 0 -ATOM 190 O 1 1 -1.104 -1.400 4.756 0.00 0.00 0 -ATOM 191 H 1 1 -1.440 -1.429 3.831 0.00 0.00 0 -ATOM 192 H 1 1 -1.144 -0.463 4.890 0.00 0.00 0 -ATOM 193 O 1 1 3.390 -6.944 1.422 0.00 0.00 0 -ATOM 194 H 1 1 4.199 -6.519 1.627 0.00 0.00 0 -ATOM 195 H 1 1 3.560 -7.901 1.674 0.00 0.00 0 -ATOM 196 O 1 1 5.624 -5.612 2.201 0.00 0.00 0 -ATOM 197 H 1 1 5.613 -5.470 3.197 0.00 0.00 0 -ATOM 198 H 1 1 5.458 -4.726 1.797 0.00 0.00 0 -ATOM 199 O 1 1 3.408 -6.269 5.220 0.00 0.00 0 -ATOM 200 H 1 1 2.591 -5.851 4.765 0.00 0.00 0 -ATOM 201 H 1 1 3.337 -7.196 5.022 0.00 0.00 0 -ATOM 202 O 1 1 5.724 -5.284 4.808 0.00 0.00 0 -ATOM 203 H 1 1 4.885 -5.676 5.196 0.00 0.00 0 -ATOM 204 H 1 1 5.475 -4.342 4.987 0.00 0.00 0 -ATOM 205 O 1 1 5.199 -2.945 1.313 0.00 0.00 0 -ATOM 206 H 1 1 5.826 -2.530 1.882 0.00 0.00 0 -ATOM 207 H 1 1 4.465 -2.359 1.637 0.00 0.00 0 -ATOM 208 O 1 1 3.111 -1.405 1.968 0.00 0.00 0 -ATOM 209 H 1 1 2.233 -1.780 1.706 0.00 0.00 0 -ATOM 210 H 1 1 2.952 -1.226 2.892 0.00 0.00 0 -ATOM 211 O 1 1 5.233 -2.540 5.146 0.00 0.00 0 -ATOM 212 H 1 1 5.432 -2.428 6.097 0.00 0.00 0 -ATOM 213 H 1 1 6.073 -2.098 4.883 0.00 0.00 0 -ATOM 214 O 1 1 2.933 -1.143 4.670 0.00 0.00 0 -ATOM 215 H 1 1 3.743 -1.744 4.801 0.00 0.00 0 -ATOM 216 H 1 1 3.210 -0.260 4.919 0.00 0.00 0 -ATOM 217 O 1 1 -5.577 1.086 1.409 0.00 0.00 0 -ATOM 218 H 1 1 -5.634 1.345 0.432 0.00 0.00 0 -ATOM 219 H 1 1 -6.451 1.467 1.714 0.00 0.00 0 -ATOM 220 O 1 1 -3.381 2.444 2.252 0.00 0.00 0 -ATOM 221 H 1 1 -4.140 1.866 1.990 0.00 0.00 0 -ATOM 222 H 1 1 -2.657 1.909 1.941 0.00 0.00 0 -ATOM 223 O 1 1 -5.635 1.164 5.384 0.00 0.00 0 -ATOM 224 H 1 1 -5.858 0.229 5.254 0.00 0.00 0 -ATOM 225 H 1 1 -6.382 1.609 4.895 0.00 0.00 0 -ATOM 226 O 1 1 -3.577 2.964 4.796 0.00 0.00 0 -ATOM 227 H 1 1 -3.591 2.863 3.818 0.00 0.00 0 -ATOM 228 H 1 1 -4.204 2.227 5.087 0.00 0.00 0 -ATOM 229 O 1 1 -3.371 5.167 1.872 0.00 0.00 0 -ATOM 230 H 1 1 -3.296 5.448 0.888 0.00 0.00 0 -ATOM 231 H 1 1 -3.215 4.196 1.848 0.00 0.00 0 -ATOM 232 O 1 1 -5.894 6.239 2.166 0.00 0.00 0 -ATOM 233 H 1 1 -4.995 5.885 2.068 0.00 0.00 0 -ATOM 234 H 1 1 -5.924 6.373 3.160 0.00 0.00 0 -ATOM 235 O 1 1 -3.167 5.492 5.611 0.00 0.00 0 -ATOM 236 H 1 1 -3.161 5.330 6.623 0.00 0.00 0 -ATOM 237 H 1 1 -3.441 4.573 5.285 0.00 0.00 0 -ATOM 238 O 1 1 -5.486 6.603 4.791 0.00 0.00 0 -ATOM 239 H 1 1 -5.424 7.541 4.915 0.00 0.00 0 -ATOM 240 H 1 1 -4.515 6.324 4.922 0.00 0.00 0 -ATOM 241 O 1 1 -1.243 0.906 1.242 0.00 0.00 0 -ATOM 242 H 1 1 -1.199 1.023 0.271 0.00 0.00 0 -ATOM 243 H 1 1 -0.470 1.362 1.466 0.00 0.00 0 -ATOM 244 O 1 1 0.883 2.314 1.869 0.00 0.00 0 -ATOM 245 H 1 1 0.884 2.358 2.926 0.00 0.00 0 -ATOM 246 H 1 1 1.778 2.228 1.684 0.00 0.00 0 -ATOM 247 O 1 1 -1.383 1.320 5.300 0.00 0.00 0 -ATOM 248 H 1 1 -2.047 1.976 5.001 0.00 0.00 0 -ATOM 249 H 1 1 -0.584 1.708 4.907 0.00 0.00 0 -ATOM 250 O 1 1 0.897 2.522 4.573 0.00 0.00 0 -ATOM 251 H 1 1 1.068 3.461 4.860 0.00 0.00 0 -ATOM 252 H 1 1 1.764 2.119 4.813 0.00 0.00 0 -ATOM 253 O 1 1 1.134 5.028 1.268 0.00 0.00 0 -ATOM 254 H 1 1 0.823 4.135 1.522 0.00 0.00 0 -ATOM 255 H 1 1 0.489 5.605 1.711 0.00 0.00 0 -ATOM 256 O 1 1 -1.242 6.568 2.153 0.00 0.00 0 -ATOM 257 H 1 1 -2.104 6.150 2.091 0.00 0.00 0 -ATOM 258 H 1 1 -1.333 6.753 3.203 0.00 0.00 0 -ATOM 259 O 1 1 1.154 5.076 5.269 0.00 0.00 0 -ATOM 260 H 1 1 1.214 5.274 6.232 0.00 0.00 0 -ATOM 261 H 1 1 1.829 5.735 4.979 0.00 0.00 0 -ATOM 262 O 1 1 -1.155 6.727 4.669 0.00 0.00 0 -ATOM 263 H 1 1 -2.000 6.301 5.155 0.00 0.00 0 -ATOM 264 H 1 1 -0.513 6.092 4.876 0.00 0.00 0 -ATOM 265 O 1 1 3.586 1.212 1.486 0.00 0.00 0 -ATOM 266 H 1 1 3.494 1.249 0.441 0.00 0.00 0 -ATOM 267 H 1 1 3.395 0.232 1.533 0.00 0.00 0 -ATOM 268 O 1 1 5.819 2.464 2.083 0.00 0.00 0 -ATOM 269 H 1 1 4.975 1.923 1.915 0.00 0.00 0 -ATOM 270 H 1 1 5.674 3.327 1.627 0.00 0.00 0 -ATOM 271 O 1 1 3.341 1.839 5.376 0.00 0.00 0 -ATOM 272 H 1 1 3.448 1.707 6.303 0.00 0.00 0 -ATOM 273 H 1 1 4.264 2.104 5.170 0.00 0.00 0 -ATOM 274 O 1 1 5.717 2.688 4.673 0.00 0.00 0 -ATOM 275 H 1 1 5.736 2.645 3.681 0.00 0.00 0 -ATOM 276 H 1 1 5.904 3.618 4.780 0.00 0.00 0 -ATOM 277 O 1 1 5.644 4.845 0.925 0.00 0.00 0 -ATOM 278 H 1 1 5.775 5.010 -0.094 0.00 0.00 0 -ATOM 279 H 1 1 6.394 5.404 1.255 0.00 0.00 0 -ATOM 280 O 1 1 3.584 6.082 1.933 0.00 0.00 0 -ATOM 281 H 1 1 2.789 5.554 1.630 0.00 0.00 0 -ATOM 282 H 1 1 4.214 5.531 1.479 0.00 0.00 0 -ATOM 283 O 1 1 5.476 5.720 5.290 0.00 0.00 0 -ATOM 284 H 1 1 5.566 5.628 6.239 0.00 0.00 0 -ATOM 285 H 1 1 6.387 5.927 5.037 0.00 0.00 0 -ATOM 286 O 1 1 3.150 6.590 4.585 0.00 0.00 0 -ATOM 287 H 1 1 3.456 6.371 3.720 0.00 0.00 0 -ATOM 288 H 1 1 3.938 6.330 5.043 0.00 0.00 0 -END -TITLE Step: 770 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.333 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.378 -6.732 -5.570 0.00 0.00 0 -ATOM 2 H 1 1 -4.681 -6.197 -5.098 0.00 0.00 0 -ATOM 3 H 1 1 -6.155 -6.222 -5.159 0.00 0.00 0 -ATOM 4 O 1 1 -3.573 -4.971 -4.702 0.00 0.00 0 -ATOM 5 H 1 1 -3.259 -4.989 -3.775 0.00 0.00 0 -ATOM 6 H 1 1 -3.753 -3.982 -4.799 0.00 0.00 0 -ATOM 7 O 1 1 -5.209 -6.336 -1.265 0.00 0.00 0 -ATOM 8 H 1 1 -6.144 -5.959 -1.469 0.00 0.00 0 -ATOM 9 H 1 1 -5.422 -6.517 -0.304 0.00 0.00 0 -ATOM 10 O 1 1 -3.157 -4.996 -1.989 0.00 0.00 0 -ATOM 11 H 1 1 -3.901 -5.572 -1.801 0.00 0.00 0 -ATOM 12 H 1 1 -3.478 -4.089 -1.751 0.00 0.00 0 -ATOM 13 O 1 1 -3.656 -2.439 -5.386 0.00 0.00 0 -ATOM 14 H 1 1 -2.890 -1.871 -5.019 0.00 0.00 0 -ATOM 15 H 1 1 -3.607 -2.308 -6.409 0.00 0.00 0 -ATOM 16 O 1 1 -5.857 -1.002 -4.676 0.00 0.00 0 -ATOM 17 H 1 1 -5.054 -1.642 -4.801 0.00 0.00 0 -ATOM 18 H 1 1 -5.830 -1.000 -3.693 0.00 0.00 0 -ATOM 19 O 1 1 -3.627 -2.436 -1.396 0.00 0.00 0 -ATOM 20 H 1 1 -2.667 -2.275 -1.642 0.00 0.00 0 -ATOM 21 H 1 1 -3.666 -2.360 -0.426 0.00 0.00 0 -ATOM 22 O 1 1 -5.825 -0.995 -1.977 0.00 0.00 0 -ATOM 23 H 1 1 -4.997 -1.448 -1.771 0.00 0.00 0 -ATOM 24 H 1 1 -6.437 -1.731 -1.718 0.00 0.00 0 -ATOM 25 O 1 1 -1.282 -6.557 -5.441 0.00 0.00 0 -ATOM 26 H 1 1 -2.013 -5.906 -5.286 0.00 0.00 0 -ATOM 27 H 1 1 -1.305 -6.525 -6.420 0.00 0.00 0 -ATOM 28 O 1 1 1.119 -5.306 -4.677 0.00 0.00 0 -ATOM 29 H 1 1 0.292 -5.836 -4.854 0.00 0.00 0 -ATOM 30 H 1 1 1.253 -5.320 -3.631 0.00 0.00 0 -ATOM 31 O 1 1 -0.995 -6.647 -1.460 0.00 0.00 0 -ATOM 32 H 1 1 -1.649 -6.063 -1.828 0.00 0.00 0 -ATOM 33 H 1 1 -1.193 -6.538 -0.552 0.00 0.00 0 -ATOM 34 O 1 1 1.406 -5.247 -2.096 0.00 0.00 0 -ATOM 35 H 1 1 0.626 -5.693 -1.674 0.00 0.00 0 -ATOM 36 H 1 1 2.165 -5.866 -1.809 0.00 0.00 0 -ATOM 37 O 1 1 1.048 -2.571 -5.168 0.00 0.00 0 -ATOM 38 H 1 1 1.189 -3.517 -4.876 0.00 0.00 0 -ATOM 39 H 1 1 1.122 -2.774 -6.132 0.00 0.00 0 -ATOM 40 O 1 1 -1.388 -1.147 -4.497 0.00 0.00 0 -ATOM 41 H 1 1 -0.588 -1.661 -4.687 0.00 0.00 0 -ATOM 42 H 1 1 -1.501 -1.394 -3.495 0.00 0.00 0 -ATOM 43 O 1 1 1.388 -2.806 -1.293 0.00 0.00 0 -ATOM 44 H 1 1 1.436 -3.704 -1.622 0.00 0.00 0 -ATOM 45 H 1 1 2.219 -2.422 -1.630 0.00 0.00 0 -ATOM 46 O 1 1 -1.066 -1.527 -1.891 0.00 0.00 0 -ATOM 47 H 1 1 -0.237 -1.974 -1.565 0.00 0.00 0 -ATOM 48 H 1 1 -0.968 -0.578 -1.675 0.00 0.00 0 -ATOM 49 O 1 1 3.606 -6.172 -5.541 0.00 0.00 0 -ATOM 50 H 1 1 2.778 -5.757 -5.265 0.00 0.00 0 -ATOM 51 H 1 1 3.479 -6.141 -6.479 0.00 0.00 0 -ATOM 52 O 1 1 6.102 -5.305 -4.679 0.00 0.00 0 -ATOM 53 H 1 1 5.228 -5.562 -5.080 0.00 0.00 0 -ATOM 54 H 1 1 5.923 -4.320 -4.799 0.00 0.00 0 -ATOM 55 O 1 1 3.351 -6.687 -1.239 0.00 0.00 0 -ATOM 56 H 1 1 3.482 -7.685 -1.391 0.00 0.00 0 -ATOM 57 H 1 1 3.429 -6.737 -0.224 0.00 0.00 0 -ATOM 58 O 1 1 6.045 -5.521 -1.971 0.00 0.00 0 -ATOM 59 H 1 1 6.196 -5.609 -2.970 0.00 0.00 0 -ATOM 60 H 1 1 5.095 -5.835 -1.919 0.00 0.00 0 -ATOM 61 O 1 1 5.650 -2.276 -5.737 0.00 0.00 0 -ATOM 62 H 1 1 6.357 -1.730 -5.277 0.00 0.00 0 -ATOM 63 H 1 1 4.880 -1.705 -5.401 0.00 0.00 0 -ATOM 64 O 1 1 3.348 -1.191 -4.640 0.00 0.00 0 -ATOM 65 H 1 1 2.468 -1.533 -4.931 0.00 0.00 0 -ATOM 66 H 1 1 3.392 -1.344 -3.673 0.00 0.00 0 -ATOM 67 O 1 1 6.190 -2.879 -1.090 0.00 0.00 0 -ATOM 68 H 1 1 6.218 -3.805 -1.407 0.00 0.00 0 -ATOM 69 H 1 1 5.968 -2.963 -0.024 0.00 0.00 0 -ATOM 70 O 1 1 3.591 -1.495 -2.089 0.00 0.00 0 -ATOM 71 H 1 1 4.401 -1.851 -1.808 0.00 0.00 0 -ATOM 72 H 1 1 3.598 -0.636 -1.642 0.00 0.00 0 -ATOM 73 O 1 1 -5.834 1.546 -5.399 0.00 0.00 0 -ATOM 74 H 1 1 -5.991 0.639 -5.133 0.00 0.00 0 -ATOM 75 H 1 1 -5.776 1.478 -6.404 0.00 0.00 0 -ATOM 76 O 1 1 -3.432 2.865 -4.384 0.00 0.00 0 -ATOM 77 H 1 1 -4.226 2.255 -4.570 0.00 0.00 0 -ATOM 78 H 1 1 -2.739 2.362 -4.828 0.00 0.00 0 -ATOM 79 O 1 1 -5.933 1.514 -1.156 0.00 0.00 0 -ATOM 80 H 1 1 -5.999 0.570 -1.395 0.00 0.00 0 -ATOM 81 H 1 1 -6.778 1.720 -1.523 0.00 0.00 0 -ATOM 82 O 1 1 -3.089 3.025 -1.766 0.00 0.00 0 -ATOM 83 H 1 1 -3.255 2.897 -2.774 0.00 0.00 0 -ATOM 84 H 1 1 -3.973 2.720 -1.506 0.00 0.00 0 -ATOM 85 O 1 1 -3.147 5.296 -5.119 0.00 0.00 0 -ATOM 86 H 1 1 -3.299 4.328 -4.824 0.00 0.00 0 -ATOM 87 H 1 1 -4.107 5.540 -5.087 0.00 0.00 0 -ATOM 88 O 1 1 -5.597 6.303 -4.750 0.00 0.00 0 -ATOM 89 H 1 1 -5.494 7.186 -5.090 0.00 0.00 0 -ATOM 90 H 1 1 -5.572 6.523 -3.771 0.00 0.00 0 -ATOM 91 O 1 1 -3.031 5.441 -0.845 0.00 0.00 0 -ATOM 92 H 1 1 -2.947 4.496 -1.149 0.00 0.00 0 -ATOM 93 H 1 1 -2.228 5.761 -1.226 0.00 0.00 0 -ATOM 94 O 1 1 -5.407 6.708 -2.065 0.00 0.00 0 -ATOM 95 H 1 1 -5.402 7.637 -1.750 0.00 0.00 0 -ATOM 96 H 1 1 -4.620 6.441 -1.558 0.00 0.00 0 -ATOM 97 O 1 1 -1.555 1.356 -5.295 0.00 0.00 0 -ATOM 98 H 1 1 -1.591 0.425 -5.022 0.00 0.00 0 -ATOM 99 H 1 1 -1.484 1.227 -6.248 0.00 0.00 0 -ATOM 100 O 1 1 0.871 2.517 -4.900 0.00 0.00 0 -ATOM 101 H 1 1 0.027 2.162 -5.131 0.00 0.00 0 -ATOM 102 H 1 1 0.947 3.412 -5.248 0.00 0.00 0 -ATOM 103 O 1 1 -1.055 1.186 -1.434 0.00 0.00 0 -ATOM 104 H 1 1 -1.691 1.890 -1.610 0.00 0.00 0 -ATOM 105 H 1 1 -0.216 1.534 -1.742 0.00 0.00 0 -ATOM 106 O 1 1 1.369 2.290 -2.125 0.00 0.00 0 -ATOM 107 H 1 1 1.361 2.372 -3.047 0.00 0.00 0 -ATOM 108 H 1 1 1.436 3.262 -1.879 0.00 0.00 0 -ATOM 109 O 1 1 1.255 5.168 -5.386 0.00 0.00 0 -ATOM 110 H 1 1 0.496 5.636 -4.923 0.00 0.00 0 -ATOM 111 H 1 1 2.036 5.788 -5.162 0.00 0.00 0 -ATOM 112 O 1 1 -0.934 6.654 -4.512 0.00 0.00 0 -ATOM 113 H 1 1 -1.104 7.522 -5.042 0.00 0.00 0 -ATOM 114 H 1 1 -1.830 6.206 -4.787 0.00 0.00 0 -ATOM 115 O 1 1 1.448 4.868 -1.416 0.00 0.00 0 -ATOM 116 H 1 1 0.713 5.516 -1.691 0.00 0.00 0 -ATOM 117 H 1 1 1.313 4.978 -0.434 0.00 0.00 0 -ATOM 118 O 1 1 -0.569 6.435 -1.985 0.00 0.00 0 -ATOM 119 H 1 1 -0.706 7.329 -1.704 0.00 0.00 0 -ATOM 120 H 1 1 -0.741 6.545 -2.936 0.00 0.00 0 -ATOM 121 O 1 1 3.595 1.404 -5.322 0.00 0.00 0 -ATOM 122 H 1 1 3.605 0.474 -5.031 0.00 0.00 0 -ATOM 123 H 1 1 2.609 1.599 -5.218 0.00 0.00 0 -ATOM 124 O 1 1 5.606 2.976 -4.629 0.00 0.00 0 -ATOM 125 H 1 1 6.397 2.542 -5.015 0.00 0.00 0 -ATOM 126 H 1 1 4.907 2.408 -5.042 0.00 0.00 0 -ATOM 127 O 1 1 3.447 1.048 -1.022 0.00 0.00 0 -ATOM 128 H 1 1 2.692 1.544 -1.433 0.00 0.00 0 -ATOM 129 H 1 1 4.197 1.540 -1.385 0.00 0.00 0 -ATOM 130 O 1 1 5.410 2.427 -2.146 0.00 0.00 0 -ATOM 131 H 1 1 5.368 2.647 -3.105 0.00 0.00 0 -ATOM 132 H 1 1 5.535 3.316 -1.799 0.00 0.00 0 -ATOM 133 O 1 1 5.629 5.451 -5.411 0.00 0.00 0 -ATOM 134 H 1 1 6.587 5.757 -5.325 0.00 0.00 0 -ATOM 135 H 1 1 5.650 4.488 -5.036 0.00 0.00 0 -ATOM 136 O 1 1 3.488 6.791 -4.683 0.00 0.00 0 -ATOM 137 H 1 1 3.637 7.685 -5.067 0.00 0.00 0 -ATOM 138 H 1 1 4.340 6.340 -5.114 0.00 0.00 0 -ATOM 139 O 1 1 5.813 5.084 -1.563 0.00 0.00 0 -ATOM 140 H 1 1 6.493 5.604 -1.962 0.00 0.00 0 -ATOM 141 H 1 1 4.944 5.611 -1.749 0.00 0.00 0 -ATOM 142 O 1 1 3.540 6.311 -2.050 0.00 0.00 0 -ATOM 143 H 1 1 2.813 5.647 -1.943 0.00 0.00 0 -ATOM 144 H 1 1 3.464 6.563 -3.026 0.00 0.00 0 -ATOM 145 O 1 1 -5.637 -6.821 1.166 0.00 0.00 0 -ATOM 146 H 1 1 -6.409 -6.564 1.652 0.00 0.00 0 -ATOM 147 H 1 1 -5.684 -7.717 1.453 0.00 0.00 0 -ATOM 148 O 1 1 -3.401 -5.020 1.632 0.00 0.00 0 -ATOM 149 H 1 1 -4.148 -5.627 1.325 0.00 0.00 0 -ATOM 150 H 1 1 -2.583 -5.483 1.320 0.00 0.00 0 -ATOM 151 O 1 1 -5.293 -6.432 5.213 0.00 0.00 0 -ATOM 152 H 1 1 -5.247 -6.548 6.277 0.00 0.00 0 -ATOM 153 H 1 1 -6.159 -6.039 5.106 0.00 0.00 0 -ATOM 154 O 1 1 -3.207 -4.906 4.313 0.00 0.00 0 -ATOM 155 H 1 1 -3.206 -4.918 3.288 0.00 0.00 0 -ATOM 156 H 1 1 -3.867 -5.586 4.462 0.00 0.00 0 -ATOM 157 O 1 1 -3.591 -2.217 1.185 0.00 0.00 0 -ATOM 158 H 1 1 -3.444 -3.165 1.399 0.00 0.00 0 -ATOM 159 H 1 1 -2.679 -1.838 1.414 0.00 0.00 0 -ATOM 160 O 1 1 -5.984 -1.500 1.844 0.00 0.00 0 -ATOM 161 H 1 1 -5.021 -1.764 1.588 0.00 0.00 0 -ATOM 162 H 1 1 -5.815 -0.532 1.777 0.00 0.00 0 -ATOM 163 O 1 1 -3.435 -2.368 5.394 0.00 0.00 0 -ATOM 164 H 1 1 -3.407 -3.284 5.110 0.00 0.00 0 -ATOM 165 H 1 1 -2.503 -2.109 5.146 0.00 0.00 0 -ATOM 166 O 1 1 -5.904 -1.457 4.707 0.00 0.00 0 -ATOM 167 H 1 1 -5.876 -1.557 3.731 0.00 0.00 0 -ATOM 168 H 1 1 -4.981 -1.791 4.940 0.00 0.00 0 -ATOM 169 O 1 1 -1.189 -6.530 1.205 0.00 0.00 0 -ATOM 170 H 1 1 -0.343 -6.205 1.524 0.00 0.00 0 -ATOM 171 H 1 1 -1.173 -7.500 1.517 0.00 0.00 0 -ATOM 172 O 1 1 1.224 -5.315 1.776 0.00 0.00 0 -ATOM 173 H 1 1 1.431 -5.183 2.719 0.00 0.00 0 -ATOM 174 H 1 1 2.065 -5.883 1.557 0.00 0.00 0 -ATOM 175 O 1 1 -1.158 -6.255 5.316 0.00 0.00 0 -ATOM 176 H 1 1 -1.871 -5.692 4.904 0.00 0.00 0 -ATOM 177 H 1 1 -1.092 -7.097 4.881 0.00 0.00 0 -ATOM 178 O 1 1 1.124 -5.223 4.493 0.00 0.00 0 -ATOM 179 H 1 1 0.311 -5.592 4.929 0.00 0.00 0 -ATOM 180 H 1 1 1.011 -4.372 5.018 0.00 0.00 0 -ATOM 181 O 1 1 0.871 -2.615 1.266 0.00 0.00 0 -ATOM 182 H 1 1 1.155 -2.579 0.283 0.00 0.00 0 -ATOM 183 H 1 1 0.803 -3.604 1.492 0.00 0.00 0 -ATOM 184 O 1 1 -1.344 -1.446 2.237 0.00 0.00 0 -ATOM 185 H 1 1 -0.575 -1.829 1.709 0.00 0.00 0 -ATOM 186 H 1 1 -1.396 -0.481 1.907 0.00 0.00 0 -ATOM 187 O 1 1 0.902 -2.846 5.575 0.00 0.00 0 -ATOM 188 H 1 1 0.161 -2.285 5.359 0.00 0.00 0 -ATOM 189 H 1 1 1.580 -2.288 5.228 0.00 0.00 0 -ATOM 190 O 1 1 -1.126 -1.415 4.749 0.00 0.00 0 -ATOM 191 H 1 1 -1.344 -1.451 3.780 0.00 0.00 0 -ATOM 192 H 1 1 -1.181 -0.431 4.897 0.00 0.00 0 -ATOM 193 O 1 1 3.381 -6.945 1.412 0.00 0.00 0 -ATOM 194 H 1 1 4.226 -6.516 1.650 0.00 0.00 0 -ATOM 195 H 1 1 3.575 -7.917 1.678 0.00 0.00 0 -ATOM 196 O 1 1 5.627 -5.608 2.193 0.00 0.00 0 -ATOM 197 H 1 1 5.639 -5.479 3.170 0.00 0.00 0 -ATOM 198 H 1 1 5.455 -4.764 1.757 0.00 0.00 0 -ATOM 199 O 1 1 3.417 -6.268 5.214 0.00 0.00 0 -ATOM 200 H 1 1 2.541 -5.910 4.761 0.00 0.00 0 -ATOM 201 H 1 1 3.326 -7.210 5.015 0.00 0.00 0 -ATOM 202 O 1 1 5.728 -5.292 4.819 0.00 0.00 0 -ATOM 203 H 1 1 4.846 -5.664 5.197 0.00 0.00 0 -ATOM 204 H 1 1 5.543 -4.377 5.000 0.00 0.00 0 -ATOM 205 O 1 1 5.181 -2.947 1.321 0.00 0.00 0 -ATOM 206 H 1 1 5.879 -2.531 1.855 0.00 0.00 0 -ATOM 207 H 1 1 4.422 -2.427 1.686 0.00 0.00 0 -ATOM 208 O 1 1 3.116 -1.412 1.960 0.00 0.00 0 -ATOM 209 H 1 1 2.224 -1.816 1.679 0.00 0.00 0 -ATOM 210 H 1 1 2.964 -1.225 2.902 0.00 0.00 0 -ATOM 211 O 1 1 5.238 -2.534 5.150 0.00 0.00 0 -ATOM 212 H 1 1 5.469 -2.487 6.100 0.00 0.00 0 -ATOM 213 H 1 1 6.021 -2.081 4.923 0.00 0.00 0 -ATOM 214 O 1 1 2.934 -1.140 4.669 0.00 0.00 0 -ATOM 215 H 1 1 3.721 -1.728 4.819 0.00 0.00 0 -ATOM 216 H 1 1 3.229 -0.252 4.919 0.00 0.00 0 -ATOM 217 O 1 1 -5.574 1.075 1.427 0.00 0.00 0 -ATOM 218 H 1 1 -5.685 1.370 0.423 0.00 0.00 0 -ATOM 219 H 1 1 -6.513 1.474 1.705 0.00 0.00 0 -ATOM 220 O 1 1 -3.382 2.439 2.253 0.00 0.00 0 -ATOM 221 H 1 1 -4.128 1.878 1.977 0.00 0.00 0 -ATOM 222 H 1 1 -2.661 1.877 1.971 0.00 0.00 0 -ATOM 223 O 1 1 -5.634 1.165 5.379 0.00 0.00 0 -ATOM 224 H 1 1 -5.892 0.200 5.265 0.00 0.00 0 -ATOM 225 H 1 1 -6.361 1.585 4.918 0.00 0.00 0 -ATOM 226 O 1 1 -3.585 2.964 4.806 0.00 0.00 0 -ATOM 227 H 1 1 -3.654 2.910 3.861 0.00 0.00 0 -ATOM 228 H 1 1 -4.148 2.295 5.087 0.00 0.00 0 -ATOM 229 O 1 1 -3.362 5.175 1.877 0.00 0.00 0 -ATOM 230 H 1 1 -3.349 5.410 0.903 0.00 0.00 0 -ATOM 231 H 1 1 -3.224 4.187 1.839 0.00 0.00 0 -ATOM 232 O 1 1 -5.906 6.230 2.152 0.00 0.00 0 -ATOM 233 H 1 1 -4.990 5.875 2.095 0.00 0.00 0 -ATOM 234 H 1 1 -5.907 6.399 3.195 0.00 0.00 0 -ATOM 235 O 1 1 -3.168 5.493 5.608 0.00 0.00 0 -ATOM 236 H 1 1 -3.123 5.364 6.642 0.00 0.00 0 -ATOM 237 H 1 1 -3.455 4.569 5.314 0.00 0.00 0 -ATOM 238 O 1 1 -5.477 6.615 4.791 0.00 0.00 0 -ATOM 239 H 1 1 -5.376 7.543 4.900 0.00 0.00 0 -ATOM 240 H 1 1 -4.527 6.291 4.912 0.00 0.00 0 -ATOM 241 O 1 1 -1.256 0.912 1.244 0.00 0.00 0 -ATOM 242 H 1 1 -1.217 1.109 0.298 0.00 0.00 0 -ATOM 243 H 1 1 -0.450 1.383 1.529 0.00 0.00 0 -ATOM 244 O 1 1 0.886 2.314 1.867 0.00 0.00 0 -ATOM 245 H 1 1 0.931 2.409 2.886 0.00 0.00 0 -ATOM 246 H 1 1 1.828 2.270 1.705 0.00 0.00 0 -ATOM 247 O 1 1 -1.364 1.327 5.310 0.00 0.00 0 -ATOM 248 H 1 1 -2.008 1.956 5.009 0.00 0.00 0 -ATOM 249 H 1 1 -0.549 1.735 4.900 0.00 0.00 0 -ATOM 250 O 1 1 0.892 2.498 4.581 0.00 0.00 0 -ATOM 251 H 1 1 1.068 3.469 4.900 0.00 0.00 0 -ATOM 252 H 1 1 1.766 2.112 4.811 0.00 0.00 0 -ATOM 253 O 1 1 1.143 5.022 1.273 0.00 0.00 0 -ATOM 254 H 1 1 0.785 4.152 1.504 0.00 0.00 0 -ATOM 255 H 1 1 0.466 5.611 1.717 0.00 0.00 0 -ATOM 256 O 1 1 -1.234 6.579 2.146 0.00 0.00 0 -ATOM 257 H 1 1 -2.129 6.127 2.061 0.00 0.00 0 -ATOM 258 H 1 1 -1.362 6.744 3.165 0.00 0.00 0 -ATOM 259 O 1 1 1.144 5.086 5.260 0.00 0.00 0 -ATOM 260 H 1 1 1.213 5.198 6.224 0.00 0.00 0 -ATOM 261 H 1 1 1.859 5.663 4.937 0.00 0.00 0 -ATOM 262 O 1 1 -1.174 6.731 4.686 0.00 0.00 0 -ATOM 263 H 1 1 -1.961 6.250 5.155 0.00 0.00 0 -ATOM 264 H 1 1 -0.452 6.142 4.917 0.00 0.00 0 -ATOM 265 O 1 1 3.591 1.200 1.488 0.00 0.00 0 -ATOM 266 H 1 1 3.483 1.237 0.445 0.00 0.00 0 -ATOM 267 H 1 1 3.377 0.272 1.538 0.00 0.00 0 -ATOM 268 O 1 1 5.812 2.465 2.058 0.00 0.00 0 -ATOM 269 H 1 1 4.956 1.999 1.846 0.00 0.00 0 -ATOM 270 H 1 1 5.702 3.319 1.620 0.00 0.00 0 -ATOM 271 O 1 1 3.325 1.856 5.381 0.00 0.00 0 -ATOM 272 H 1 1 3.413 1.737 6.315 0.00 0.00 0 -ATOM 273 H 1 1 4.207 2.094 5.156 0.00 0.00 0 -ATOM 274 O 1 1 5.713 2.692 4.685 0.00 0.00 0 -ATOM 275 H 1 1 5.739 2.652 3.685 0.00 0.00 0 -ATOM 276 H 1 1 5.894 3.619 4.798 0.00 0.00 0 -ATOM 277 O 1 1 5.641 4.847 0.926 0.00 0.00 0 -ATOM 278 H 1 1 5.729 5.003 -0.047 0.00 0.00 0 -ATOM 279 H 1 1 6.362 5.377 1.266 0.00 0.00 0 -ATOM 280 O 1 1 3.579 6.083 1.937 0.00 0.00 0 -ATOM 281 H 1 1 2.852 5.576 1.636 0.00 0.00 0 -ATOM 282 H 1 1 4.226 5.525 1.510 0.00 0.00 0 -ATOM 283 O 1 1 5.466 5.710 5.287 0.00 0.00 0 -ATOM 284 H 1 1 5.521 5.646 6.250 0.00 0.00 0 -ATOM 285 H 1 1 6.406 5.903 5.074 0.00 0.00 0 -ATOM 286 O 1 1 3.133 6.598 4.604 0.00 0.00 0 -ATOM 287 H 1 1 3.450 6.394 3.669 0.00 0.00 0 -ATOM 288 H 1 1 3.949 6.308 5.027 0.00 0.00 0 -END -TITLE Step: 780 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.330 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.391 -6.737 -5.560 0.00 0.00 0 -ATOM 2 H 1 1 -4.693 -6.258 -5.120 0.00 0.00 0 -ATOM 3 H 1 1 -6.191 -6.162 -5.174 0.00 0.00 0 -ATOM 4 O 1 1 -3.580 -4.963 -4.712 0.00 0.00 0 -ATOM 5 H 1 1 -3.325 -4.940 -3.737 0.00 0.00 0 -ATOM 6 H 1 1 -3.670 -3.972 -4.756 0.00 0.00 0 -ATOM 7 O 1 1 -5.216 -6.349 -1.260 0.00 0.00 0 -ATOM 8 H 1 1 -6.116 -5.954 -1.446 0.00 0.00 0 -ATOM 9 H 1 1 -5.481 -6.487 -0.239 0.00 0.00 0 -ATOM 10 O 1 1 -3.157 -5.005 -1.978 0.00 0.00 0 -ATOM 11 H 1 1 -3.936 -5.571 -1.779 0.00 0.00 0 -ATOM 12 H 1 1 -3.432 -4.133 -1.691 0.00 0.00 0 -ATOM 13 O 1 1 -3.664 -2.449 -5.376 0.00 0.00 0 -ATOM 14 H 1 1 -2.914 -1.883 -5.018 0.00 0.00 0 -ATOM 15 H 1 1 -3.576 -2.351 -6.420 0.00 0.00 0 -ATOM 16 O 1 1 -5.856 -0.994 -4.670 0.00 0.00 0 -ATOM 17 H 1 1 -5.094 -1.610 -4.859 0.00 0.00 0 -ATOM 18 H 1 1 -5.806 -1.002 -3.705 0.00 0.00 0 -ATOM 19 O 1 1 -3.626 -2.437 -1.403 0.00 0.00 0 -ATOM 20 H 1 1 -2.696 -2.273 -1.636 0.00 0.00 0 -ATOM 21 H 1 1 -3.628 -2.302 -0.433 0.00 0.00 0 -ATOM 22 O 1 1 -5.836 -1.009 -1.973 0.00 0.00 0 -ATOM 23 H 1 1 -4.927 -1.453 -1.831 0.00 0.00 0 -ATOM 24 H 1 1 -6.461 -1.722 -1.657 0.00 0.00 0 -ATOM 25 O 1 1 -1.277 -6.552 -5.418 0.00 0.00 0 -ATOM 26 H 1 1 -1.994 -5.909 -5.291 0.00 0.00 0 -ATOM 27 H 1 1 -1.336 -6.563 -6.417 0.00 0.00 0 -ATOM 28 O 1 1 1.136 -5.297 -4.682 0.00 0.00 0 -ATOM 29 H 1 1 0.359 -5.769 -4.894 0.00 0.00 0 -ATOM 30 H 1 1 1.243 -5.296 -3.670 0.00 0.00 0 -ATOM 31 O 1 1 -0.979 -6.635 -1.480 0.00 0.00 0 -ATOM 32 H 1 1 -1.663 -6.069 -1.871 0.00 0.00 0 -ATOM 33 H 1 1 -1.192 -6.477 -0.531 0.00 0.00 0 -ATOM 34 O 1 1 1.413 -5.249 -2.088 0.00 0.00 0 -ATOM 35 H 1 1 0.612 -5.691 -1.722 0.00 0.00 0 -ATOM 36 H 1 1 2.134 -5.849 -1.838 0.00 0.00 0 -ATOM 37 O 1 1 1.057 -2.576 -5.142 0.00 0.00 0 -ATOM 38 H 1 1 1.157 -3.498 -4.873 0.00 0.00 0 -ATOM 39 H 1 1 1.062 -2.762 -6.103 0.00 0.00 0 -ATOM 40 O 1 1 -1.388 -1.160 -4.486 0.00 0.00 0 -ATOM 41 H 1 1 -0.639 -1.681 -4.725 0.00 0.00 0 -ATOM 42 H 1 1 -1.456 -1.414 -3.518 0.00 0.00 0 -ATOM 43 O 1 1 1.395 -2.803 -1.288 0.00 0.00 0 -ATOM 44 H 1 1 1.473 -3.698 -1.709 0.00 0.00 0 -ATOM 45 H 1 1 2.220 -2.407 -1.703 0.00 0.00 0 -ATOM 46 O 1 1 -1.070 -1.523 -1.903 0.00 0.00 0 -ATOM 47 H 1 1 -0.257 -1.990 -1.567 0.00 0.00 0 -ATOM 48 H 1 1 -1.009 -0.544 -1.680 0.00 0.00 0 -ATOM 49 O 1 1 3.621 -6.171 -5.536 0.00 0.00 0 -ATOM 50 H 1 1 2.814 -5.758 -5.250 0.00 0.00 0 -ATOM 51 H 1 1 3.494 -6.194 -6.551 0.00 0.00 0 -ATOM 52 O 1 1 6.104 -5.296 -4.668 0.00 0.00 0 -ATOM 53 H 1 1 5.235 -5.562 -5.144 0.00 0.00 0 -ATOM 54 H 1 1 5.931 -4.350 -4.799 0.00 0.00 0 -ATOM 55 O 1 1 3.355 -6.708 -1.238 0.00 0.00 0 -ATOM 56 H 1 1 3.518 -7.591 -1.399 0.00 0.00 0 -ATOM 57 H 1 1 3.442 -6.731 -0.224 0.00 0.00 0 -ATOM 58 O 1 1 6.060 -5.520 -1.980 0.00 0.00 0 -ATOM 59 H 1 1 6.226 -5.665 -2.945 0.00 0.00 0 -ATOM 60 H 1 1 5.107 -5.805 -1.941 0.00 0.00 0 -ATOM 61 O 1 1 5.652 -2.272 -5.737 0.00 0.00 0 -ATOM 62 H 1 1 6.378 -1.736 -5.330 0.00 0.00 0 -ATOM 63 H 1 1 4.941 -1.812 -5.382 0.00 0.00 0 -ATOM 64 O 1 1 3.348 -1.182 -4.625 0.00 0.00 0 -ATOM 65 H 1 1 2.467 -1.564 -4.954 0.00 0.00 0 -ATOM 66 H 1 1 3.353 -1.270 -3.665 0.00 0.00 0 -ATOM 67 O 1 1 6.186 -2.891 -1.090 0.00 0.00 0 -ATOM 68 H 1 1 6.208 -3.767 -1.388 0.00 0.00 0 -ATOM 69 H 1 1 6.011 -2.947 -0.104 0.00 0.00 0 -ATOM 70 O 1 1 3.577 -1.484 -2.094 0.00 0.00 0 -ATOM 71 H 1 1 4.428 -1.781 -1.816 0.00 0.00 0 -ATOM 72 H 1 1 3.543 -0.620 -1.663 0.00 0.00 0 -ATOM 73 O 1 1 -5.846 1.547 -5.389 0.00 0.00 0 -ATOM 74 H 1 1 -5.994 0.606 -5.160 0.00 0.00 0 -ATOM 75 H 1 1 -5.788 1.493 -6.434 0.00 0.00 0 -ATOM 76 O 1 1 -3.427 2.878 -4.388 0.00 0.00 0 -ATOM 77 H 1 1 -4.210 2.307 -4.555 0.00 0.00 0 -ATOM 78 H 1 1 -2.755 2.307 -4.858 0.00 0.00 0 -ATOM 79 O 1 1 -5.926 1.513 -1.160 0.00 0.00 0 -ATOM 80 H 1 1 -5.942 0.564 -1.368 0.00 0.00 0 -ATOM 81 H 1 1 -6.763 1.767 -1.542 0.00 0.00 0 -ATOM 82 O 1 1 -3.106 3.028 -1.776 0.00 0.00 0 -ATOM 83 H 1 1 -3.121 2.896 -2.771 0.00 0.00 0 -ATOM 84 H 1 1 -3.988 2.707 -1.491 0.00 0.00 0 -ATOM 85 O 1 1 -3.152 5.299 -5.113 0.00 0.00 0 -ATOM 86 H 1 1 -3.289 4.340 -4.746 0.00 0.00 0 -ATOM 87 H 1 1 -4.057 5.584 -5.076 0.00 0.00 0 -ATOM 88 O 1 1 -5.588 6.300 -4.740 0.00 0.00 0 -ATOM 89 H 1 1 -5.450 7.183 -5.094 0.00 0.00 0 -ATOM 90 H 1 1 -5.576 6.584 -3.840 0.00 0.00 0 -ATOM 91 O 1 1 -3.041 5.435 -0.855 0.00 0.00 0 -ATOM 92 H 1 1 -2.984 4.458 -1.153 0.00 0.00 0 -ATOM 93 H 1 1 -2.207 5.774 -1.275 0.00 0.00 0 -ATOM 94 O 1 1 -5.419 6.698 -2.054 0.00 0.00 0 -ATOM 95 H 1 1 -5.429 7.638 -1.743 0.00 0.00 0 -ATOM 96 H 1 1 -4.575 6.433 -1.591 0.00 0.00 0 -ATOM 97 O 1 1 -1.547 1.347 -5.295 0.00 0.00 0 -ATOM 98 H 1 1 -1.586 0.372 -5.074 0.00 0.00 0 -ATOM 99 H 1 1 -1.518 1.265 -6.275 0.00 0.00 0 -ATOM 100 O 1 1 0.887 2.517 -4.895 0.00 0.00 0 -ATOM 101 H 1 1 0.010 2.178 -5.145 0.00 0.00 0 -ATOM 102 H 1 1 0.934 3.469 -5.275 0.00 0.00 0 -ATOM 103 O 1 1 -1.064 1.188 -1.428 0.00 0.00 0 -ATOM 104 H 1 1 -1.723 1.937 -1.583 0.00 0.00 0 -ATOM 105 H 1 1 -0.215 1.501 -1.727 0.00 0.00 0 -ATOM 106 O 1 1 1.376 2.292 -2.135 0.00 0.00 0 -ATOM 107 H 1 1 1.307 2.378 -3.126 0.00 0.00 0 -ATOM 108 H 1 1 1.366 3.242 -1.881 0.00 0.00 0 -ATOM 109 O 1 1 1.245 5.176 -5.391 0.00 0.00 0 -ATOM 110 H 1 1 0.536 5.644 -4.984 0.00 0.00 0 -ATOM 111 H 1 1 2.017 5.810 -5.146 0.00 0.00 0 -ATOM 112 O 1 1 -0.943 6.648 -4.518 0.00 0.00 0 -ATOM 113 H 1 1 -1.086 7.527 -5.040 0.00 0.00 0 -ATOM 114 H 1 1 -1.783 6.190 -4.712 0.00 0.00 0 -ATOM 115 O 1 1 1.443 4.883 -1.417 0.00 0.00 0 -ATOM 116 H 1 1 0.720 5.531 -1.672 0.00 0.00 0 -ATOM 117 H 1 1 1.329 4.931 -0.470 0.00 0.00 0 -ATOM 118 O 1 1 -0.559 6.434 -2.007 0.00 0.00 0 -ATOM 119 H 1 1 -0.706 7.358 -1.747 0.00 0.00 0 -ATOM 120 H 1 1 -0.704 6.540 -2.956 0.00 0.00 0 -ATOM 121 O 1 1 3.588 1.390 -5.314 0.00 0.00 0 -ATOM 122 H 1 1 3.590 0.396 -5.067 0.00 0.00 0 -ATOM 123 H 1 1 2.641 1.624 -5.201 0.00 0.00 0 -ATOM 124 O 1 1 5.614 2.982 -4.640 0.00 0.00 0 -ATOM 125 H 1 1 6.397 2.523 -5.035 0.00 0.00 0 -ATOM 126 H 1 1 4.935 2.399 -5.016 0.00 0.00 0 -ATOM 127 O 1 1 3.444 1.046 -1.022 0.00 0.00 0 -ATOM 128 H 1 1 2.677 1.571 -1.384 0.00 0.00 0 -ATOM 129 H 1 1 4.238 1.516 -1.355 0.00 0.00 0 -ATOM 130 O 1 1 5.428 2.425 -2.146 0.00 0.00 0 -ATOM 131 H 1 1 5.375 2.644 -3.076 0.00 0.00 0 -ATOM 132 H 1 1 5.543 3.329 -1.795 0.00 0.00 0 -ATOM 133 O 1 1 5.637 5.447 -5.403 0.00 0.00 0 -ATOM 134 H 1 1 6.570 5.665 -5.327 0.00 0.00 0 -ATOM 135 H 1 1 5.623 4.519 -5.025 0.00 0.00 0 -ATOM 136 O 1 1 3.494 6.788 -4.658 0.00 0.00 0 -ATOM 137 H 1 1 3.650 7.704 -5.022 0.00 0.00 0 -ATOM 138 H 1 1 4.303 6.299 -5.028 0.00 0.00 0 -ATOM 139 O 1 1 5.813 5.069 -1.576 0.00 0.00 0 -ATOM 140 H 1 1 6.471 5.607 -2.055 0.00 0.00 0 -ATOM 141 H 1 1 4.977 5.632 -1.758 0.00 0.00 0 -ATOM 142 O 1 1 3.543 6.327 -2.063 0.00 0.00 0 -ATOM 143 H 1 1 2.789 5.640 -1.945 0.00 0.00 0 -ATOM 144 H 1 1 3.483 6.585 -3.023 0.00 0.00 0 -ATOM 145 O 1 1 -5.640 -6.803 1.187 0.00 0.00 0 -ATOM 146 H 1 1 -6.444 -6.569 1.699 0.00 0.00 0 -ATOM 147 H 1 1 -5.688 -7.757 1.431 0.00 0.00 0 -ATOM 148 O 1 1 -3.412 -5.025 1.625 0.00 0.00 0 -ATOM 149 H 1 1 -4.090 -5.669 1.300 0.00 0.00 0 -ATOM 150 H 1 1 -2.627 -5.475 1.314 0.00 0.00 0 -ATOM 151 O 1 1 -5.286 -6.438 5.208 0.00 0.00 0 -ATOM 152 H 1 1 -5.312 -6.543 6.257 0.00 0.00 0 -ATOM 153 H 1 1 -6.166 -6.039 5.108 0.00 0.00 0 -ATOM 154 O 1 1 -3.202 -4.920 4.310 0.00 0.00 0 -ATOM 155 H 1 1 -3.222 -4.986 3.341 0.00 0.00 0 -ATOM 156 H 1 1 -3.847 -5.597 4.509 0.00 0.00 0 -ATOM 157 O 1 1 -3.581 -2.213 1.192 0.00 0.00 0 -ATOM 158 H 1 1 -3.474 -3.155 1.396 0.00 0.00 0 -ATOM 159 H 1 1 -2.668 -1.898 1.420 0.00 0.00 0 -ATOM 160 O 1 1 -5.980 -1.502 1.848 0.00 0.00 0 -ATOM 161 H 1 1 -5.087 -1.734 1.632 0.00 0.00 0 -ATOM 162 H 1 1 -5.885 -0.563 1.685 0.00 0.00 0 -ATOM 163 O 1 1 -3.428 -2.355 5.383 0.00 0.00 0 -ATOM 164 H 1 1 -3.430 -3.329 5.068 0.00 0.00 0 -ATOM 165 H 1 1 -2.525 -2.076 5.090 0.00 0.00 0 -ATOM 166 O 1 1 -5.911 -1.439 4.714 0.00 0.00 0 -ATOM 167 H 1 1 -5.914 -1.555 3.772 0.00 0.00 0 -ATOM 168 H 1 1 -4.963 -1.789 4.924 0.00 0.00 0 -ATOM 169 O 1 1 -1.182 -6.524 1.193 0.00 0.00 0 -ATOM 170 H 1 1 -0.316 -6.192 1.508 0.00 0.00 0 -ATOM 171 H 1 1 -1.133 -7.466 1.457 0.00 0.00 0 -ATOM 172 O 1 1 1.234 -5.314 1.774 0.00 0.00 0 -ATOM 173 H 1 1 1.410 -5.201 2.741 0.00 0.00 0 -ATOM 174 H 1 1 2.027 -5.928 1.532 0.00 0.00 0 -ATOM 175 O 1 1 -1.140 -6.265 5.315 0.00 0.00 0 -ATOM 176 H 1 1 -1.830 -5.682 4.961 0.00 0.00 0 -ATOM 177 H 1 1 -1.139 -7.163 4.842 0.00 0.00 0 -ATOM 178 O 1 1 1.115 -5.231 4.475 0.00 0.00 0 -ATOM 179 H 1 1 0.319 -5.596 4.903 0.00 0.00 0 -ATOM 180 H 1 1 0.978 -4.391 5.005 0.00 0.00 0 -ATOM 181 O 1 1 0.869 -2.625 1.273 0.00 0.00 0 -ATOM 182 H 1 1 1.130 -2.622 0.265 0.00 0.00 0 -ATOM 183 H 1 1 0.865 -3.562 1.402 0.00 0.00 0 -ATOM 184 O 1 1 -1.343 -1.441 2.227 0.00 0.00 0 -ATOM 185 H 1 1 -0.563 -1.831 1.805 0.00 0.00 0 -ATOM 186 H 1 1 -1.442 -0.510 1.890 0.00 0.00 0 -ATOM 187 O 1 1 0.920 -2.839 5.572 0.00 0.00 0 -ATOM 188 H 1 1 0.120 -2.268 5.362 0.00 0.00 0 -ATOM 189 H 1 1 1.665 -2.284 5.238 0.00 0.00 0 -ATOM 190 O 1 1 -1.147 -1.424 4.746 0.00 0.00 0 -ATOM 191 H 1 1 -1.215 -1.464 3.706 0.00 0.00 0 -ATOM 192 H 1 1 -1.217 -0.423 4.912 0.00 0.00 0 -ATOM 193 O 1 1 3.373 -6.948 1.398 0.00 0.00 0 -ATOM 194 H 1 1 4.256 -6.519 1.704 0.00 0.00 0 -ATOM 195 H 1 1 3.558 -7.884 1.669 0.00 0.00 0 -ATOM 196 O 1 1 5.628 -5.607 2.183 0.00 0.00 0 -ATOM 197 H 1 1 5.669 -5.470 3.135 0.00 0.00 0 -ATOM 198 H 1 1 5.452 -4.766 1.751 0.00 0.00 0 -ATOM 199 O 1 1 3.421 -6.267 5.208 0.00 0.00 0 -ATOM 200 H 1 1 2.552 -5.997 4.803 0.00 0.00 0 -ATOM 201 H 1 1 3.292 -7.246 4.989 0.00 0.00 0 -ATOM 202 O 1 1 5.728 -5.300 4.831 0.00 0.00 0 -ATOM 203 H 1 1 4.849 -5.650 5.150 0.00 0.00 0 -ATOM 204 H 1 1 5.613 -4.357 5.024 0.00 0.00 0 -ATOM 205 O 1 1 5.166 -2.950 1.331 0.00 0.00 0 -ATOM 206 H 1 1 5.934 -2.510 1.813 0.00 0.00 0 -ATOM 207 H 1 1 4.368 -2.481 1.691 0.00 0.00 0 -ATOM 208 O 1 1 3.119 -1.418 1.950 0.00 0.00 0 -ATOM 209 H 1 1 2.255 -1.826 1.691 0.00 0.00 0 -ATOM 210 H 1 1 2.952 -1.249 2.931 0.00 0.00 0 -ATOM 211 O 1 1 5.238 -2.532 5.149 0.00 0.00 0 -ATOM 212 H 1 1 5.489 -2.548 6.167 0.00 0.00 0 -ATOM 213 H 1 1 6.066 -2.025 4.931 0.00 0.00 0 -ATOM 214 O 1 1 2.936 -1.139 4.666 0.00 0.00 0 -ATOM 215 H 1 1 3.706 -1.694 4.836 0.00 0.00 0 -ATOM 216 H 1 1 3.241 -0.254 4.920 0.00 0.00 0 -ATOM 217 O 1 1 -5.577 1.068 1.441 0.00 0.00 0 -ATOM 218 H 1 1 -5.711 1.355 0.489 0.00 0.00 0 -ATOM 219 H 1 1 -6.461 1.464 1.678 0.00 0.00 0 -ATOM 220 O 1 1 -3.383 2.434 2.251 0.00 0.00 0 -ATOM 221 H 1 1 -4.136 1.879 1.943 0.00 0.00 0 -ATOM 222 H 1 1 -2.642 1.825 1.982 0.00 0.00 0 -ATOM 223 O 1 1 -5.636 1.161 5.374 0.00 0.00 0 -ATOM 224 H 1 1 -5.898 0.205 5.262 0.00 0.00 0 -ATOM 225 H 1 1 -6.372 1.582 4.935 0.00 0.00 0 -ATOM 226 O 1 1 -3.589 2.971 4.820 0.00 0.00 0 -ATOM 227 H 1 1 -3.711 2.933 3.836 0.00 0.00 0 -ATOM 228 H 1 1 -4.185 2.271 5.104 0.00 0.00 0 -ATOM 229 O 1 1 -3.357 5.185 1.877 0.00 0.00 0 -ATOM 230 H 1 1 -3.403 5.343 0.932 0.00 0.00 0 -ATOM 231 H 1 1 -3.248 4.205 1.845 0.00 0.00 0 -ATOM 232 O 1 1 -5.917 6.223 2.143 0.00 0.00 0 -ATOM 233 H 1 1 -5.004 5.850 2.119 0.00 0.00 0 -ATOM 234 H 1 1 -5.883 6.392 3.119 0.00 0.00 0 -ATOM 235 O 1 1 -3.171 5.489 5.610 0.00 0.00 0 -ATOM 236 H 1 1 -3.087 5.403 6.588 0.00 0.00 0 -ATOM 237 H 1 1 -3.429 4.573 5.370 0.00 0.00 0 -ATOM 238 O 1 1 -5.468 6.621 4.785 0.00 0.00 0 -ATOM 239 H 1 1 -5.310 7.646 4.910 0.00 0.00 0 -ATOM 240 H 1 1 -4.588 6.281 4.930 0.00 0.00 0 -ATOM 241 O 1 1 -1.274 0.917 1.250 0.00 0.00 0 -ATOM 242 H 1 1 -1.223 1.181 0.294 0.00 0.00 0 -ATOM 243 H 1 1 -0.391 1.437 1.581 0.00 0.00 0 -ATOM 244 O 1 1 0.890 2.314 1.872 0.00 0.00 0 -ATOM 245 H 1 1 0.951 2.436 2.802 0.00 0.00 0 -ATOM 246 H 1 1 1.896 2.286 1.711 0.00 0.00 0 -ATOM 247 O 1 1 -1.342 1.333 5.313 0.00 0.00 0 -ATOM 248 H 1 1 -2.011 1.959 5.014 0.00 0.00 0 -ATOM 249 H 1 1 -0.511 1.767 4.920 0.00 0.00 0 -ATOM 250 O 1 1 0.887 2.478 4.583 0.00 0.00 0 -ATOM 251 H 1 1 1.050 3.416 4.908 0.00 0.00 0 -ATOM 252 H 1 1 1.785 2.111 4.831 0.00 0.00 0 -ATOM 253 O 1 1 1.150 5.018 1.276 0.00 0.00 0 -ATOM 254 H 1 1 0.749 4.160 1.496 0.00 0.00 0 -ATOM 255 H 1 1 0.468 5.592 1.685 0.00 0.00 0 -ATOM 256 O 1 1 -1.228 6.595 2.144 0.00 0.00 0 -ATOM 257 H 1 1 -2.108 6.087 2.023 0.00 0.00 0 -ATOM 258 H 1 1 -1.330 6.722 3.073 0.00 0.00 0 -ATOM 259 O 1 1 1.129 5.095 5.248 0.00 0.00 0 -ATOM 260 H 1 1 1.226 5.116 6.233 0.00 0.00 0 -ATOM 261 H 1 1 1.916 5.621 4.902 0.00 0.00 0 -ATOM 262 O 1 1 -1.195 6.742 4.702 0.00 0.00 0 -ATOM 263 H 1 1 -1.903 6.212 5.113 0.00 0.00 0 -ATOM 264 H 1 1 -0.371 6.161 4.962 0.00 0.00 0 -ATOM 265 O 1 1 3.594 1.196 1.485 0.00 0.00 0 -ATOM 266 H 1 1 3.498 1.203 0.512 0.00 0.00 0 -ATOM 267 H 1 1 3.340 0.255 1.570 0.00 0.00 0 -ATOM 268 O 1 1 5.804 2.463 2.033 0.00 0.00 0 -ATOM 269 H 1 1 4.921 2.084 1.765 0.00 0.00 0 -ATOM 270 H 1 1 5.721 3.345 1.588 0.00 0.00 0 -ATOM 271 O 1 1 3.304 1.869 5.381 0.00 0.00 0 -ATOM 272 H 1 1 3.392 1.768 6.399 0.00 0.00 0 -ATOM 273 H 1 1 4.235 2.126 5.118 0.00 0.00 0 -ATOM 274 O 1 1 5.709 2.695 4.693 0.00 0.00 0 -ATOM 275 H 1 1 5.739 2.661 3.697 0.00 0.00 0 -ATOM 276 H 1 1 5.869 3.644 4.821 0.00 0.00 0 -ATOM 277 O 1 1 5.635 4.846 0.930 0.00 0.00 0 -ATOM 278 H 1 1 5.703 4.987 -0.020 0.00 0.00 0 -ATOM 279 H 1 1 6.379 5.380 1.300 0.00 0.00 0 -ATOM 280 O 1 1 3.575 6.086 1.943 0.00 0.00 0 -ATOM 281 H 1 1 2.818 5.575 1.622 0.00 0.00 0 -ATOM 282 H 1 1 4.306 5.501 1.536 0.00 0.00 0 -ATOM 283 O 1 1 5.460 5.701 5.284 0.00 0.00 0 -ATOM 284 H 1 1 5.477 5.649 6.295 0.00 0.00 0 -ATOM 285 H 1 1 6.409 5.908 5.122 0.00 0.00 0 -ATOM 286 O 1 1 3.115 6.609 4.618 0.00 0.00 0 -ATOM 287 H 1 1 3.402 6.419 3.651 0.00 0.00 0 -ATOM 288 H 1 1 4.018 6.261 5.006 0.00 0.00 0 -END -TITLE Step: 790 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.327 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.412 -6.743 -5.551 0.00 0.00 0 -ATOM 2 H 1 1 -4.651 -6.263 -5.140 0.00 0.00 0 -ATOM 3 H 1 1 -6.155 -6.159 -5.232 0.00 0.00 0 -ATOM 4 O 1 1 -3.585 -4.955 -4.712 0.00 0.00 0 -ATOM 5 H 1 1 -3.407 -4.915 -3.754 0.00 0.00 0 -ATOM 6 H 1 1 -3.598 -3.986 -4.792 0.00 0.00 0 -ATOM 7 O 1 1 -5.223 -6.360 -1.248 0.00 0.00 0 -ATOM 8 H 1 1 -6.084 -5.946 -1.450 0.00 0.00 0 -ATOM 9 H 1 1 -5.470 -6.453 -0.233 0.00 0.00 0 -ATOM 10 O 1 1 -3.155 -5.015 -1.973 0.00 0.00 0 -ATOM 11 H 1 1 -3.998 -5.573 -1.731 0.00 0.00 0 -ATOM 12 H 1 1 -3.407 -4.147 -1.619 0.00 0.00 0 -ATOM 13 O 1 1 -3.668 -2.457 -5.366 0.00 0.00 0 -ATOM 14 H 1 1 -2.942 -1.931 -5.071 0.00 0.00 0 -ATOM 15 H 1 1 -3.531 -2.411 -6.351 0.00 0.00 0 -ATOM 16 O 1 1 -5.856 -0.988 -4.664 0.00 0.00 0 -ATOM 17 H 1 1 -5.142 -1.548 -4.931 0.00 0.00 0 -ATOM 18 H 1 1 -5.781 -0.974 -3.672 0.00 0.00 0 -ATOM 19 O 1 1 -3.628 -2.441 -1.413 0.00 0.00 0 -ATOM 20 H 1 1 -2.710 -2.236 -1.605 0.00 0.00 0 -ATOM 21 H 1 1 -3.588 -2.243 -0.419 0.00 0.00 0 -ATOM 22 O 1 1 -5.841 -1.024 -1.971 0.00 0.00 0 -ATOM 23 H 1 1 -4.920 -1.466 -1.886 0.00 0.00 0 -ATOM 24 H 1 1 -6.476 -1.724 -1.573 0.00 0.00 0 -ATOM 25 O 1 1 -1.272 -6.550 -5.396 0.00 0.00 0 -ATOM 26 H 1 1 -1.973 -5.924 -5.283 0.00 0.00 0 -ATOM 27 H 1 1 -1.336 -6.573 -6.398 0.00 0.00 0 -ATOM 28 O 1 1 1.159 -5.282 -4.686 0.00 0.00 0 -ATOM 29 H 1 1 0.340 -5.753 -4.921 0.00 0.00 0 -ATOM 30 H 1 1 1.212 -5.297 -3.745 0.00 0.00 0 -ATOM 31 O 1 1 -0.964 -6.621 -1.498 0.00 0.00 0 -ATOM 32 H 1 1 -1.700 -6.068 -1.910 0.00 0.00 0 -ATOM 33 H 1 1 -1.179 -6.429 -0.505 0.00 0.00 0 -ATOM 34 O 1 1 1.414 -5.247 -2.082 0.00 0.00 0 -ATOM 35 H 1 1 0.621 -5.707 -1.773 0.00 0.00 0 -ATOM 36 H 1 1 2.142 -5.865 -1.835 0.00 0.00 0 -ATOM 37 O 1 1 1.066 -2.579 -5.116 0.00 0.00 0 -ATOM 38 H 1 1 1.115 -3.494 -4.863 0.00 0.00 0 -ATOM 39 H 1 1 0.988 -2.744 -6.091 0.00 0.00 0 -ATOM 40 O 1 1 -1.396 -1.174 -4.475 0.00 0.00 0 -ATOM 41 H 1 1 -0.624 -1.716 -4.764 0.00 0.00 0 -ATOM 42 H 1 1 -1.373 -1.402 -3.556 0.00 0.00 0 -ATOM 43 O 1 1 1.405 -2.796 -1.284 0.00 0.00 0 -ATOM 44 H 1 1 1.492 -3.704 -1.779 0.00 0.00 0 -ATOM 45 H 1 1 2.187 -2.398 -1.746 0.00 0.00 0 -ATOM 46 O 1 1 -1.075 -1.522 -1.910 0.00 0.00 0 -ATOM 47 H 1 1 -0.269 -1.958 -1.581 0.00 0.00 0 -ATOM 48 H 1 1 -1.030 -0.543 -1.680 0.00 0.00 0 -ATOM 49 O 1 1 3.639 -6.169 -5.536 0.00 0.00 0 -ATOM 50 H 1 1 2.785 -5.739 -5.222 0.00 0.00 0 -ATOM 51 H 1 1 3.505 -6.222 -6.579 0.00 0.00 0 -ATOM 52 O 1 1 6.101 -5.288 -4.658 0.00 0.00 0 -ATOM 53 H 1 1 5.294 -5.581 -5.148 0.00 0.00 0 -ATOM 54 H 1 1 5.965 -4.377 -4.802 0.00 0.00 0 -ATOM 55 O 1 1 3.362 -6.722 -1.233 0.00 0.00 0 -ATOM 56 H 1 1 3.566 -7.643 -1.446 0.00 0.00 0 -ATOM 57 H 1 1 3.426 -6.733 -0.276 0.00 0.00 0 -ATOM 58 O 1 1 6.071 -5.520 -1.990 0.00 0.00 0 -ATOM 59 H 1 1 6.228 -5.692 -2.918 0.00 0.00 0 -ATOM 60 H 1 1 5.166 -5.763 -1.950 0.00 0.00 0 -ATOM 61 O 1 1 5.662 -2.271 -5.739 0.00 0.00 0 -ATOM 62 H 1 1 6.409 -1.746 -5.385 0.00 0.00 0 -ATOM 63 H 1 1 4.890 -1.871 -5.300 0.00 0.00 0 -ATOM 64 O 1 1 3.347 -1.171 -4.619 0.00 0.00 0 -ATOM 65 H 1 1 2.506 -1.593 -4.914 0.00 0.00 0 -ATOM 66 H 1 1 3.286 -1.224 -3.604 0.00 0.00 0 -ATOM 67 O 1 1 6.183 -2.897 -1.091 0.00 0.00 0 -ATOM 68 H 1 1 6.193 -3.840 -1.377 0.00 0.00 0 -ATOM 69 H 1 1 6.024 -2.953 -0.204 0.00 0.00 0 -ATOM 70 O 1 1 3.561 -1.475 -2.097 0.00 0.00 0 -ATOM 71 H 1 1 4.508 -1.733 -1.789 0.00 0.00 0 -ATOM 72 H 1 1 3.488 -0.563 -1.666 0.00 0.00 0 -ATOM 73 O 1 1 -5.858 1.549 -5.382 0.00 0.00 0 -ATOM 74 H 1 1 -5.973 0.546 -5.186 0.00 0.00 0 -ATOM 75 H 1 1 -5.783 1.493 -6.377 0.00 0.00 0 -ATOM 76 O 1 1 -3.426 2.889 -4.392 0.00 0.00 0 -ATOM 77 H 1 1 -4.202 2.380 -4.549 0.00 0.00 0 -ATOM 78 H 1 1 -2.751 2.260 -4.866 0.00 0.00 0 -ATOM 79 O 1 1 -5.912 1.510 -1.160 0.00 0.00 0 -ATOM 80 H 1 1 -5.879 0.527 -1.388 0.00 0.00 0 -ATOM 81 H 1 1 -6.813 1.828 -1.598 0.00 0.00 0 -ATOM 82 O 1 1 -3.123 3.028 -1.782 0.00 0.00 0 -ATOM 83 H 1 1 -3.017 2.910 -2.750 0.00 0.00 0 -ATOM 84 H 1 1 -3.974 2.682 -1.510 0.00 0.00 0 -ATOM 85 O 1 1 -3.154 5.299 -5.107 0.00 0.00 0 -ATOM 86 H 1 1 -3.260 4.393 -4.686 0.00 0.00 0 -ATOM 87 H 1 1 -4.077 5.647 -5.030 0.00 0.00 0 -ATOM 88 O 1 1 -5.578 6.298 -4.734 0.00 0.00 0 -ATOM 89 H 1 1 -5.416 7.223 -5.133 0.00 0.00 0 -ATOM 90 H 1 1 -5.567 6.630 -3.818 0.00 0.00 0 -ATOM 91 O 1 1 -3.048 5.430 -0.867 0.00 0.00 0 -ATOM 92 H 1 1 -3.028 4.469 -1.157 0.00 0.00 0 -ATOM 93 H 1 1 -2.222 5.773 -1.305 0.00 0.00 0 -ATOM 94 O 1 1 -5.428 6.692 -2.038 0.00 0.00 0 -ATOM 95 H 1 1 -5.441 7.619 -1.748 0.00 0.00 0 -ATOM 96 H 1 1 -4.584 6.417 -1.657 0.00 0.00 0 -ATOM 97 O 1 1 -1.541 1.336 -5.299 0.00 0.00 0 -ATOM 98 H 1 1 -1.548 0.335 -5.104 0.00 0.00 0 -ATOM 99 H 1 1 -1.538 1.292 -6.303 0.00 0.00 0 -ATOM 100 O 1 1 0.906 2.521 -4.893 0.00 0.00 0 -ATOM 101 H 1 1 -0.027 2.202 -5.149 0.00 0.00 0 -ATOM 102 H 1 1 0.912 3.460 -5.264 0.00 0.00 0 -ATOM 103 O 1 1 -1.076 1.187 -1.422 0.00 0.00 0 -ATOM 104 H 1 1 -1.711 1.947 -1.566 0.00 0.00 0 -ATOM 105 H 1 1 -0.173 1.505 -1.729 0.00 0.00 0 -ATOM 106 O 1 1 1.384 2.294 -2.147 0.00 0.00 0 -ATOM 107 H 1 1 1.241 2.388 -3.186 0.00 0.00 0 -ATOM 108 H 1 1 1.305 3.226 -1.886 0.00 0.00 0 -ATOM 109 O 1 1 1.242 5.185 -5.396 0.00 0.00 0 -ATOM 110 H 1 1 0.506 5.695 -5.007 0.00 0.00 0 -ATOM 111 H 1 1 1.949 5.772 -5.139 0.00 0.00 0 -ATOM 112 O 1 1 -0.952 6.645 -4.526 0.00 0.00 0 -ATOM 113 H 1 1 -1.057 7.489 -4.971 0.00 0.00 0 -ATOM 114 H 1 1 -1.754 6.158 -4.644 0.00 0.00 0 -ATOM 115 O 1 1 1.438 4.897 -1.422 0.00 0.00 0 -ATOM 116 H 1 1 0.711 5.531 -1.651 0.00 0.00 0 -ATOM 117 H 1 1 1.337 4.898 -0.448 0.00 0.00 0 -ATOM 118 O 1 1 -0.548 6.432 -2.023 0.00 0.00 0 -ATOM 119 H 1 1 -0.697 7.424 -1.792 0.00 0.00 0 -ATOM 120 H 1 1 -0.670 6.548 -3.039 0.00 0.00 0 -ATOM 121 O 1 1 3.581 1.370 -5.309 0.00 0.00 0 -ATOM 122 H 1 1 3.551 0.373 -5.103 0.00 0.00 0 -ATOM 123 H 1 1 2.687 1.642 -5.164 0.00 0.00 0 -ATOM 124 O 1 1 5.622 2.990 -4.652 0.00 0.00 0 -ATOM 125 H 1 1 6.414 2.492 -5.025 0.00 0.00 0 -ATOM 126 H 1 1 4.928 2.375 -4.987 0.00 0.00 0 -ATOM 127 O 1 1 3.441 1.041 -1.021 0.00 0.00 0 -ATOM 128 H 1 1 2.672 1.586 -1.351 0.00 0.00 0 -ATOM 129 H 1 1 4.272 1.508 -1.364 0.00 0.00 0 -ATOM 130 O 1 1 5.441 2.422 -2.139 0.00 0.00 0 -ATOM 131 H 1 1 5.397 2.671 -3.120 0.00 0.00 0 -ATOM 132 H 1 1 5.553 3.361 -1.807 0.00 0.00 0 -ATOM 133 O 1 1 5.640 5.443 -5.397 0.00 0.00 0 -ATOM 134 H 1 1 6.614 5.594 -5.275 0.00 0.00 0 -ATOM 135 H 1 1 5.612 4.549 -5.000 0.00 0.00 0 -ATOM 136 O 1 1 3.499 6.790 -4.636 0.00 0.00 0 -ATOM 137 H 1 1 3.647 7.694 -4.947 0.00 0.00 0 -ATOM 138 H 1 1 4.253 6.284 -4.916 0.00 0.00 0 -ATOM 139 O 1 1 5.813 5.057 -1.593 0.00 0.00 0 -ATOM 140 H 1 1 6.466 5.596 -2.117 0.00 0.00 0 -ATOM 141 H 1 1 5.040 5.624 -1.765 0.00 0.00 0 -ATOM 142 O 1 1 3.544 6.341 -2.075 0.00 0.00 0 -ATOM 143 H 1 1 2.796 5.693 -1.960 0.00 0.00 0 -ATOM 144 H 1 1 3.470 6.587 -3.022 0.00 0.00 0 -ATOM 145 O 1 1 -5.645 -6.793 1.207 0.00 0.00 0 -ATOM 146 H 1 1 -6.481 -6.529 1.726 0.00 0.00 0 -ATOM 147 H 1 1 -5.679 -7.779 1.410 0.00 0.00 0 -ATOM 148 O 1 1 -3.428 -5.030 1.618 0.00 0.00 0 -ATOM 149 H 1 1 -4.022 -5.678 1.301 0.00 0.00 0 -ATOM 150 H 1 1 -2.633 -5.495 1.312 0.00 0.00 0 -ATOM 151 O 1 1 -5.281 -6.446 5.206 0.00 0.00 0 -ATOM 152 H 1 1 -5.352 -6.531 6.172 0.00 0.00 0 -ATOM 153 H 1 1 -6.190 -6.035 5.098 0.00 0.00 0 -ATOM 154 O 1 1 -3.194 -4.931 4.309 0.00 0.00 0 -ATOM 155 H 1 1 -3.254 -5.039 3.362 0.00 0.00 0 -ATOM 156 H 1 1 -3.892 -5.614 4.588 0.00 0.00 0 -ATOM 157 O 1 1 -3.568 -2.209 1.199 0.00 0.00 0 -ATOM 158 H 1 1 -3.510 -3.166 1.414 0.00 0.00 0 -ATOM 159 H 1 1 -2.676 -1.966 1.477 0.00 0.00 0 -ATOM 160 O 1 1 -5.986 -1.504 1.858 0.00 0.00 0 -ATOM 161 H 1 1 -5.080 -1.745 1.636 0.00 0.00 0 -ATOM 162 H 1 1 -5.947 -0.544 1.577 0.00 0.00 0 -ATOM 163 O 1 1 -3.424 -2.348 5.373 0.00 0.00 0 -ATOM 164 H 1 1 -3.429 -3.305 5.040 0.00 0.00 0 -ATOM 165 H 1 1 -2.530 -2.035 5.028 0.00 0.00 0 -ATOM 166 O 1 1 -5.913 -1.423 4.721 0.00 0.00 0 -ATOM 167 H 1 1 -5.944 -1.561 3.755 0.00 0.00 0 -ATOM 168 H 1 1 -5.017 -1.751 4.895 0.00 0.00 0 -ATOM 169 O 1 1 -1.175 -6.517 1.176 0.00 0.00 0 -ATOM 170 H 1 1 -0.295 -6.168 1.483 0.00 0.00 0 -ATOM 171 H 1 1 -1.084 -7.439 1.417 0.00 0.00 0 -ATOM 172 O 1 1 1.248 -5.316 1.771 0.00 0.00 0 -ATOM 173 H 1 1 1.363 -5.234 2.760 0.00 0.00 0 -ATOM 174 H 1 1 1.926 -5.930 1.524 0.00 0.00 0 -ATOM 175 O 1 1 -1.119 -6.276 5.313 0.00 0.00 0 -ATOM 176 H 1 1 -1.839 -5.685 4.980 0.00 0.00 0 -ATOM 177 H 1 1 -1.218 -7.185 4.835 0.00 0.00 0 -ATOM 178 O 1 1 1.106 -5.236 4.461 0.00 0.00 0 -ATOM 179 H 1 1 0.313 -5.641 4.860 0.00 0.00 0 -ATOM 180 H 1 1 0.980 -4.393 4.943 0.00 0.00 0 -ATOM 181 O 1 1 0.866 -2.629 1.274 0.00 0.00 0 -ATOM 182 H 1 1 1.082 -2.674 0.305 0.00 0.00 0 -ATOM 183 H 1 1 0.940 -3.597 1.320 0.00 0.00 0 -ATOM 184 O 1 1 -1.347 -1.440 2.220 0.00 0.00 0 -ATOM 185 H 1 1 -0.505 -1.823 1.881 0.00 0.00 0 -ATOM 186 H 1 1 -1.434 -0.521 1.828 0.00 0.00 0 -ATOM 187 O 1 1 0.939 -2.833 5.570 0.00 0.00 0 -ATOM 188 H 1 1 0.094 -2.267 5.337 0.00 0.00 0 -ATOM 189 H 1 1 1.726 -2.266 5.241 0.00 0.00 0 -ATOM 190 O 1 1 -1.165 -1.425 4.740 0.00 0.00 0 -ATOM 191 H 1 1 -1.087 -1.462 3.687 0.00 0.00 0 -ATOM 192 H 1 1 -1.250 -0.472 4.924 0.00 0.00 0 -ATOM 193 O 1 1 3.373 -6.949 1.384 0.00 0.00 0 -ATOM 194 H 1 1 4.212 -6.550 1.747 0.00 0.00 0 -ATOM 195 H 1 1 3.516 -7.852 1.657 0.00 0.00 0 -ATOM 196 O 1 1 5.626 -5.611 2.169 0.00 0.00 0 -ATOM 197 H 1 1 5.706 -5.421 3.137 0.00 0.00 0 -ATOM 198 H 1 1 5.444 -4.724 1.777 0.00 0.00 0 -ATOM 199 O 1 1 3.421 -6.274 5.201 0.00 0.00 0 -ATOM 200 H 1 1 2.570 -6.053 4.856 0.00 0.00 0 -ATOM 201 H 1 1 3.275 -7.232 4.966 0.00 0.00 0 -ATOM 202 O 1 1 5.729 -5.307 4.842 0.00 0.00 0 -ATOM 203 H 1 1 4.843 -5.642 5.078 0.00 0.00 0 -ATOM 204 H 1 1 5.663 -4.321 5.047 0.00 0.00 0 -ATOM 205 O 1 1 5.156 -2.956 1.347 0.00 0.00 0 -ATOM 206 H 1 1 5.928 -2.493 1.732 0.00 0.00 0 -ATOM 207 H 1 1 4.327 -2.510 1.648 0.00 0.00 0 -ATOM 208 O 1 1 3.118 -1.422 1.949 0.00 0.00 0 -ATOM 209 H 1 1 2.281 -1.829 1.724 0.00 0.00 0 -ATOM 210 H 1 1 2.943 -1.288 2.913 0.00 0.00 0 -ATOM 211 O 1 1 5.242 -2.531 5.149 0.00 0.00 0 -ATOM 212 H 1 1 5.462 -2.589 6.189 0.00 0.00 0 -ATOM 213 H 1 1 6.099 -1.985 4.942 0.00 0.00 0 -ATOM 214 O 1 1 2.936 -1.137 4.661 0.00 0.00 0 -ATOM 215 H 1 1 3.735 -1.674 4.863 0.00 0.00 0 -ATOM 216 H 1 1 3.239 -0.265 4.917 0.00 0.00 0 -ATOM 217 O 1 1 -5.581 1.064 1.451 0.00 0.00 0 -ATOM 218 H 1 1 -5.700 1.319 0.559 0.00 0.00 0 -ATOM 219 H 1 1 -6.383 1.463 1.673 0.00 0.00 0 -ATOM 220 O 1 1 -3.384 2.428 2.247 0.00 0.00 0 -ATOM 221 H 1 1 -4.150 1.879 1.915 0.00 0.00 0 -ATOM 222 H 1 1 -2.655 1.797 2.000 0.00 0.00 0 -ATOM 223 O 1 1 -5.637 1.157 5.372 0.00 0.00 0 -ATOM 224 H 1 1 -5.876 0.228 5.247 0.00 0.00 0 -ATOM 225 H 1 1 -6.420 1.600 4.945 0.00 0.00 0 -ATOM 226 O 1 1 -3.590 2.980 4.834 0.00 0.00 0 -ATOM 227 H 1 1 -3.741 2.934 3.819 0.00 0.00 0 -ATOM 228 H 1 1 -4.261 2.213 5.116 0.00 0.00 0 -ATOM 229 O 1 1 -3.352 5.195 1.876 0.00 0.00 0 -ATOM 230 H 1 1 -3.449 5.284 0.903 0.00 0.00 0 -ATOM 231 H 1 1 -3.284 4.227 1.871 0.00 0.00 0 -ATOM 232 O 1 1 -5.923 6.218 2.137 0.00 0.00 0 -ATOM 233 H 1 1 -5.040 5.824 2.122 0.00 0.00 0 -ATOM 234 H 1 1 -5.867 6.377 3.050 0.00 0.00 0 -ATOM 235 O 1 1 -3.175 5.486 5.613 0.00 0.00 0 -ATOM 236 H 1 1 -3.054 5.426 6.543 0.00 0.00 0 -ATOM 237 H 1 1 -3.395 4.553 5.430 0.00 0.00 0 -ATOM 238 O 1 1 -5.466 6.632 4.777 0.00 0.00 0 -ATOM 239 H 1 1 -5.259 7.667 4.923 0.00 0.00 0 -ATOM 240 H 1 1 -4.599 6.251 4.983 0.00 0.00 0 -ATOM 241 O 1 1 -1.290 0.929 1.260 0.00 0.00 0 -ATOM 242 H 1 1 -1.225 1.205 0.310 0.00 0.00 0 -ATOM 243 H 1 1 -0.417 1.439 1.570 0.00 0.00 0 -ATOM 244 O 1 1 0.904 2.314 1.871 0.00 0.00 0 -ATOM 245 H 1 1 0.949 2.454 2.817 0.00 0.00 0 -ATOM 246 H 1 1 1.864 2.269 1.726 0.00 0.00 0 -ATOM 247 O 1 1 -1.315 1.339 5.314 0.00 0.00 0 -ATOM 248 H 1 1 -2.032 1.973 5.017 0.00 0.00 0 -ATOM 249 H 1 1 -0.496 1.797 4.962 0.00 0.00 0 -ATOM 250 O 1 1 0.885 2.461 4.584 0.00 0.00 0 -ATOM 251 H 1 1 1.010 3.344 4.897 0.00 0.00 0 -ATOM 252 H 1 1 1.803 2.132 4.863 0.00 0.00 0 -ATOM 253 O 1 1 1.156 5.014 1.277 0.00 0.00 0 -ATOM 254 H 1 1 0.729 4.175 1.498 0.00 0.00 0 -ATOM 255 H 1 1 0.485 5.582 1.630 0.00 0.00 0 -ATOM 256 O 1 1 -1.224 6.609 2.136 0.00 0.00 0 -ATOM 257 H 1 1 -2.042 6.071 1.992 0.00 0.00 0 -ATOM 258 H 1 1 -1.274 6.710 3.080 0.00 0.00 0 -ATOM 259 O 1 1 1.114 5.101 5.235 0.00 0.00 0 -ATOM 260 H 1 1 1.254 5.054 6.223 0.00 0.00 0 -ATOM 261 H 1 1 1.968 5.588 4.919 0.00 0.00 0 -ATOM 262 O 1 1 -1.204 6.752 4.719 0.00 0.00 0 -ATOM 263 H 1 1 -1.897 6.151 5.068 0.00 0.00 0 -ATOM 264 H 1 1 -0.372 6.233 4.969 0.00 0.00 0 -ATOM 265 O 1 1 3.594 1.196 1.484 0.00 0.00 0 -ATOM 266 H 1 1 3.521 1.138 0.528 0.00 0.00 0 -ATOM 267 H 1 1 3.320 0.223 1.624 0.00 0.00 0 -ATOM 268 O 1 1 5.795 2.464 2.008 0.00 0.00 0 -ATOM 269 H 1 1 4.895 2.152 1.700 0.00 0.00 0 -ATOM 270 H 1 1 5.746 3.376 1.550 0.00 0.00 0 -ATOM 271 O 1 1 3.282 1.883 5.384 0.00 0.00 0 -ATOM 272 H 1 1 3.391 1.802 6.398 0.00 0.00 0 -ATOM 273 H 1 1 4.249 2.173 5.093 0.00 0.00 0 -ATOM 274 O 1 1 5.703 2.699 4.699 0.00 0.00 0 -ATOM 275 H 1 1 5.736 2.661 3.714 0.00 0.00 0 -ATOM 276 H 1 1 5.816 3.654 4.851 0.00 0.00 0 -ATOM 277 O 1 1 5.626 4.844 0.942 0.00 0.00 0 -ATOM 278 H 1 1 5.709 4.978 -0.066 0.00 0.00 0 -ATOM 279 H 1 1 6.406 5.394 1.315 0.00 0.00 0 -ATOM 280 O 1 1 3.575 6.086 1.949 0.00 0.00 0 -ATOM 281 H 1 1 2.740 5.578 1.597 0.00 0.00 0 -ATOM 282 H 1 1 4.363 5.519 1.595 0.00 0.00 0 -ATOM 283 O 1 1 5.454 5.690 5.284 0.00 0.00 0 -ATOM 284 H 1 1 5.446 5.647 6.299 0.00 0.00 0 -ATOM 285 H 1 1 6.395 5.936 5.172 0.00 0.00 0 -ATOM 286 O 1 1 3.108 6.619 4.629 0.00 0.00 0 -ATOM 287 H 1 1 3.303 6.468 3.686 0.00 0.00 0 -ATOM 288 H 1 1 4.033 6.224 4.956 0.00 0.00 0 -END -TITLE Step: 800 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.321 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.433 -6.751 -5.538 0.00 0.00 0 -ATOM 2 H 1 1 -4.621 -6.237 -5.173 0.00 0.00 0 -ATOM 3 H 1 1 -6.111 -6.163 -5.288 0.00 0.00 0 -ATOM 4 O 1 1 -3.588 -4.950 -4.707 0.00 0.00 0 -ATOM 5 H 1 1 -3.492 -4.921 -3.765 0.00 0.00 0 -ATOM 6 H 1 1 -3.553 -3.978 -4.879 0.00 0.00 0 -ATOM 7 O 1 1 -5.227 -6.371 -1.233 0.00 0.00 0 -ATOM 8 H 1 1 -6.093 -5.937 -1.486 0.00 0.00 0 -ATOM 9 H 1 1 -5.410 -6.434 -0.273 0.00 0.00 0 -ATOM 10 O 1 1 -3.155 -5.032 -1.969 0.00 0.00 0 -ATOM 11 H 1 1 -4.001 -5.542 -1.679 0.00 0.00 0 -ATOM 12 H 1 1 -3.391 -4.144 -1.568 0.00 0.00 0 -ATOM 13 O 1 1 -3.678 -2.464 -5.354 0.00 0.00 0 -ATOM 14 H 1 1 -2.909 -1.937 -5.111 0.00 0.00 0 -ATOM 15 H 1 1 -3.493 -2.466 -6.293 0.00 0.00 0 -ATOM 16 O 1 1 -5.860 -0.979 -4.656 0.00 0.00 0 -ATOM 17 H 1 1 -5.115 -1.522 -4.998 0.00 0.00 0 -ATOM 18 H 1 1 -5.755 -0.943 -3.653 0.00 0.00 0 -ATOM 19 O 1 1 -3.630 -2.444 -1.421 0.00 0.00 0 -ATOM 20 H 1 1 -2.686 -2.164 -1.592 0.00 0.00 0 -ATOM 21 H 1 1 -3.570 -2.195 -0.440 0.00 0.00 0 -ATOM 22 O 1 1 -5.842 -1.039 -1.971 0.00 0.00 0 -ATOM 23 H 1 1 -4.987 -1.481 -1.912 0.00 0.00 0 -ATOM 24 H 1 1 -6.458 -1.722 -1.513 0.00 0.00 0 -ATOM 25 O 1 1 -1.266 -6.550 -5.375 0.00 0.00 0 -ATOM 26 H 1 1 -1.998 -5.916 -5.240 0.00 0.00 0 -ATOM 27 H 1 1 -1.293 -6.563 -6.355 0.00 0.00 0 -ATOM 28 O 1 1 1.184 -5.266 -4.700 0.00 0.00 0 -ATOM 29 H 1 1 0.307 -5.754 -4.925 0.00 0.00 0 -ATOM 30 H 1 1 1.170 -5.314 -3.728 0.00 0.00 0 -ATOM 31 O 1 1 -0.954 -6.604 -1.511 0.00 0.00 0 -ATOM 32 H 1 1 -1.715 -6.090 -1.918 0.00 0.00 0 -ATOM 33 H 1 1 -1.143 -6.417 -0.558 0.00 0.00 0 -ATOM 34 O 1 1 1.412 -5.244 -2.082 0.00 0.00 0 -ATOM 35 H 1 1 0.630 -5.757 -1.808 0.00 0.00 0 -ATOM 36 H 1 1 2.176 -5.888 -1.803 0.00 0.00 0 -ATOM 37 O 1 1 1.074 -2.581 -5.091 0.00 0.00 0 -ATOM 38 H 1 1 1.083 -3.543 -4.847 0.00 0.00 0 -ATOM 39 H 1 1 0.922 -2.708 -6.077 0.00 0.00 0 -ATOM 40 O 1 1 -1.406 -1.190 -4.470 0.00 0.00 0 -ATOM 41 H 1 1 -0.615 -1.713 -4.769 0.00 0.00 0 -ATOM 42 H 1 1 -1.277 -1.383 -3.513 0.00 0.00 0 -ATOM 43 O 1 1 1.415 -2.792 -1.283 0.00 0.00 0 -ATOM 44 H 1 1 1.479 -3.678 -1.780 0.00 0.00 0 -ATOM 45 H 1 1 2.151 -2.379 -1.761 0.00 0.00 0 -ATOM 46 O 1 1 -1.082 -1.524 -1.915 0.00 0.00 0 -ATOM 47 H 1 1 -0.256 -1.904 -1.594 0.00 0.00 0 -ATOM 48 H 1 1 -1.039 -0.571 -1.678 0.00 0.00 0 -ATOM 49 O 1 1 3.657 -6.164 -5.538 0.00 0.00 0 -ATOM 50 H 1 1 2.789 -5.752 -5.227 0.00 0.00 0 -ATOM 51 H 1 1 3.515 -6.217 -6.509 0.00 0.00 0 -ATOM 52 O 1 1 6.096 -5.282 -4.651 0.00 0.00 0 -ATOM 53 H 1 1 5.339 -5.618 -5.126 0.00 0.00 0 -ATOM 54 H 1 1 6.002 -4.329 -4.810 0.00 0.00 0 -ATOM 55 O 1 1 3.371 -6.732 -1.232 0.00 0.00 0 -ATOM 56 H 1 1 3.600 -7.729 -1.491 0.00 0.00 0 -ATOM 57 H 1 1 3.402 -6.754 -0.264 0.00 0.00 0 -ATOM 58 O 1 1 6.084 -5.522 -1.996 0.00 0.00 0 -ATOM 59 H 1 1 6.224 -5.703 -2.957 0.00 0.00 0 -ATOM 60 H 1 1 5.163 -5.742 -1.944 0.00 0.00 0 -ATOM 61 O 1 1 5.672 -2.275 -5.740 0.00 0.00 0 -ATOM 62 H 1 1 6.443 -1.744 -5.418 0.00 0.00 0 -ATOM 63 H 1 1 4.825 -1.904 -5.204 0.00 0.00 0 -ATOM 64 O 1 1 3.345 -1.157 -4.615 0.00 0.00 0 -ATOM 65 H 1 1 2.542 -1.630 -4.842 0.00 0.00 0 -ATOM 66 H 1 1 3.229 -1.209 -3.578 0.00 0.00 0 -ATOM 67 O 1 1 6.185 -2.902 -1.104 0.00 0.00 0 -ATOM 68 H 1 1 6.169 -3.901 -1.355 0.00 0.00 0 -ATOM 69 H 1 1 5.975 -2.981 -0.138 0.00 0.00 0 -ATOM 70 O 1 1 3.550 -1.465 -2.096 0.00 0.00 0 -ATOM 71 H 1 1 4.475 -1.678 -1.782 0.00 0.00 0 -ATOM 72 H 1 1 3.433 -0.544 -1.669 0.00 0.00 0 -ATOM 73 O 1 1 -5.870 1.550 -5.374 0.00 0.00 0 -ATOM 74 H 1 1 -5.921 0.554 -5.208 0.00 0.00 0 -ATOM 75 H 1 1 -5.758 1.476 -6.304 0.00 0.00 0 -ATOM 76 O 1 1 -3.421 2.899 -4.398 0.00 0.00 0 -ATOM 77 H 1 1 -4.261 2.428 -4.567 0.00 0.00 0 -ATOM 78 H 1 1 -2.763 2.262 -4.838 0.00 0.00 0 -ATOM 79 O 1 1 -5.901 1.506 -1.159 0.00 0.00 0 -ATOM 80 H 1 1 -5.834 0.531 -1.435 0.00 0.00 0 -ATOM 81 H 1 1 -6.790 1.847 -1.623 0.00 0.00 0 -ATOM 82 O 1 1 -3.134 3.028 -1.786 0.00 0.00 0 -ATOM 83 H 1 1 -2.981 2.927 -2.751 0.00 0.00 0 -ATOM 84 H 1 1 -3.984 2.623 -1.567 0.00 0.00 0 -ATOM 85 O 1 1 -3.157 5.302 -5.099 0.00 0.00 0 -ATOM 86 H 1 1 -3.235 4.446 -4.642 0.00 0.00 0 -ATOM 87 H 1 1 -4.108 5.689 -4.966 0.00 0.00 0 -ATOM 88 O 1 1 -5.563 6.303 -4.731 0.00 0.00 0 -ATOM 89 H 1 1 -5.419 7.216 -5.170 0.00 0.00 0 -ATOM 90 H 1 1 -5.553 6.637 -3.765 0.00 0.00 0 -ATOM 91 O 1 1 -3.054 5.425 -0.877 0.00 0.00 0 -ATOM 92 H 1 1 -3.070 4.501 -1.176 0.00 0.00 0 -ATOM 93 H 1 1 -2.268 5.753 -1.301 0.00 0.00 0 -ATOM 94 O 1 1 -5.436 6.684 -2.022 0.00 0.00 0 -ATOM 95 H 1 1 -5.444 7.608 -1.736 0.00 0.00 0 -ATOM 96 H 1 1 -4.591 6.379 -1.709 0.00 0.00 0 -ATOM 97 O 1 1 -1.536 1.323 -5.306 0.00 0.00 0 -ATOM 98 H 1 1 -1.492 0.356 -5.120 0.00 0.00 0 -ATOM 99 H 1 1 -1.547 1.307 -6.301 0.00 0.00 0 -ATOM 100 O 1 1 0.922 2.528 -4.891 0.00 0.00 0 -ATOM 101 H 1 1 -0.001 2.243 -5.119 0.00 0.00 0 -ATOM 102 H 1 1 0.902 3.406 -5.222 0.00 0.00 0 -ATOM 103 O 1 1 -1.087 1.189 -1.415 0.00 0.00 0 -ATOM 104 H 1 1 -1.670 1.918 -1.555 0.00 0.00 0 -ATOM 105 H 1 1 -0.179 1.516 -1.708 0.00 0.00 0 -ATOM 106 O 1 1 1.390 2.294 -2.167 0.00 0.00 0 -ATOM 107 H 1 1 1.188 2.388 -3.144 0.00 0.00 0 -ATOM 108 H 1 1 1.259 3.234 -1.907 0.00 0.00 0 -ATOM 109 O 1 1 1.238 5.189 -5.402 0.00 0.00 0 -ATOM 110 H 1 1 0.456 5.753 -5.035 0.00 0.00 0 -ATOM 111 H 1 1 1.927 5.758 -5.115 0.00 0.00 0 -ATOM 112 O 1 1 -0.953 6.640 -4.528 0.00 0.00 0 -ATOM 113 H 1 1 -1.066 7.510 -4.919 0.00 0.00 0 -ATOM 114 H 1 1 -1.814 6.106 -4.637 0.00 0.00 0 -ATOM 115 O 1 1 1.436 4.911 -1.429 0.00 0.00 0 -ATOM 116 H 1 1 0.678 5.529 -1.638 0.00 0.00 0 -ATOM 117 H 1 1 1.344 4.881 -0.418 0.00 0.00 0 -ATOM 118 O 1 1 -0.541 6.432 -2.037 0.00 0.00 0 -ATOM 119 H 1 1 -0.678 7.433 -1.849 0.00 0.00 0 -ATOM 120 H 1 1 -0.637 6.546 -3.081 0.00 0.00 0 -ATOM 121 O 1 1 3.577 1.350 -5.305 0.00 0.00 0 -ATOM 122 H 1 1 3.487 0.400 -5.131 0.00 0.00 0 -ATOM 123 H 1 1 2.679 1.657 -5.087 0.00 0.00 0 -ATOM 124 O 1 1 5.628 2.996 -4.667 0.00 0.00 0 -ATOM 125 H 1 1 6.425 2.470 -4.984 0.00 0.00 0 -ATOM 126 H 1 1 4.904 2.352 -4.950 0.00 0.00 0 -ATOM 127 O 1 1 3.438 1.034 -1.022 0.00 0.00 0 -ATOM 128 H 1 1 2.688 1.586 -1.344 0.00 0.00 0 -ATOM 129 H 1 1 4.258 1.497 -1.385 0.00 0.00 0 -ATOM 130 O 1 1 5.452 2.422 -2.132 0.00 0.00 0 -ATOM 131 H 1 1 5.444 2.688 -3.140 0.00 0.00 0 -ATOM 132 H 1 1 5.561 3.365 -1.844 0.00 0.00 0 -ATOM 133 O 1 1 5.644 5.440 -5.395 0.00 0.00 0 -ATOM 134 H 1 1 6.657 5.554 -5.189 0.00 0.00 0 -ATOM 135 H 1 1 5.598 4.528 -4.972 0.00 0.00 0 -ATOM 136 O 1 1 3.495 6.793 -4.611 0.00 0.00 0 -ATOM 137 H 1 1 3.669 7.696 -4.888 0.00 0.00 0 -ATOM 138 H 1 1 4.278 6.263 -4.848 0.00 0.00 0 -ATOM 139 O 1 1 5.816 5.048 -1.611 0.00 0.00 0 -ATOM 140 H 1 1 6.449 5.548 -2.128 0.00 0.00 0 -ATOM 141 H 1 1 5.056 5.626 -1.778 0.00 0.00 0 -ATOM 142 O 1 1 3.547 6.354 -2.083 0.00 0.00 0 -ATOM 143 H 1 1 2.794 5.772 -1.970 0.00 0.00 0 -ATOM 144 H 1 1 3.432 6.569 -3.042 0.00 0.00 0 -ATOM 145 O 1 1 -5.656 -6.789 1.232 0.00 0.00 0 -ATOM 146 H 1 1 -6.461 -6.472 1.711 0.00 0.00 0 -ATOM 147 H 1 1 -5.683 -7.743 1.389 0.00 0.00 0 -ATOM 148 O 1 1 -3.441 -5.032 1.609 0.00 0.00 0 -ATOM 149 H 1 1 -4.035 -5.725 1.297 0.00 0.00 0 -ATOM 150 H 1 1 -2.609 -5.524 1.327 0.00 0.00 0 -ATOM 151 O 1 1 -5.281 -6.454 5.202 0.00 0.00 0 -ATOM 152 H 1 1 -5.383 -6.537 6.148 0.00 0.00 0 -ATOM 153 H 1 1 -6.173 -6.048 5.068 0.00 0.00 0 -ATOM 154 O 1 1 -3.189 -4.946 4.312 0.00 0.00 0 -ATOM 155 H 1 1 -3.292 -5.082 3.328 0.00 0.00 0 -ATOM 156 H 1 1 -3.921 -5.582 4.660 0.00 0.00 0 -ATOM 157 O 1 1 -3.559 -2.210 1.201 0.00 0.00 0 -ATOM 158 H 1 1 -3.548 -3.169 1.439 0.00 0.00 0 -ATOM 159 H 1 1 -2.660 -2.000 1.583 0.00 0.00 0 -ATOM 160 O 1 1 -5.997 -1.504 1.870 0.00 0.00 0 -ATOM 161 H 1 1 -5.027 -1.766 1.612 0.00 0.00 0 -ATOM 162 H 1 1 -5.989 -0.554 1.498 0.00 0.00 0 -ATOM 163 O 1 1 -3.421 -2.345 5.361 0.00 0.00 0 -ATOM 164 H 1 1 -3.412 -3.226 5.020 0.00 0.00 0 -ATOM 165 H 1 1 -2.538 -2.002 4.988 0.00 0.00 0 -ATOM 166 O 1 1 -5.919 -1.409 4.726 0.00 0.00 0 -ATOM 167 H 1 1 -5.967 -1.554 3.729 0.00 0.00 0 -ATOM 168 H 1 1 -5.042 -1.724 4.885 0.00 0.00 0 -ATOM 169 O 1 1 -1.163 -6.506 1.158 0.00 0.00 0 -ATOM 170 H 1 1 -0.296 -6.139 1.449 0.00 0.00 0 -ATOM 171 H 1 1 -1.042 -7.467 1.403 0.00 0.00 0 -ATOM 172 O 1 1 1.259 -5.311 1.768 0.00 0.00 0 -ATOM 173 H 1 1 1.308 -5.283 2.756 0.00 0.00 0 -ATOM 174 H 1 1 1.883 -5.967 1.502 0.00 0.00 0 -ATOM 175 O 1 1 -1.100 -6.287 5.309 0.00 0.00 0 -ATOM 176 H 1 1 -1.855 -5.716 4.970 0.00 0.00 0 -ATOM 177 H 1 1 -1.306 -7.146 4.877 0.00 0.00 0 -ATOM 178 O 1 1 1.095 -5.241 4.447 0.00 0.00 0 -ATOM 179 H 1 1 0.284 -5.710 4.820 0.00 0.00 0 -ATOM 180 H 1 1 0.996 -4.362 4.870 0.00 0.00 0 -ATOM 181 O 1 1 0.865 -2.634 1.272 0.00 0.00 0 -ATOM 182 H 1 1 1.034 -2.688 0.330 0.00 0.00 0 -ATOM 183 H 1 1 1.021 -3.656 1.278 0.00 0.00 0 -ATOM 184 O 1 1 -1.352 -1.440 2.215 0.00 0.00 0 -ATOM 185 H 1 1 -0.436 -1.806 1.930 0.00 0.00 0 -ATOM 186 H 1 1 -1.379 -0.525 1.757 0.00 0.00 0 -ATOM 187 O 1 1 0.956 -2.822 5.564 0.00 0.00 0 -ATOM 188 H 1 1 0.142 -2.297 5.305 0.00 0.00 0 -ATOM 189 H 1 1 1.704 -2.267 5.256 0.00 0.00 0 -ATOM 190 O 1 1 -1.175 -1.428 4.731 0.00 0.00 0 -ATOM 191 H 1 1 -1.003 -1.438 3.740 0.00 0.00 0 -ATOM 192 H 1 1 -1.282 -0.496 4.926 0.00 0.00 0 -ATOM 193 O 1 1 3.378 -6.945 1.372 0.00 0.00 0 -ATOM 194 H 1 1 4.146 -6.578 1.775 0.00 0.00 0 -ATOM 195 H 1 1 3.456 -7.886 1.659 0.00 0.00 0 -ATOM 196 O 1 1 5.622 -5.615 2.156 0.00 0.00 0 -ATOM 197 H 1 1 5.734 -5.370 3.133 0.00 0.00 0 -ATOM 198 H 1 1 5.439 -4.696 1.824 0.00 0.00 0 -ATOM 199 O 1 1 3.425 -6.289 5.193 0.00 0.00 0 -ATOM 200 H 1 1 2.520 -6.036 4.878 0.00 0.00 0 -ATOM 201 H 1 1 3.285 -7.199 4.960 0.00 0.00 0 -ATOM 202 O 1 1 5.737 -5.305 4.853 0.00 0.00 0 -ATOM 203 H 1 1 4.799 -5.629 5.013 0.00 0.00 0 -ATOM 204 H 1 1 5.683 -4.347 5.051 0.00 0.00 0 -ATOM 205 O 1 1 5.150 -2.963 1.363 0.00 0.00 0 -ATOM 206 H 1 1 5.894 -2.442 1.655 0.00 0.00 0 -ATOM 207 H 1 1 4.318 -2.500 1.582 0.00 0.00 0 -ATOM 208 O 1 1 3.118 -1.425 1.952 0.00 0.00 0 -ATOM 209 H 1 1 2.249 -1.855 1.738 0.00 0.00 0 -ATOM 210 H 1 1 2.935 -1.340 2.892 0.00 0.00 0 -ATOM 211 O 1 1 5.253 -2.528 5.148 0.00 0.00 0 -ATOM 212 H 1 1 5.401 -2.591 6.147 0.00 0.00 0 -ATOM 213 H 1 1 6.065 -1.997 4.960 0.00 0.00 0 -ATOM 214 O 1 1 2.934 -1.136 4.655 0.00 0.00 0 -ATOM 215 H 1 1 3.770 -1.658 4.880 0.00 0.00 0 -ATOM 216 H 1 1 3.231 -0.264 4.906 0.00 0.00 0 -ATOM 217 O 1 1 -5.579 1.057 1.464 0.00 0.00 0 -ATOM 218 H 1 1 -5.674 1.297 0.514 0.00 0.00 0 -ATOM 219 H 1 1 -6.417 1.532 1.734 0.00 0.00 0 -ATOM 220 O 1 1 -3.384 2.419 2.237 0.00 0.00 0 -ATOM 221 H 1 1 -4.144 1.884 1.900 0.00 0.00 0 -ATOM 222 H 1 1 -2.679 1.789 2.019 0.00 0.00 0 -ATOM 223 O 1 1 -5.638 1.156 5.370 0.00 0.00 0 -ATOM 224 H 1 1 -5.847 0.215 5.211 0.00 0.00 0 -ATOM 225 H 1 1 -6.442 1.598 4.986 0.00 0.00 0 -ATOM 226 O 1 1 -3.597 2.983 4.846 0.00 0.00 0 -ATOM 227 H 1 1 -3.723 2.924 3.874 0.00 0.00 0 -ATOM 228 H 1 1 -4.269 2.249 5.096 0.00 0.00 0 -ATOM 229 O 1 1 -3.351 5.203 1.870 0.00 0.00 0 -ATOM 230 H 1 1 -3.475 5.244 0.864 0.00 0.00 0 -ATOM 231 H 1 1 -3.325 4.229 1.921 0.00 0.00 0 -ATOM 232 O 1 1 -5.932 6.214 2.125 0.00 0.00 0 -ATOM 233 H 1 1 -5.065 5.787 2.101 0.00 0.00 0 -ATOM 234 H 1 1 -5.866 6.384 3.104 0.00 0.00 0 -ATOM 235 O 1 1 -3.180 5.483 5.611 0.00 0.00 0 -ATOM 236 H 1 1 -3.019 5.431 6.591 0.00 0.00 0 -ATOM 237 H 1 1 -3.357 4.503 5.476 0.00 0.00 0 -ATOM 238 O 1 1 -5.469 6.648 4.768 0.00 0.00 0 -ATOM 239 H 1 1 -5.242 7.587 4.918 0.00 0.00 0 -ATOM 240 H 1 1 -4.580 6.212 5.050 0.00 0.00 0 -ATOM 241 O 1 1 -1.301 0.944 1.273 0.00 0.00 0 -ATOM 242 H 1 1 -1.237 1.185 0.338 0.00 0.00 0 -ATOM 243 H 1 1 -0.518 1.404 1.528 0.00 0.00 0 -ATOM 244 O 1 1 0.916 2.315 1.866 0.00 0.00 0 -ATOM 245 H 1 1 0.929 2.449 2.888 0.00 0.00 0 -ATOM 246 H 1 1 1.819 2.222 1.728 0.00 0.00 0 -ATOM 247 O 1 1 -1.293 1.345 5.312 0.00 0.00 0 -ATOM 248 H 1 1 -2.013 1.954 5.032 0.00 0.00 0 -ATOM 249 H 1 1 -0.482 1.812 5.012 0.00 0.00 0 -ATOM 250 O 1 1 0.886 2.441 4.581 0.00 0.00 0 -ATOM 251 H 1 1 0.966 3.355 4.894 0.00 0.00 0 -ATOM 252 H 1 1 1.811 2.156 4.896 0.00 0.00 0 -ATOM 253 O 1 1 1.164 5.009 1.276 0.00 0.00 0 -ATOM 254 H 1 1 0.732 4.176 1.496 0.00 0.00 0 -ATOM 255 H 1 1 0.473 5.615 1.587 0.00 0.00 0 -ATOM 256 O 1 1 -1.216 6.623 2.122 0.00 0.00 0 -ATOM 257 H 1 1 -1.988 6.058 1.979 0.00 0.00 0 -ATOM 258 H 1 1 -1.213 6.708 3.163 0.00 0.00 0 -ATOM 259 O 1 1 1.105 5.107 5.223 0.00 0.00 0 -ATOM 260 H 1 1 1.275 5.024 6.179 0.00 0.00 0 -ATOM 261 H 1 1 1.954 5.560 4.980 0.00 0.00 0 -ATOM 262 O 1 1 -1.205 6.766 4.736 0.00 0.00 0 -ATOM 263 H 1 1 -1.942 6.086 5.043 0.00 0.00 0 -ATOM 264 H 1 1 -0.429 6.327 4.969 0.00 0.00 0 -ATOM 265 O 1 1 3.592 1.192 1.487 0.00 0.00 0 -ATOM 266 H 1 1 3.540 1.058 0.477 0.00 0.00 0 -ATOM 267 H 1 1 3.344 0.240 1.671 0.00 0.00 0 -ATOM 268 O 1 1 5.785 2.470 1.981 0.00 0.00 0 -ATOM 269 H 1 1 4.893 2.176 1.668 0.00 0.00 0 -ATOM 270 H 1 1 5.778 3.364 1.534 0.00 0.00 0 -ATOM 271 O 1 1 3.266 1.899 5.387 0.00 0.00 0 -ATOM 272 H 1 1 3.411 1.828 6.325 0.00 0.00 0 -ATOM 273 H 1 1 4.182 2.192 5.104 0.00 0.00 0 -ATOM 274 O 1 1 5.698 2.701 4.705 0.00 0.00 0 -ATOM 275 H 1 1 5.732 2.647 3.721 0.00 0.00 0 -ATOM 276 H 1 1 5.760 3.639 4.889 0.00 0.00 0 -ATOM 277 O 1 1 5.622 4.845 0.956 0.00 0.00 0 -ATOM 278 H 1 1 5.733 4.962 -0.081 0.00 0.00 0 -ATOM 279 H 1 1 6.397 5.383 1.296 0.00 0.00 0 -ATOM 280 O 1 1 3.574 6.080 1.954 0.00 0.00 0 -ATOM 281 H 1 1 2.733 5.640 1.594 0.00 0.00 0 -ATOM 282 H 1 1 4.366 5.573 1.668 0.00 0.00 0 -ATOM 283 O 1 1 5.452 5.676 5.289 0.00 0.00 0 -ATOM 284 H 1 1 5.421 5.630 6.257 0.00 0.00 0 -ATOM 285 H 1 1 6.373 5.984 5.201 0.00 0.00 0 -ATOM 286 O 1 1 3.111 6.629 4.639 0.00 0.00 0 -ATOM 287 H 1 1 3.196 6.512 3.693 0.00 0.00 0 -ATOM 288 H 1 1 3.988 6.223 4.875 0.00 0.00 0 -END -TITLE Step: 810 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.312 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.443 -6.761 -5.526 0.00 0.00 0 -ATOM 2 H 1 1 -4.665 -6.206 -5.228 0.00 0.00 0 -ATOM 3 H 1 1 -6.146 -6.105 -5.288 0.00 0.00 0 -ATOM 4 O 1 1 -3.591 -4.950 -4.703 0.00 0.00 0 -ATOM 5 H 1 1 -3.557 -4.932 -3.718 0.00 0.00 0 -ATOM 6 H 1 1 -3.532 -3.968 -4.971 0.00 0.00 0 -ATOM 7 O 1 1 -5.230 -6.380 -1.221 0.00 0.00 0 -ATOM 8 H 1 1 -6.116 -5.937 -1.513 0.00 0.00 0 -ATOM 9 H 1 1 -5.352 -6.429 -0.267 0.00 0.00 0 -ATOM 10 O 1 1 -3.159 -5.050 -1.966 0.00 0.00 0 -ATOM 11 H 1 1 -3.943 -5.491 -1.625 0.00 0.00 0 -ATOM 12 H 1 1 -3.371 -4.167 -1.568 0.00 0.00 0 -ATOM 13 O 1 1 -3.688 -2.469 -5.338 0.00 0.00 0 -ATOM 14 H 1 1 -2.855 -1.915 -5.127 0.00 0.00 0 -ATOM 15 H 1 1 -3.477 -2.511 -6.301 0.00 0.00 0 -ATOM 16 O 1 1 -5.865 -0.971 -4.647 0.00 0.00 0 -ATOM 17 H 1 1 -5.074 -1.504 -5.025 0.00 0.00 0 -ATOM 18 H 1 1 -5.731 -0.937 -3.679 0.00 0.00 0 -ATOM 19 O 1 1 -3.628 -2.444 -1.427 0.00 0.00 0 -ATOM 20 H 1 1 -2.697 -2.101 -1.604 0.00 0.00 0 -ATOM 21 H 1 1 -3.584 -2.179 -0.489 0.00 0.00 0 -ATOM 22 O 1 1 -5.845 -1.049 -1.970 0.00 0.00 0 -ATOM 23 H 1 1 -5.026 -1.548 -1.895 0.00 0.00 0 -ATOM 24 H 1 1 -6.408 -1.725 -1.503 0.00 0.00 0 -ATOM 25 O 1 1 -1.259 -6.547 -5.353 0.00 0.00 0 -ATOM 26 H 1 1 -2.025 -5.920 -5.188 0.00 0.00 0 -ATOM 27 H 1 1 -1.225 -6.538 -6.332 0.00 0.00 0 -ATOM 28 O 1 1 1.201 -5.251 -4.716 0.00 0.00 0 -ATOM 29 H 1 1 0.357 -5.722 -4.915 0.00 0.00 0 -ATOM 30 H 1 1 1.149 -5.323 -3.675 0.00 0.00 0 -ATOM 31 O 1 1 -0.945 -6.584 -1.529 0.00 0.00 0 -ATOM 32 H 1 1 -1.710 -6.110 -1.881 0.00 0.00 0 -ATOM 33 H 1 1 -1.101 -6.426 -0.614 0.00 0.00 0 -ATOM 34 O 1 1 1.412 -5.245 -2.082 0.00 0.00 0 -ATOM 35 H 1 1 0.648 -5.818 -1.832 0.00 0.00 0 -ATOM 36 H 1 1 2.181 -5.860 -1.759 0.00 0.00 0 -ATOM 37 O 1 1 1.077 -2.585 -5.067 0.00 0.00 0 -ATOM 38 H 1 1 1.071 -3.581 -4.848 0.00 0.00 0 -ATOM 39 H 1 1 0.881 -2.669 -6.029 0.00 0.00 0 -ATOM 40 O 1 1 -1.412 -1.208 -4.465 0.00 0.00 0 -ATOM 41 H 1 1 -0.634 -1.668 -4.757 0.00 0.00 0 -ATOM 42 H 1 1 -1.206 -1.349 -3.445 0.00 0.00 0 -ATOM 43 O 1 1 1.419 -2.788 -1.288 0.00 0.00 0 -ATOM 44 H 1 1 1.451 -3.650 -1.713 0.00 0.00 0 -ATOM 45 H 1 1 2.151 -2.344 -1.750 0.00 0.00 0 -ATOM 46 O 1 1 -1.091 -1.527 -1.919 0.00 0.00 0 -ATOM 47 H 1 1 -0.219 -1.850 -1.596 0.00 0.00 0 -ATOM 48 H 1 1 -1.039 -0.596 -1.666 0.00 0.00 0 -ATOM 49 O 1 1 3.671 -6.156 -5.536 0.00 0.00 0 -ATOM 50 H 1 1 2.832 -5.791 -5.255 0.00 0.00 0 -ATOM 51 H 1 1 3.520 -6.199 -6.452 0.00 0.00 0 -ATOM 52 O 1 1 6.096 -5.273 -4.643 0.00 0.00 0 -ATOM 53 H 1 1 5.319 -5.662 -5.107 0.00 0.00 0 -ATOM 54 H 1 1 6.037 -4.294 -4.826 0.00 0.00 0 -ATOM 55 O 1 1 3.380 -6.749 -1.238 0.00 0.00 0 -ATOM 56 H 1 1 3.599 -7.710 -1.494 0.00 0.00 0 -ATOM 57 H 1 1 3.382 -6.790 -0.211 0.00 0.00 0 -ATOM 58 O 1 1 6.098 -5.522 -2.001 0.00 0.00 0 -ATOM 59 H 1 1 6.206 -5.667 -3.004 0.00 0.00 0 -ATOM 60 H 1 1 5.117 -5.736 -1.927 0.00 0.00 0 -ATOM 61 O 1 1 5.676 -2.279 -5.737 0.00 0.00 0 -ATOM 62 H 1 1 6.457 -1.737 -5.417 0.00 0.00 0 -ATOM 63 H 1 1 4.881 -1.956 -5.173 0.00 0.00 0 -ATOM 64 O 1 1 3.347 -1.144 -4.607 0.00 0.00 0 -ATOM 65 H 1 1 2.540 -1.703 -4.774 0.00 0.00 0 -ATOM 66 H 1 1 3.223 -1.215 -3.623 0.00 0.00 0 -ATOM 67 O 1 1 6.188 -2.915 -1.117 0.00 0.00 0 -ATOM 68 H 1 1 6.141 -3.875 -1.325 0.00 0.00 0 -ATOM 69 H 1 1 5.902 -2.999 -0.097 0.00 0.00 0 -ATOM 70 O 1 1 3.539 -1.448 -2.092 0.00 0.00 0 -ATOM 71 H 1 1 4.384 -1.626 -1.784 0.00 0.00 0 -ATOM 72 H 1 1 3.395 -0.573 -1.681 0.00 0.00 0 -ATOM 73 O 1 1 -5.883 1.550 -5.358 0.00 0.00 0 -ATOM 74 H 1 1 -5.872 0.594 -5.203 0.00 0.00 0 -ATOM 75 H 1 1 -5.713 1.447 -6.325 0.00 0.00 0 -ATOM 76 O 1 1 -3.420 2.906 -4.400 0.00 0.00 0 -ATOM 77 H 1 1 -4.316 2.481 -4.606 0.00 0.00 0 -ATOM 78 H 1 1 -2.786 2.288 -4.786 0.00 0.00 0 -ATOM 79 O 1 1 -5.891 1.501 -1.158 0.00 0.00 0 -ATOM 80 H 1 1 -5.829 0.586 -1.505 0.00 0.00 0 -ATOM 81 H 1 1 -6.686 1.815 -1.609 0.00 0.00 0 -ATOM 82 O 1 1 -3.141 3.027 -1.787 0.00 0.00 0 -ATOM 83 H 1 1 -3.026 2.941 -2.774 0.00 0.00 0 -ATOM 84 H 1 1 -4.000 2.551 -1.653 0.00 0.00 0 -ATOM 85 O 1 1 -3.161 5.315 -5.090 0.00 0.00 0 -ATOM 86 H 1 1 -3.223 4.449 -4.602 0.00 0.00 0 -ATOM 87 H 1 1 -4.086 5.675 -4.901 0.00 0.00 0 -ATOM 88 O 1 1 -5.541 6.315 -4.722 0.00 0.00 0 -ATOM 89 H 1 1 -5.448 7.175 -5.180 0.00 0.00 0 -ATOM 90 H 1 1 -5.539 6.595 -3.775 0.00 0.00 0 -ATOM 91 O 1 1 -3.061 5.421 -0.883 0.00 0.00 0 -ATOM 92 H 1 1 -3.107 4.498 -1.220 0.00 0.00 0 -ATOM 93 H 1 1 -2.269 5.740 -1.296 0.00 0.00 0 -ATOM 94 O 1 1 -5.445 6.676 -2.009 0.00 0.00 0 -ATOM 95 H 1 1 -5.433 7.613 -1.705 0.00 0.00 0 -ATOM 96 H 1 1 -4.582 6.331 -1.724 0.00 0.00 0 -ATOM 97 O 1 1 -1.532 1.312 -5.313 0.00 0.00 0 -ATOM 98 H 1 1 -1.433 0.369 -5.106 0.00 0.00 0 -ATOM 99 H 1 1 -1.548 1.304 -6.275 0.00 0.00 0 -ATOM 100 O 1 1 0.935 2.532 -4.885 0.00 0.00 0 -ATOM 101 H 1 1 0.055 2.275 -5.074 0.00 0.00 0 -ATOM 102 H 1 1 0.907 3.439 -5.190 0.00 0.00 0 -ATOM 103 O 1 1 -1.091 1.188 -1.408 0.00 0.00 0 -ATOM 104 H 1 1 -1.662 1.936 -1.568 0.00 0.00 0 -ATOM 105 H 1 1 -0.240 1.520 -1.668 0.00 0.00 0 -ATOM 106 O 1 1 1.389 2.294 -2.191 0.00 0.00 0 -ATOM 107 H 1 1 1.168 2.385 -3.084 0.00 0.00 0 -ATOM 108 H 1 1 1.240 3.248 -1.939 0.00 0.00 0 -ATOM 109 O 1 1 1.225 5.193 -5.406 0.00 0.00 0 -ATOM 110 H 1 1 0.461 5.763 -5.101 0.00 0.00 0 -ATOM 111 H 1 1 1.975 5.784 -5.074 0.00 0.00 0 -ATOM 112 O 1 1 -0.953 6.625 -4.526 0.00 0.00 0 -ATOM 113 H 1 1 -1.108 7.579 -4.892 0.00 0.00 0 -ATOM 114 H 1 1 -1.856 6.102 -4.681 0.00 0.00 0 -ATOM 115 O 1 1 1.433 4.920 -1.429 0.00 0.00 0 -ATOM 116 H 1 1 0.631 5.521 -1.626 0.00 0.00 0 -ATOM 117 H 1 1 1.365 4.893 -0.447 0.00 0.00 0 -ATOM 118 O 1 1 -0.537 6.436 -2.052 0.00 0.00 0 -ATOM 119 H 1 1 -0.646 7.375 -1.883 0.00 0.00 0 -ATOM 120 H 1 1 -0.600 6.526 -3.043 0.00 0.00 0 -ATOM 121 O 1 1 3.576 1.337 -5.297 0.00 0.00 0 -ATOM 122 H 1 1 3.423 0.382 -5.137 0.00 0.00 0 -ATOM 123 H 1 1 2.669 1.660 -5.003 0.00 0.00 0 -ATOM 124 O 1 1 5.629 3.001 -4.682 0.00 0.00 0 -ATOM 125 H 1 1 6.428 2.455 -4.937 0.00 0.00 0 -ATOM 126 H 1 1 4.904 2.351 -4.909 0.00 0.00 0 -ATOM 127 O 1 1 3.438 1.020 -1.023 0.00 0.00 0 -ATOM 128 H 1 1 2.709 1.586 -1.366 0.00 0.00 0 -ATOM 129 H 1 1 4.200 1.490 -1.423 0.00 0.00 0 -ATOM 130 O 1 1 5.464 2.425 -2.128 0.00 0.00 0 -ATOM 131 H 1 1 5.500 2.665 -3.098 0.00 0.00 0 -ATOM 132 H 1 1 5.566 3.350 -1.885 0.00 0.00 0 -ATOM 133 O 1 1 5.652 5.435 -5.388 0.00 0.00 0 -ATOM 134 H 1 1 6.620 5.554 -5.125 0.00 0.00 0 -ATOM 135 H 1 1 5.577 4.500 -4.974 0.00 0.00 0 -ATOM 136 O 1 1 3.486 6.798 -4.580 0.00 0.00 0 -ATOM 137 H 1 1 3.714 7.720 -4.853 0.00 0.00 0 -ATOM 138 H 1 1 4.345 6.263 -4.830 0.00 0.00 0 -ATOM 139 O 1 1 5.819 5.038 -1.627 0.00 0.00 0 -ATOM 140 H 1 1 6.470 5.507 -2.124 0.00 0.00 0 -ATOM 141 H 1 1 5.020 5.639 -1.798 0.00 0.00 0 -ATOM 142 O 1 1 3.552 6.368 -2.089 0.00 0.00 0 -ATOM 143 H 1 1 2.744 5.818 -1.945 0.00 0.00 0 -ATOM 144 H 1 1 3.391 6.534 -3.070 0.00 0.00 0 -ATOM 145 O 1 1 -5.670 -6.782 1.258 0.00 0.00 0 -ATOM 146 H 1 1 -6.440 -6.417 1.685 0.00 0.00 0 -ATOM 147 H 1 1 -5.712 -7.715 1.391 0.00 0.00 0 -ATOM 148 O 1 1 -3.449 -5.039 1.598 0.00 0.00 0 -ATOM 149 H 1 1 -4.084 -5.769 1.307 0.00 0.00 0 -ATOM 150 H 1 1 -2.609 -5.510 1.371 0.00 0.00 0 -ATOM 151 O 1 1 -5.279 -6.458 5.190 0.00 0.00 0 -ATOM 152 H 1 1 -5.412 -6.558 6.192 0.00 0.00 0 -ATOM 153 H 1 1 -6.143 -6.075 5.021 0.00 0.00 0 -ATOM 154 O 1 1 -3.188 -4.963 4.316 0.00 0.00 0 -ATOM 155 H 1 1 -3.327 -5.099 3.328 0.00 0.00 0 -ATOM 156 H 1 1 -3.918 -5.492 4.693 0.00 0.00 0 -ATOM 157 O 1 1 -3.552 -2.215 1.204 0.00 0.00 0 -ATOM 158 H 1 1 -3.586 -3.159 1.460 0.00 0.00 0 -ATOM 159 H 1 1 -2.650 -2.004 1.711 0.00 0.00 0 -ATOM 160 O 1 1 -6.005 -1.502 1.881 0.00 0.00 0 -ATOM 161 H 1 1 -5.044 -1.755 1.596 0.00 0.00 0 -ATOM 162 H 1 1 -5.997 -0.616 1.482 0.00 0.00 0 -ATOM 163 O 1 1 -3.422 -2.339 5.347 0.00 0.00 0 -ATOM 164 H 1 1 -3.375 -3.205 4.964 0.00 0.00 0 -ATOM 165 H 1 1 -2.557 -1.981 4.972 0.00 0.00 0 -ATOM 166 O 1 1 -5.926 -1.396 4.726 0.00 0.00 0 -ATOM 167 H 1 1 -5.980 -1.521 3.752 0.00 0.00 0 -ATOM 168 H 1 1 -4.992 -1.718 4.900 0.00 0.00 0 -ATOM 169 O 1 1 -1.150 -6.494 1.136 0.00 0.00 0 -ATOM 170 H 1 1 -0.317 -6.111 1.414 0.00 0.00 0 -ATOM 171 H 1 1 -1.027 -7.472 1.410 0.00 0.00 0 -ATOM 172 O 1 1 1.264 -5.303 1.765 0.00 0.00 0 -ATOM 173 H 1 1 1.256 -5.339 2.752 0.00 0.00 0 -ATOM 174 H 1 1 1.923 -6.041 1.488 0.00 0.00 0 -ATOM 175 O 1 1 -1.087 -6.294 5.303 0.00 0.00 0 -ATOM 176 H 1 1 -1.851 -5.768 4.955 0.00 0.00 0 -ATOM 177 H 1 1 -1.384 -7.115 4.940 0.00 0.00 0 -ATOM 178 O 1 1 1.088 -5.251 4.432 0.00 0.00 0 -ATOM 179 H 1 1 0.270 -5.750 4.776 0.00 0.00 0 -ATOM 180 H 1 1 1.014 -4.324 4.803 0.00 0.00 0 -ATOM 181 O 1 1 0.864 -2.645 1.270 0.00 0.00 0 -ATOM 182 H 1 1 0.997 -2.666 0.275 0.00 0.00 0 -ATOM 183 H 1 1 1.081 -3.641 1.292 0.00 0.00 0 -ATOM 184 O 1 1 -1.350 -1.441 2.206 0.00 0.00 0 -ATOM 185 H 1 1 -0.428 -1.769 1.966 0.00 0.00 0 -ATOM 186 H 1 1 -1.312 -0.552 1.714 0.00 0.00 0 -ATOM 187 O 1 1 0.972 -2.812 5.559 0.00 0.00 0 -ATOM 188 H 1 1 0.222 -2.329 5.263 0.00 0.00 0 -ATOM 189 H 1 1 1.670 -2.252 5.254 0.00 0.00 0 -ATOM 190 O 1 1 -1.178 -1.432 4.725 0.00 0.00 0 -ATOM 191 H 1 1 -0.979 -1.380 3.799 0.00 0.00 0 -ATOM 192 H 1 1 -1.308 -0.464 4.918 0.00 0.00 0 -ATOM 193 O 1 1 3.378 -6.945 1.358 0.00 0.00 0 -ATOM 194 H 1 1 4.162 -6.573 1.834 0.00 0.00 0 -ATOM 195 H 1 1 3.398 -7.923 1.651 0.00 0.00 0 -ATOM 196 O 1 1 5.619 -5.613 2.141 0.00 0.00 0 -ATOM 197 H 1 1 5.747 -5.362 3.090 0.00 0.00 0 -ATOM 198 H 1 1 5.425 -4.697 1.871 0.00 0.00 0 -ATOM 199 O 1 1 3.426 -6.301 5.183 0.00 0.00 0 -ATOM 200 H 1 1 2.475 -5.959 4.904 0.00 0.00 0 -ATOM 201 H 1 1 3.304 -7.241 4.955 0.00 0.00 0 -ATOM 202 O 1 1 5.751 -5.300 4.860 0.00 0.00 0 -ATOM 203 H 1 1 4.758 -5.619 4.959 0.00 0.00 0 -ATOM 204 H 1 1 5.665 -4.378 5.045 0.00 0.00 0 -ATOM 205 O 1 1 5.146 -2.979 1.373 0.00 0.00 0 -ATOM 206 H 1 1 5.865 -2.343 1.611 0.00 0.00 0 -ATOM 207 H 1 1 4.320 -2.438 1.523 0.00 0.00 0 -ATOM 208 O 1 1 3.114 -1.427 1.953 0.00 0.00 0 -ATOM 209 H 1 1 2.229 -1.869 1.739 0.00 0.00 0 -ATOM 210 H 1 1 2.943 -1.392 2.916 0.00 0.00 0 -ATOM 211 O 1 1 5.264 -2.528 5.141 0.00 0.00 0 -ATOM 212 H 1 1 5.346 -2.560 6.110 0.00 0.00 0 -ATOM 213 H 1 1 6.038 -2.024 4.979 0.00 0.00 0 -ATOM 214 O 1 1 2.935 -1.138 4.650 0.00 0.00 0 -ATOM 215 H 1 1 3.763 -1.627 4.883 0.00 0.00 0 -ATOM 216 H 1 1 3.212 -0.243 4.891 0.00 0.00 0 -ATOM 217 O 1 1 -5.579 1.053 1.473 0.00 0.00 0 -ATOM 218 H 1 1 -5.639 1.270 0.449 0.00 0.00 0 -ATOM 219 H 1 1 -6.452 1.603 1.796 0.00 0.00 0 -ATOM 220 O 1 1 -3.387 2.411 2.227 0.00 0.00 0 -ATOM 221 H 1 1 -4.146 1.886 1.904 0.00 0.00 0 -ATOM 222 H 1 1 -2.682 1.769 2.025 0.00 0.00 0 -ATOM 223 O 1 1 -5.640 1.160 5.365 0.00 0.00 0 -ATOM 224 H 1 1 -5.801 0.187 5.157 0.00 0.00 0 -ATOM 225 H 1 1 -6.435 1.579 5.037 0.00 0.00 0 -ATOM 226 O 1 1 -3.606 2.981 4.858 0.00 0.00 0 -ATOM 227 H 1 1 -3.678 2.915 3.922 0.00 0.00 0 -ATOM 228 H 1 1 -4.232 2.336 5.058 0.00 0.00 0 -ATOM 229 O 1 1 -3.352 5.208 1.855 0.00 0.00 0 -ATOM 230 H 1 1 -3.464 5.231 0.881 0.00 0.00 0 -ATOM 231 H 1 1 -3.372 4.232 2.003 0.00 0.00 0 -ATOM 232 O 1 1 -5.939 6.211 2.116 0.00 0.00 0 -ATOM 233 H 1 1 -5.072 5.755 2.058 0.00 0.00 0 -ATOM 234 H 1 1 -5.885 6.398 3.147 0.00 0.00 0 -ATOM 235 O 1 1 -3.185 5.476 5.608 0.00 0.00 0 -ATOM 236 H 1 1 -3.003 5.437 6.639 0.00 0.00 0 -ATOM 237 H 1 1 -3.317 4.467 5.492 0.00 0.00 0 -ATOM 238 O 1 1 -5.467 6.658 4.759 0.00 0.00 0 -ATOM 239 H 1 1 -5.234 7.540 4.916 0.00 0.00 0 -ATOM 240 H 1 1 -4.617 6.207 5.099 0.00 0.00 0 -ATOM 241 O 1 1 -1.316 0.956 1.283 0.00 0.00 0 -ATOM 242 H 1 1 -1.257 1.146 0.337 0.00 0.00 0 -ATOM 243 H 1 1 -0.528 1.416 1.518 0.00 0.00 0 -ATOM 244 O 1 1 0.922 2.317 1.871 0.00 0.00 0 -ATOM 245 H 1 1 0.903 2.406 2.884 0.00 0.00 0 -ATOM 246 H 1 1 1.879 2.148 1.718 0.00 0.00 0 -ATOM 247 O 1 1 -1.279 1.351 5.311 0.00 0.00 0 -ATOM 248 H 1 1 -1.971 1.937 5.039 0.00 0.00 0 -ATOM 249 H 1 1 -0.434 1.833 5.043 0.00 0.00 0 -ATOM 250 O 1 1 0.889 2.422 4.576 0.00 0.00 0 -ATOM 251 H 1 1 0.918 3.407 4.877 0.00 0.00 0 -ATOM 252 H 1 1 1.806 2.167 4.932 0.00 0.00 0 -ATOM 253 O 1 1 1.169 5.006 1.271 0.00 0.00 0 -ATOM 254 H 1 1 0.748 4.156 1.489 0.00 0.00 0 -ATOM 255 H 1 1 0.456 5.640 1.545 0.00 0.00 0 -ATOM 256 O 1 1 -1.201 6.638 2.111 0.00 0.00 0 -ATOM 257 H 1 1 -1.981 6.022 1.982 0.00 0.00 0 -ATOM 258 H 1 1 -1.173 6.690 3.165 0.00 0.00 0 -ATOM 259 O 1 1 1.095 5.107 5.211 0.00 0.00 0 -ATOM 260 H 1 1 1.281 5.015 6.158 0.00 0.00 0 -ATOM 261 H 1 1 1.918 5.564 5.034 0.00 0.00 0 -ATOM 262 O 1 1 -1.212 6.784 4.750 0.00 0.00 0 -ATOM 263 H 1 1 -1.970 6.086 5.022 0.00 0.00 0 -ATOM 264 H 1 1 -0.406 6.337 5.012 0.00 0.00 0 -ATOM 265 O 1 1 3.588 1.183 1.488 0.00 0.00 0 -ATOM 266 H 1 1 3.565 0.997 0.450 0.00 0.00 0 -ATOM 267 H 1 1 3.409 0.286 1.716 0.00 0.00 0 -ATOM 268 O 1 1 5.777 2.479 1.952 0.00 0.00 0 -ATOM 269 H 1 1 4.896 2.156 1.653 0.00 0.00 0 -ATOM 270 H 1 1 5.797 3.353 1.524 0.00 0.00 0 -ATOM 271 O 1 1 3.250 1.916 5.385 0.00 0.00 0 -ATOM 272 H 1 1 3.458 1.835 6.306 0.00 0.00 0 -ATOM 273 H 1 1 4.095 2.200 5.114 0.00 0.00 0 -ATOM 274 O 1 1 5.693 2.700 4.710 0.00 0.00 0 -ATOM 275 H 1 1 5.719 2.634 3.714 0.00 0.00 0 -ATOM 276 H 1 1 5.699 3.639 4.924 0.00 0.00 0 -ATOM 277 O 1 1 5.620 4.848 0.964 0.00 0.00 0 -ATOM 278 H 1 1 5.763 4.931 -0.014 0.00 0.00 0 -ATOM 279 H 1 1 6.370 5.367 1.278 0.00 0.00 0 -ATOM 280 O 1 1 3.567 6.080 1.960 0.00 0.00 0 -ATOM 281 H 1 1 2.792 5.688 1.600 0.00 0.00 0 -ATOM 282 H 1 1 4.353 5.591 1.702 0.00 0.00 0 -ATOM 283 O 1 1 5.450 5.662 5.294 0.00 0.00 0 -ATOM 284 H 1 1 5.404 5.604 6.251 0.00 0.00 0 -ATOM 285 H 1 1 6.348 6.047 5.212 0.00 0.00 0 -ATOM 286 O 1 1 3.117 6.641 4.651 0.00 0.00 0 -ATOM 287 H 1 1 3.094 6.549 3.650 0.00 0.00 0 -ATOM 288 H 1 1 3.969 6.230 4.784 0.00 0.00 0 -END -TITLE Step: 820 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.299 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.449 -6.771 -5.510 0.00 0.00 0 -ATOM 2 H 1 1 -4.737 -6.167 -5.278 0.00 0.00 0 -ATOM 3 H 1 1 -6.191 -6.055 -5.259 0.00 0.00 0 -ATOM 4 O 1 1 -3.593 -4.955 -4.698 0.00 0.00 0 -ATOM 5 H 1 1 -3.593 -4.914 -3.683 0.00 0.00 0 -ATOM 6 H 1 1 -3.549 -4.003 -5.014 0.00 0.00 0 -ATOM 7 O 1 1 -5.232 -6.387 -1.215 0.00 0.00 0 -ATOM 8 H 1 1 -6.134 -5.963 -1.505 0.00 0.00 0 -ATOM 9 H 1 1 -5.325 -6.437 -0.199 0.00 0.00 0 -ATOM 10 O 1 1 -3.160 -5.062 -1.964 0.00 0.00 0 -ATOM 11 H 1 1 -3.921 -5.499 -1.557 0.00 0.00 0 -ATOM 12 H 1 1 -3.343 -4.191 -1.609 0.00 0.00 0 -ATOM 13 O 1 1 -3.688 -2.470 -5.321 0.00 0.00 0 -ATOM 14 H 1 1 -2.858 -1.923 -5.119 0.00 0.00 0 -ATOM 15 H 1 1 -3.496 -2.545 -6.321 0.00 0.00 0 -ATOM 16 O 1 1 -5.866 -0.968 -4.640 0.00 0.00 0 -ATOM 17 H 1 1 -5.080 -1.466 -4.989 0.00 0.00 0 -ATOM 18 H 1 1 -5.705 -0.956 -3.687 0.00 0.00 0 -ATOM 19 O 1 1 -3.621 -2.439 -1.430 0.00 0.00 0 -ATOM 20 H 1 1 -2.751 -2.067 -1.648 0.00 0.00 0 -ATOM 21 H 1 1 -3.627 -2.196 -0.498 0.00 0.00 0 -ATOM 22 O 1 1 -5.849 -1.054 -1.968 0.00 0.00 0 -ATOM 23 H 1 1 -5.021 -1.643 -1.861 0.00 0.00 0 -ATOM 24 H 1 1 -6.384 -1.751 -1.526 0.00 0.00 0 -ATOM 25 O 1 1 -1.251 -6.542 -5.330 0.00 0.00 0 -ATOM 26 H 1 1 -2.013 -5.967 -5.148 0.00 0.00 0 -ATOM 27 H 1 1 -1.152 -6.485 -6.324 0.00 0.00 0 -ATOM 28 O 1 1 1.212 -5.238 -4.728 0.00 0.00 0 -ATOM 29 H 1 1 0.425 -5.702 -4.919 0.00 0.00 0 -ATOM 30 H 1 1 1.166 -5.306 -3.701 0.00 0.00 0 -ATOM 31 O 1 1 -0.931 -6.568 -1.554 0.00 0.00 0 -ATOM 32 H 1 1 -1.732 -6.099 -1.842 0.00 0.00 0 -ATOM 33 H 1 1 -1.077 -6.432 -0.580 0.00 0.00 0 -ATOM 34 O 1 1 1.412 -5.251 -2.082 0.00 0.00 0 -ATOM 35 H 1 1 0.669 -5.861 -1.852 0.00 0.00 0 -ATOM 36 H 1 1 2.171 -5.785 -1.726 0.00 0.00 0 -ATOM 37 O 1 1 1.077 -2.594 -5.042 0.00 0.00 0 -ATOM 38 H 1 1 1.085 -3.561 -4.877 0.00 0.00 0 -ATOM 39 H 1 1 0.874 -2.652 -5.982 0.00 0.00 0 -ATOM 40 O 1 1 -1.417 -1.229 -4.455 0.00 0.00 0 -ATOM 41 H 1 1 -0.614 -1.646 -4.765 0.00 0.00 0 -ATOM 42 H 1 1 -1.193 -1.308 -3.445 0.00 0.00 0 -ATOM 43 O 1 1 1.419 -2.780 -1.292 0.00 0.00 0 -ATOM 44 H 1 1 1.436 -3.690 -1.652 0.00 0.00 0 -ATOM 45 H 1 1 2.181 -2.314 -1.726 0.00 0.00 0 -ATOM 46 O 1 1 -1.100 -1.532 -1.922 0.00 0.00 0 -ATOM 47 H 1 1 -0.207 -1.804 -1.607 0.00 0.00 0 -ATOM 48 H 1 1 -1.040 -0.584 -1.638 0.00 0.00 0 -ATOM 49 O 1 1 3.689 -6.146 -5.522 0.00 0.00 0 -ATOM 50 H 1 1 2.833 -5.808 -5.261 0.00 0.00 0 -ATOM 51 H 1 1 3.508 -6.180 -6.514 0.00 0.00 0 -ATOM 52 O 1 1 6.097 -5.259 -4.634 0.00 0.00 0 -ATOM 53 H 1 1 5.276 -5.675 -5.080 0.00 0.00 0 -ATOM 54 H 1 1 6.055 -4.322 -4.840 0.00 0.00 0 -ATOM 55 O 1 1 3.390 -6.768 -1.243 0.00 0.00 0 -ATOM 56 H 1 1 3.574 -7.649 -1.485 0.00 0.00 0 -ATOM 57 H 1 1 3.372 -6.828 -0.203 0.00 0.00 0 -ATOM 58 O 1 1 6.104 -5.523 -2.007 0.00 0.00 0 -ATOM 59 H 1 1 6.169 -5.584 -3.003 0.00 0.00 0 -ATOM 60 H 1 1 5.146 -5.733 -1.906 0.00 0.00 0 -ATOM 61 O 1 1 5.676 -2.282 -5.730 0.00 0.00 0 -ATOM 62 H 1 1 6.439 -1.734 -5.402 0.00 0.00 0 -ATOM 63 H 1 1 5.005 -1.998 -5.186 0.00 0.00 0 -ATOM 64 O 1 1 3.344 -1.136 -4.601 0.00 0.00 0 -ATOM 65 H 1 1 2.559 -1.770 -4.738 0.00 0.00 0 -ATOM 66 H 1 1 3.275 -1.215 -3.660 0.00 0.00 0 -ATOM 67 O 1 1 6.187 -2.928 -1.117 0.00 0.00 0 -ATOM 68 H 1 1 6.117 -3.834 -1.318 0.00 0.00 0 -ATOM 69 H 1 1 5.847 -3.001 -0.191 0.00 0.00 0 -ATOM 70 O 1 1 3.522 -1.430 -2.090 0.00 0.00 0 -ATOM 71 H 1 1 4.396 -1.604 -1.750 0.00 0.00 0 -ATOM 72 H 1 1 3.369 -0.573 -1.679 0.00 0.00 0 -ATOM 73 O 1 1 -5.893 1.550 -5.343 0.00 0.00 0 -ATOM 74 H 1 1 -5.839 0.595 -5.161 0.00 0.00 0 -ATOM 75 H 1 1 -5.659 1.437 -6.354 0.00 0.00 0 -ATOM 76 O 1 1 -3.426 2.909 -4.396 0.00 0.00 0 -ATOM 77 H 1 1 -4.300 2.551 -4.654 0.00 0.00 0 -ATOM 78 H 1 1 -2.783 2.269 -4.760 0.00 0.00 0 -ATOM 79 O 1 1 -5.872 1.497 -1.153 0.00 0.00 0 -ATOM 80 H 1 1 -5.850 0.633 -1.576 0.00 0.00 0 -ATOM 81 H 1 1 -6.631 1.791 -1.610 0.00 0.00 0 -ATOM 82 O 1 1 -3.148 3.023 -1.788 0.00 0.00 0 -ATOM 83 H 1 1 -3.122 2.967 -2.782 0.00 0.00 0 -ATOM 84 H 1 1 -3.976 2.504 -1.741 0.00 0.00 0 -ATOM 85 O 1 1 -3.162 5.333 -5.079 0.00 0.00 0 -ATOM 86 H 1 1 -3.222 4.433 -4.602 0.00 0.00 0 -ATOM 87 H 1 1 -4.047 5.636 -4.858 0.00 0.00 0 -ATOM 88 O 1 1 -5.518 6.322 -4.711 0.00 0.00 0 -ATOM 89 H 1 1 -5.491 7.171 -5.173 0.00 0.00 0 -ATOM 90 H 1 1 -5.529 6.554 -3.793 0.00 0.00 0 -ATOM 91 O 1 1 -3.070 5.421 -0.887 0.00 0.00 0 -ATOM 92 H 1 1 -3.132 4.479 -1.282 0.00 0.00 0 -ATOM 93 H 1 1 -2.223 5.738 -1.306 0.00 0.00 0 -ATOM 94 O 1 1 -5.456 6.667 -1.998 0.00 0.00 0 -ATOM 95 H 1 1 -5.398 7.598 -1.664 0.00 0.00 0 -ATOM 96 H 1 1 -4.602 6.291 -1.707 0.00 0.00 0 -ATOM 97 O 1 1 -1.529 1.305 -5.316 0.00 0.00 0 -ATOM 98 H 1 1 -1.387 0.355 -5.072 0.00 0.00 0 -ATOM 99 H 1 1 -1.535 1.276 -6.280 0.00 0.00 0 -ATOM 100 O 1 1 0.953 2.532 -4.875 0.00 0.00 0 -ATOM 101 H 1 1 0.044 2.272 -5.048 0.00 0.00 0 -ATOM 102 H 1 1 0.938 3.523 -5.166 0.00 0.00 0 -ATOM 103 O 1 1 -1.096 1.183 -1.398 0.00 0.00 0 -ATOM 104 H 1 1 -1.686 1.980 -1.578 0.00 0.00 0 -ATOM 105 H 1 1 -0.259 1.544 -1.640 0.00 0.00 0 -ATOM 106 O 1 1 1.388 2.296 -2.205 0.00 0.00 0 -ATOM 107 H 1 1 1.153 2.387 -3.147 0.00 0.00 0 -ATOM 108 H 1 1 1.262 3.248 -1.967 0.00 0.00 0 -ATOM 109 O 1 1 1.214 5.203 -5.403 0.00 0.00 0 -ATOM 110 H 1 1 0.486 5.753 -5.165 0.00 0.00 0 -ATOM 111 H 1 1 1.991 5.766 -5.060 0.00 0.00 0 -ATOM 112 O 1 1 -0.954 6.607 -4.526 0.00 0.00 0 -ATOM 113 H 1 1 -1.152 7.597 -4.839 0.00 0.00 0 -ATOM 114 H 1 1 -1.837 6.174 -4.746 0.00 0.00 0 -ATOM 115 O 1 1 1.428 4.929 -1.430 0.00 0.00 0 -ATOM 116 H 1 1 0.598 5.494 -1.609 0.00 0.00 0 -ATOM 117 H 1 1 1.401 4.925 -0.472 0.00 0.00 0 -ATOM 118 O 1 1 -0.533 6.439 -2.061 0.00 0.00 0 -ATOM 119 H 1 1 -0.628 7.363 -1.884 0.00 0.00 0 -ATOM 120 H 1 1 -0.579 6.498 -3.013 0.00 0.00 0 -ATOM 121 O 1 1 3.571 1.329 -5.286 0.00 0.00 0 -ATOM 122 H 1 1 3.395 0.330 -5.128 0.00 0.00 0 -ATOM 123 H 1 1 2.714 1.647 -4.945 0.00 0.00 0 -ATOM 124 O 1 1 5.626 3.004 -4.694 0.00 0.00 0 -ATOM 125 H 1 1 6.427 2.433 -4.899 0.00 0.00 0 -ATOM 126 H 1 1 4.919 2.359 -4.883 0.00 0.00 0 -ATOM 127 O 1 1 3.439 1.006 -1.024 0.00 0.00 0 -ATOM 128 H 1 1 2.722 1.572 -1.402 0.00 0.00 0 -ATOM 129 H 1 1 4.159 1.484 -1.480 0.00 0.00 0 -ATOM 130 O 1 1 5.474 2.430 -2.127 0.00 0.00 0 -ATOM 131 H 1 1 5.563 2.616 -3.041 0.00 0.00 0 -ATOM 132 H 1 1 5.574 3.381 -1.895 0.00 0.00 0 -ATOM 133 O 1 1 5.661 5.429 -5.378 0.00 0.00 0 -ATOM 134 H 1 1 6.551 5.591 -5.094 0.00 0.00 0 -ATOM 135 H 1 1 5.547 4.487 -5.018 0.00 0.00 0 -ATOM 136 O 1 1 3.481 6.803 -4.548 0.00 0.00 0 -ATOM 137 H 1 1 3.753 7.717 -4.827 0.00 0.00 0 -ATOM 138 H 1 1 4.345 6.316 -4.826 0.00 0.00 0 -ATOM 139 O 1 1 5.815 5.026 -1.643 0.00 0.00 0 -ATOM 140 H 1 1 6.536 5.500 -2.109 0.00 0.00 0 -ATOM 141 H 1 1 5.000 5.626 -1.806 0.00 0.00 0 -ATOM 142 O 1 1 3.553 6.381 -2.094 0.00 0.00 0 -ATOM 143 H 1 1 2.700 5.849 -1.889 0.00 0.00 0 -ATOM 144 H 1 1 3.368 6.510 -3.088 0.00 0.00 0 -ATOM 145 O 1 1 -5.676 -6.772 1.283 0.00 0.00 0 -ATOM 146 H 1 1 -6.480 -6.366 1.684 0.00 0.00 0 -ATOM 147 H 1 1 -5.776 -7.746 1.429 0.00 0.00 0 -ATOM 148 O 1 1 -3.455 -5.050 1.586 0.00 0.00 0 -ATOM 149 H 1 1 -4.101 -5.750 1.346 0.00 0.00 0 -ATOM 150 H 1 1 -2.618 -5.491 1.420 0.00 0.00 0 -ATOM 151 O 1 1 -5.273 -6.460 5.184 0.00 0.00 0 -ATOM 152 H 1 1 -5.415 -6.588 6.193 0.00 0.00 0 -ATOM 153 H 1 1 -6.154 -6.084 4.955 0.00 0.00 0 -ATOM 154 O 1 1 -3.188 -4.981 4.316 0.00 0.00 0 -ATOM 155 H 1 1 -3.361 -5.083 3.369 0.00 0.00 0 -ATOM 156 H 1 1 -3.942 -5.405 4.714 0.00 0.00 0 -ATOM 157 O 1 1 -3.543 -2.222 1.212 0.00 0.00 0 -ATOM 158 H 1 1 -3.616 -3.161 1.462 0.00 0.00 0 -ATOM 159 H 1 1 -2.700 -1.993 1.790 0.00 0.00 0 -ATOM 160 O 1 1 -6.011 -1.506 1.891 0.00 0.00 0 -ATOM 161 H 1 1 -5.127 -1.719 1.607 0.00 0.00 0 -ATOM 162 H 1 1 -5.981 -0.645 1.502 0.00 0.00 0 -ATOM 163 O 1 1 -3.428 -2.335 5.332 0.00 0.00 0 -ATOM 164 H 1 1 -3.328 -3.241 4.890 0.00 0.00 0 -ATOM 165 H 1 1 -2.582 -1.965 4.972 0.00 0.00 0 -ATOM 166 O 1 1 -5.926 -1.384 4.724 0.00 0.00 0 -ATOM 167 H 1 1 -5.982 -1.480 3.776 0.00 0.00 0 -ATOM 168 H 1 1 -4.968 -1.712 4.929 0.00 0.00 0 -ATOM 169 O 1 1 -1.138 -6.486 1.115 0.00 0.00 0 -ATOM 170 H 1 1 -0.310 -6.066 1.399 0.00 0.00 0 -ATOM 171 H 1 1 -1.031 -7.419 1.425 0.00 0.00 0 -ATOM 172 O 1 1 1.268 -5.298 1.760 0.00 0.00 0 -ATOM 173 H 1 1 1.216 -5.393 2.746 0.00 0.00 0 -ATOM 174 H 1 1 1.957 -6.037 1.521 0.00 0.00 0 -ATOM 175 O 1 1 -1.079 -6.292 5.294 0.00 0.00 0 -ATOM 176 H 1 1 -1.840 -5.798 4.942 0.00 0.00 0 -ATOM 177 H 1 1 -1.432 -7.175 4.986 0.00 0.00 0 -ATOM 178 O 1 1 1.086 -5.262 4.416 0.00 0.00 0 -ATOM 179 H 1 1 0.266 -5.739 4.741 0.00 0.00 0 -ATOM 180 H 1 1 1.010 -4.322 4.746 0.00 0.00 0 -ATOM 181 O 1 1 0.865 -2.662 1.267 0.00 0.00 0 -ATOM 182 H 1 1 0.948 -2.633 0.232 0.00 0.00 0 -ATOM 183 H 1 1 1.110 -3.590 1.365 0.00 0.00 0 -ATOM 184 O 1 1 -1.341 -1.442 2.192 0.00 0.00 0 -ATOM 185 H 1 1 -0.471 -1.750 1.976 0.00 0.00 0 -ATOM 186 H 1 1 -1.276 -0.588 1.710 0.00 0.00 0 -ATOM 187 O 1 1 0.989 -2.809 5.557 0.00 0.00 0 -ATOM 188 H 1 1 0.227 -2.313 5.197 0.00 0.00 0 -ATOM 189 H 1 1 1.690 -2.185 5.228 0.00 0.00 0 -ATOM 190 O 1 1 -1.179 -1.432 4.725 0.00 0.00 0 -ATOM 191 H 1 1 -0.997 -1.327 3.765 0.00 0.00 0 -ATOM 192 H 1 1 -1.316 -0.455 4.908 0.00 0.00 0 -ATOM 193 O 1 1 3.376 -6.950 1.348 0.00 0.00 0 -ATOM 194 H 1 1 4.187 -6.568 1.864 0.00 0.00 0 -ATOM 195 H 1 1 3.375 -7.905 1.630 0.00 0.00 0 -ATOM 196 O 1 1 5.615 -5.610 2.130 0.00 0.00 0 -ATOM 197 H 1 1 5.763 -5.388 3.043 0.00 0.00 0 -ATOM 198 H 1 1 5.401 -4.688 1.886 0.00 0.00 0 -ATOM 199 O 1 1 3.419 -6.310 5.169 0.00 0.00 0 -ATOM 200 H 1 1 2.508 -5.892 4.942 0.00 0.00 0 -ATOM 201 H 1 1 3.324 -7.306 4.952 0.00 0.00 0 -ATOM 202 O 1 1 5.766 -5.298 4.862 0.00 0.00 0 -ATOM 203 H 1 1 4.787 -5.606 4.926 0.00 0.00 0 -ATOM 204 H 1 1 5.629 -4.351 5.039 0.00 0.00 0 -ATOM 205 O 1 1 5.147 -2.995 1.381 0.00 0.00 0 -ATOM 206 H 1 1 5.807 -2.260 1.595 0.00 0.00 0 -ATOM 207 H 1 1 4.346 -2.368 1.478 0.00 0.00 0 -ATOM 208 O 1 1 3.106 -1.429 1.955 0.00 0.00 0 -ATOM 209 H 1 1 2.257 -1.866 1.740 0.00 0.00 0 -ATOM 210 H 1 1 2.960 -1.435 2.947 0.00 0.00 0 -ATOM 211 O 1 1 5.268 -2.532 5.128 0.00 0.00 0 -ATOM 212 H 1 1 5.315 -2.510 6.136 0.00 0.00 0 -ATOM 213 H 1 1 6.096 -2.013 4.991 0.00 0.00 0 -ATOM 214 O 1 1 2.937 -1.141 4.643 0.00 0.00 0 -ATOM 215 H 1 1 3.746 -1.607 4.879 0.00 0.00 0 -ATOM 216 H 1 1 3.170 -0.226 4.873 0.00 0.00 0 -ATOM 217 O 1 1 -5.586 1.060 1.476 0.00 0.00 0 -ATOM 218 H 1 1 -5.615 1.223 0.470 0.00 0.00 0 -ATOM 219 H 1 1 -6.381 1.614 1.797 0.00 0.00 0 -ATOM 220 O 1 1 -3.393 2.404 2.217 0.00 0.00 0 -ATOM 221 H 1 1 -4.175 1.876 1.902 0.00 0.00 0 -ATOM 222 H 1 1 -2.672 1.746 2.014 0.00 0.00 0 -ATOM 223 O 1 1 -5.640 1.163 5.360 0.00 0.00 0 -ATOM 224 H 1 1 -5.753 0.187 5.097 0.00 0.00 0 -ATOM 225 H 1 1 -6.468 1.576 5.068 0.00 0.00 0 -ATOM 226 O 1 1 -3.608 2.983 4.872 0.00 0.00 0 -ATOM 227 H 1 1 -3.623 2.895 3.886 0.00 0.00 0 -ATOM 228 H 1 1 -4.292 2.336 5.055 0.00 0.00 0 -ATOM 229 O 1 1 -3.356 5.211 1.839 0.00 0.00 0 -ATOM 230 H 1 1 -3.427 5.228 0.893 0.00 0.00 0 -ATOM 231 H 1 1 -3.410 4.249 2.088 0.00 0.00 0 -ATOM 232 O 1 1 -5.942 6.209 2.114 0.00 0.00 0 -ATOM 233 H 1 1 -5.080 5.742 2.018 0.00 0.00 0 -ATOM 234 H 1 1 -5.905 6.401 3.087 0.00 0.00 0 -ATOM 235 O 1 1 -3.190 5.465 5.610 0.00 0.00 0 -ATOM 236 H 1 1 -3.021 5.454 6.607 0.00 0.00 0 -ATOM 237 H 1 1 -3.288 4.472 5.475 0.00 0.00 0 -ATOM 238 O 1 1 -5.466 6.655 4.746 0.00 0.00 0 -ATOM 239 H 1 1 -5.216 7.615 4.921 0.00 0.00 0 -ATOM 240 H 1 1 -4.700 6.232 5.121 0.00 0.00 0 -ATOM 241 O 1 1 -1.335 0.965 1.291 0.00 0.00 0 -ATOM 242 H 1 1 -1.290 1.094 0.308 0.00 0.00 0 -ATOM 243 H 1 1 -0.452 1.477 1.529 0.00 0.00 0 -ATOM 244 O 1 1 0.929 2.322 1.880 0.00 0.00 0 -ATOM 245 H 1 1 0.901 2.338 2.836 0.00 0.00 0 -ATOM 246 H 1 1 1.917 2.062 1.727 0.00 0.00 0 -ATOM 247 O 1 1 -1.267 1.353 5.314 0.00 0.00 0 -ATOM 248 H 1 1 -1.958 1.962 5.019 0.00 0.00 0 -ATOM 249 H 1 1 -0.378 1.846 5.053 0.00 0.00 0 -ATOM 250 O 1 1 0.891 2.411 4.568 0.00 0.00 0 -ATOM 251 H 1 1 0.886 3.391 4.821 0.00 0.00 0 -ATOM 252 H 1 1 1.793 2.177 4.952 0.00 0.00 0 -ATOM 253 O 1 1 1.170 5.004 1.264 0.00 0.00 0 -ATOM 254 H 1 1 0.791 4.133 1.488 0.00 0.00 0 -ATOM 255 H 1 1 0.451 5.634 1.495 0.00 0.00 0 -ATOM 256 O 1 1 -1.183 6.651 2.105 0.00 0.00 0 -ATOM 257 H 1 1 -1.983 6.021 2.007 0.00 0.00 0 -ATOM 258 H 1 1 -1.156 6.670 3.064 0.00 0.00 0 -ATOM 259 O 1 1 1.081 5.101 5.198 0.00 0.00 0 -ATOM 260 H 1 1 1.271 5.019 6.163 0.00 0.00 0 -ATOM 261 H 1 1 1.916 5.632 5.050 0.00 0.00 0 -ATOM 262 O 1 1 -1.222 6.800 4.757 0.00 0.00 0 -ATOM 263 H 1 1 -1.958 6.170 5.007 0.00 0.00 0 -ATOM 264 H 1 1 -0.366 6.309 5.063 0.00 0.00 0 -ATOM 265 O 1 1 3.582 1.175 1.481 0.00 0.00 0 -ATOM 266 H 1 1 3.585 0.976 0.489 0.00 0.00 0 -ATOM 267 H 1 1 3.465 0.261 1.778 0.00 0.00 0 -ATOM 268 O 1 1 5.771 2.487 1.923 0.00 0.00 0 -ATOM 269 H 1 1 4.887 2.106 1.653 0.00 0.00 0 -ATOM 270 H 1 1 5.788 3.382 1.489 0.00 0.00 0 -ATOM 271 O 1 1 3.230 1.929 5.380 0.00 0.00 0 -ATOM 272 H 1 1 3.520 1.815 6.349 0.00 0.00 0 -ATOM 273 H 1 1 4.111 2.244 5.081 0.00 0.00 0 -ATOM 274 O 1 1 5.688 2.698 4.709 0.00 0.00 0 -ATOM 275 H 1 1 5.707 2.652 3.728 0.00 0.00 0 -ATOM 276 H 1 1 5.636 3.657 4.935 0.00 0.00 0 -ATOM 277 O 1 1 5.620 4.849 0.970 0.00 0.00 0 -ATOM 278 H 1 1 5.786 4.894 0.047 0.00 0.00 0 -ATOM 279 H 1 1 6.382 5.390 1.285 0.00 0.00 0 -ATOM 280 O 1 1 3.559 6.089 1.972 0.00 0.00 0 -ATOM 281 H 1 1 2.808 5.652 1.559 0.00 0.00 0 -ATOM 282 H 1 1 4.361 5.565 1.690 0.00 0.00 0 -ATOM 283 O 1 1 5.446 5.646 5.293 0.00 0.00 0 -ATOM 284 H 1 1 5.399 5.568 6.299 0.00 0.00 0 -ATOM 285 H 1 1 6.303 6.115 5.215 0.00 0.00 0 -ATOM 286 O 1 1 3.119 6.657 4.657 0.00 0.00 0 -ATOM 287 H 1 1 3.011 6.583 3.660 0.00 0.00 0 -ATOM 288 H 1 1 4.028 6.220 4.714 0.00 0.00 0 -END -TITLE Step: 830 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.284 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.458 -6.777 -5.494 0.00 0.00 0 -ATOM 2 H 1 1 -4.766 -6.110 -5.292 0.00 0.00 0 -ATOM 3 H 1 1 -6.181 -6.106 -5.230 0.00 0.00 0 -ATOM 4 O 1 1 -3.594 -4.967 -4.691 0.00 0.00 0 -ATOM 5 H 1 1 -3.597 -4.870 -3.719 0.00 0.00 0 -ATOM 6 H 1 1 -3.601 -4.047 -5.000 0.00 0.00 0 -ATOM 7 O 1 1 -5.234 -6.394 -1.206 0.00 0.00 0 -ATOM 8 H 1 1 -6.132 -6.019 -1.469 0.00 0.00 0 -ATOM 9 H 1 1 -5.326 -6.451 -0.171 0.00 0.00 0 -ATOM 10 O 1 1 -3.155 -5.075 -1.965 0.00 0.00 0 -ATOM 11 H 1 1 -3.938 -5.559 -1.499 0.00 0.00 0 -ATOM 12 H 1 1 -3.297 -4.169 -1.648 0.00 0.00 0 -ATOM 13 O 1 1 -3.681 -2.468 -5.310 0.00 0.00 0 -ATOM 14 H 1 1 -2.909 -1.957 -5.082 0.00 0.00 0 -ATOM 15 H 1 1 -3.564 -2.552 -6.300 0.00 0.00 0 -ATOM 16 O 1 1 -5.864 -0.966 -4.636 0.00 0.00 0 -ATOM 17 H 1 1 -5.094 -1.448 -4.917 0.00 0.00 0 -ATOM 18 H 1 1 -5.694 -0.994 -3.664 0.00 0.00 0 -ATOM 19 O 1 1 -3.618 -2.432 -1.433 0.00 0.00 0 -ATOM 20 H 1 1 -2.782 -2.043 -1.709 0.00 0.00 0 -ATOM 21 H 1 1 -3.662 -2.222 -0.459 0.00 0.00 0 -ATOM 22 O 1 1 -5.847 -1.062 -1.966 0.00 0.00 0 -ATOM 23 H 1 1 -5.044 -1.690 -1.830 0.00 0.00 0 -ATOM 24 H 1 1 -6.411 -1.796 -1.571 0.00 0.00 0 -ATOM 25 O 1 1 -1.241 -6.540 -5.307 0.00 0.00 0 -ATOM 26 H 1 1 -2.010 -6.003 -5.122 0.00 0.00 0 -ATOM 27 H 1 1 -1.092 -6.414 -6.295 0.00 0.00 0 -ATOM 28 O 1 1 1.223 -5.222 -4.733 0.00 0.00 0 -ATOM 29 H 1 1 0.417 -5.729 -4.942 0.00 0.00 0 -ATOM 30 H 1 1 1.217 -5.266 -3.784 0.00 0.00 0 -ATOM 31 O 1 1 -0.915 -6.554 -1.578 0.00 0.00 0 -ATOM 32 H 1 1 -1.763 -6.070 -1.817 0.00 0.00 0 -ATOM 33 H 1 1 -1.058 -6.446 -0.555 0.00 0.00 0 -ATOM 34 O 1 1 1.411 -5.260 -2.083 0.00 0.00 0 -ATOM 35 H 1 1 0.683 -5.879 -1.867 0.00 0.00 0 -ATOM 36 H 1 1 2.168 -5.713 -1.694 0.00 0.00 0 -ATOM 37 O 1 1 1.073 -2.598 -5.014 0.00 0.00 0 -ATOM 38 H 1 1 1.117 -3.547 -4.907 0.00 0.00 0 -ATOM 39 H 1 1 0.893 -2.648 -5.976 0.00 0.00 0 -ATOM 40 O 1 1 -1.420 -1.248 -4.444 0.00 0.00 0 -ATOM 41 H 1 1 -0.565 -1.651 -4.770 0.00 0.00 0 -ATOM 42 H 1 1 -1.232 -1.284 -3.494 0.00 0.00 0 -ATOM 43 O 1 1 1.415 -2.767 -1.294 0.00 0.00 0 -ATOM 44 H 1 1 1.436 -3.768 -1.611 0.00 0.00 0 -ATOM 45 H 1 1 2.222 -2.317 -1.696 0.00 0.00 0 -ATOM 46 O 1 1 -1.107 -1.532 -1.924 0.00 0.00 0 -ATOM 47 H 1 1 -0.231 -1.781 -1.630 0.00 0.00 0 -ATOM 48 H 1 1 -1.057 -0.577 -1.622 0.00 0.00 0 -ATOM 49 O 1 1 3.707 -6.134 -5.510 0.00 0.00 0 -ATOM 50 H 1 1 2.792 -5.805 -5.250 0.00 0.00 0 -ATOM 51 H 1 1 3.523 -6.164 -6.544 0.00 0.00 0 -ATOM 52 O 1 1 6.095 -5.247 -4.628 0.00 0.00 0 -ATOM 53 H 1 1 5.253 -5.632 -5.021 0.00 0.00 0 -ATOM 54 H 1 1 6.045 -4.344 -4.868 0.00 0.00 0 -ATOM 55 O 1 1 3.403 -6.777 -1.239 0.00 0.00 0 -ATOM 56 H 1 1 3.562 -7.700 -1.506 0.00 0.00 0 -ATOM 57 H 1 1 3.372 -6.866 -0.254 0.00 0.00 0 -ATOM 58 O 1 1 6.107 -5.521 -2.017 0.00 0.00 0 -ATOM 59 H 1 1 6.123 -5.487 -2.987 0.00 0.00 0 -ATOM 60 H 1 1 5.214 -5.734 -1.874 0.00 0.00 0 -ATOM 61 O 1 1 5.682 -2.289 -5.725 0.00 0.00 0 -ATOM 62 H 1 1 6.408 -1.753 -5.377 0.00 0.00 0 -ATOM 63 H 1 1 5.024 -1.976 -5.116 0.00 0.00 0 -ATOM 64 O 1 1 3.334 -1.133 -4.603 0.00 0.00 0 -ATOM 65 H 1 1 2.617 -1.787 -4.734 0.00 0.00 0 -ATOM 66 H 1 1 3.370 -1.216 -3.604 0.00 0.00 0 -ATOM 67 O 1 1 6.185 -2.937 -1.114 0.00 0.00 0 -ATOM 68 H 1 1 6.101 -3.885 -1.363 0.00 0.00 0 -ATOM 69 H 1 1 5.797 -3.014 -0.290 0.00 0.00 0 -ATOM 70 O 1 1 3.503 -1.413 -2.089 0.00 0.00 0 -ATOM 71 H 1 1 4.434 -1.600 -1.715 0.00 0.00 0 -ATOM 72 H 1 1 3.345 -0.518 -1.649 0.00 0.00 0 -ATOM 73 O 1 1 -5.899 1.551 -5.334 0.00 0.00 0 -ATOM 74 H 1 1 -5.823 0.568 -5.089 0.00 0.00 0 -ATOM 75 H 1 1 -5.643 1.450 -6.305 0.00 0.00 0 -ATOM 76 O 1 1 -3.433 2.915 -4.387 0.00 0.00 0 -ATOM 77 H 1 1 -4.264 2.598 -4.728 0.00 0.00 0 -ATOM 78 H 1 1 -2.762 2.230 -4.757 0.00 0.00 0 -ATOM 79 O 1 1 -5.845 1.491 -1.145 0.00 0.00 0 -ATOM 80 H 1 1 -5.866 0.620 -1.632 0.00 0.00 0 -ATOM 81 H 1 1 -6.671 1.814 -1.628 0.00 0.00 0 -ATOM 82 O 1 1 -3.155 3.015 -1.791 0.00 0.00 0 -ATOM 83 H 1 1 -3.209 3.009 -2.783 0.00 0.00 0 -ATOM 84 H 1 1 -3.942 2.471 -1.788 0.00 0.00 0 -ATOM 85 O 1 1 -3.157 5.347 -5.066 0.00 0.00 0 -ATOM 86 H 1 1 -3.219 4.439 -4.658 0.00 0.00 0 -ATOM 87 H 1 1 -4.067 5.616 -4.835 0.00 0.00 0 -ATOM 88 O 1 1 -5.496 6.326 -4.698 0.00 0.00 0 -ATOM 89 H 1 1 -5.540 7.228 -5.149 0.00 0.00 0 -ATOM 90 H 1 1 -5.519 6.555 -3.742 0.00 0.00 0 -ATOM 91 O 1 1 -3.079 5.423 -0.892 0.00 0.00 0 -ATOM 92 H 1 1 -3.144 4.490 -1.302 0.00 0.00 0 -ATOM 93 H 1 1 -2.225 5.718 -1.281 0.00 0.00 0 -ATOM 94 O 1 1 -5.466 6.660 -1.987 0.00 0.00 0 -ATOM 95 H 1 1 -5.344 7.580 -1.630 0.00 0.00 0 -ATOM 96 H 1 1 -4.637 6.271 -1.669 0.00 0.00 0 -ATOM 97 O 1 1 -1.524 1.297 -5.315 0.00 0.00 0 -ATOM 98 H 1 1 -1.362 0.345 -5.049 0.00 0.00 0 -ATOM 99 H 1 1 -1.508 1.234 -6.313 0.00 0.00 0 -ATOM 100 O 1 1 0.972 2.540 -4.860 0.00 0.00 0 -ATOM 101 H 1 1 0.016 2.249 -5.036 0.00 0.00 0 -ATOM 102 H 1 1 0.995 3.534 -5.114 0.00 0.00 0 -ATOM 103 O 1 1 -1.105 1.180 -1.386 0.00 0.00 0 -ATOM 104 H 1 1 -1.700 1.965 -1.570 0.00 0.00 0 -ATOM 105 H 1 1 -0.213 1.587 -1.643 0.00 0.00 0 -ATOM 106 O 1 1 1.384 2.302 -2.216 0.00 0.00 0 -ATOM 107 H 1 1 1.161 2.374 -3.236 0.00 0.00 0 -ATOM 108 H 1 1 1.322 3.243 -1.984 0.00 0.00 0 -ATOM 109 O 1 1 1.212 5.212 -5.400 0.00 0.00 0 -ATOM 110 H 1 1 0.443 5.796 -5.192 0.00 0.00 0 -ATOM 111 H 1 1 1.947 5.711 -5.070 0.00 0.00 0 -ATOM 112 O 1 1 -0.956 6.597 -4.528 0.00 0.00 0 -ATOM 113 H 1 1 -1.171 7.532 -4.763 0.00 0.00 0 -ATOM 114 H 1 1 -1.804 6.255 -4.807 0.00 0.00 0 -ATOM 115 O 1 1 1.422 4.939 -1.435 0.00 0.00 0 -ATOM 116 H 1 1 0.589 5.462 -1.591 0.00 0.00 0 -ATOM 117 H 1 1 1.436 4.971 -0.451 0.00 0.00 0 -ATOM 118 O 1 1 -0.528 6.440 -2.062 0.00 0.00 0 -ATOM 119 H 1 1 -0.626 7.436 -1.867 0.00 0.00 0 -ATOM 120 H 1 1 -0.578 6.476 -3.068 0.00 0.00 0 -ATOM 121 O 1 1 3.564 1.321 -5.275 0.00 0.00 0 -ATOM 122 H 1 1 3.419 0.319 -5.099 0.00 0.00 0 -ATOM 123 H 1 1 2.757 1.640 -4.896 0.00 0.00 0 -ATOM 124 O 1 1 5.624 3.006 -4.703 0.00 0.00 0 -ATOM 125 H 1 1 6.414 2.425 -4.886 0.00 0.00 0 -ATOM 126 H 1 1 4.913 2.353 -4.880 0.00 0.00 0 -ATOM 127 O 1 1 3.442 0.994 -1.027 0.00 0.00 0 -ATOM 128 H 1 1 2.716 1.542 -1.439 0.00 0.00 0 -ATOM 129 H 1 1 4.149 1.484 -1.523 0.00 0.00 0 -ATOM 130 O 1 1 5.481 2.434 -2.120 0.00 0.00 0 -ATOM 131 H 1 1 5.615 2.573 -3.076 0.00 0.00 0 -ATOM 132 H 1 1 5.579 3.432 -1.880 0.00 0.00 0 -ATOM 133 O 1 1 5.664 5.422 -5.371 0.00 0.00 0 -ATOM 134 H 1 1 6.558 5.654 -5.050 0.00 0.00 0 -ATOM 135 H 1 1 5.544 4.474 -5.083 0.00 0.00 0 -ATOM 136 O 1 1 3.482 6.808 -4.518 0.00 0.00 0 -ATOM 137 H 1 1 3.766 7.692 -4.807 0.00 0.00 0 -ATOM 138 H 1 1 4.283 6.388 -4.816 0.00 0.00 0 -ATOM 139 O 1 1 5.806 5.015 -1.660 0.00 0.00 0 -ATOM 140 H 1 1 6.581 5.498 -2.051 0.00 0.00 0 -ATOM 141 H 1 1 5.024 5.582 -1.811 0.00 0.00 0 -ATOM 142 O 1 1 3.549 6.391 -2.099 0.00 0.00 0 -ATOM 143 H 1 1 2.719 5.903 -1.841 0.00 0.00 0 -ATOM 144 H 1 1 3.372 6.499 -3.083 0.00 0.00 0 -ATOM 145 O 1 1 -5.676 -6.762 1.306 0.00 0.00 0 -ATOM 146 H 1 1 -6.533 -6.342 1.674 0.00 0.00 0 -ATOM 147 H 1 1 -5.850 -7.750 1.489 0.00 0.00 0 -ATOM 148 O 1 1 -3.462 -5.060 1.577 0.00 0.00 0 -ATOM 149 H 1 1 -4.110 -5.718 1.399 0.00 0.00 0 -ATOM 150 H 1 1 -2.597 -5.509 1.438 0.00 0.00 0 -ATOM 151 O 1 1 -5.267 -6.464 5.182 0.00 0.00 0 -ATOM 152 H 1 1 -5.409 -6.615 6.135 0.00 0.00 0 -ATOM 153 H 1 1 -6.172 -6.097 4.904 0.00 0.00 0 -ATOM 154 O 1 1 -3.187 -4.994 4.316 0.00 0.00 0 -ATOM 155 H 1 1 -3.407 -5.053 3.382 0.00 0.00 0 -ATOM 156 H 1 1 -4.018 -5.370 4.739 0.00 0.00 0 -ATOM 157 O 1 1 -3.535 -2.229 1.221 0.00 0.00 0 -ATOM 158 H 1 1 -3.635 -3.173 1.446 0.00 0.00 0 -ATOM 159 H 1 1 -2.786 -1.974 1.794 0.00 0.00 0 -ATOM 160 O 1 1 -6.021 -1.516 1.902 0.00 0.00 0 -ATOM 161 H 1 1 -5.151 -1.714 1.610 0.00 0.00 0 -ATOM 162 H 1 1 -5.966 -0.589 1.527 0.00 0.00 0 -ATOM 163 O 1 1 -3.438 -2.340 5.312 0.00 0.00 0 -ATOM 164 H 1 1 -3.292 -3.230 4.851 0.00 0.00 0 -ATOM 165 H 1 1 -2.573 -1.942 5.001 0.00 0.00 0 -ATOM 166 O 1 1 -5.921 -1.371 4.723 0.00 0.00 0 -ATOM 167 H 1 1 -5.969 -1.449 3.742 0.00 0.00 0 -ATOM 168 H 1 1 -5.018 -1.699 4.953 0.00 0.00 0 -ATOM 169 O 1 1 -1.124 -6.478 1.092 0.00 0.00 0 -ATOM 170 H 1 1 -0.294 -6.022 1.385 0.00 0.00 0 -ATOM 171 H 1 1 -1.041 -7.361 1.447 0.00 0.00 0 -ATOM 172 O 1 1 1.273 -5.303 1.754 0.00 0.00 0 -ATOM 173 H 1 1 1.193 -5.433 2.727 0.00 0.00 0 -ATOM 174 H 1 1 1.971 -5.950 1.597 0.00 0.00 0 -ATOM 175 O 1 1 -1.074 -6.291 5.285 0.00 0.00 0 -ATOM 176 H 1 1 -1.841 -5.785 4.924 0.00 0.00 0 -ATOM 177 H 1 1 -1.411 -7.252 5.041 0.00 0.00 0 -ATOM 178 O 1 1 1.089 -5.274 4.397 0.00 0.00 0 -ATOM 179 H 1 1 0.255 -5.693 4.732 0.00 0.00 0 -ATOM 180 H 1 1 0.979 -4.364 4.720 0.00 0.00 0 -ATOM 181 O 1 1 0.866 -2.676 1.258 0.00 0.00 0 -ATOM 182 H 1 1 0.907 -2.617 0.257 0.00 0.00 0 -ATOM 183 H 1 1 1.120 -3.583 1.449 0.00 0.00 0 -ATOM 184 O 1 1 -1.333 -1.441 2.179 0.00 0.00 0 -ATOM 185 H 1 1 -0.461 -1.788 1.934 0.00 0.00 0 -ATOM 186 H 1 1 -1.279 -0.587 1.718 0.00 0.00 0 -ATOM 187 O 1 1 1.006 -2.804 5.550 0.00 0.00 0 -ATOM 188 H 1 1 0.202 -2.301 5.142 0.00 0.00 0 -ATOM 189 H 1 1 1.713 -2.145 5.216 0.00 0.00 0 -ATOM 190 O 1 1 -1.175 -1.426 4.728 0.00 0.00 0 -ATOM 191 H 1 1 -1.059 -1.304 3.712 0.00 0.00 0 -ATOM 192 H 1 1 -1.300 -0.477 4.904 0.00 0.00 0 -ATOM 193 O 1 1 3.375 -6.955 1.343 0.00 0.00 0 -ATOM 194 H 1 1 4.159 -6.604 1.824 0.00 0.00 0 -ATOM 195 H 1 1 3.389 -7.869 1.618 0.00 0.00 0 -ATOM 196 O 1 1 5.609 -5.604 2.120 0.00 0.00 0 -ATOM 197 H 1 1 5.791 -5.435 3.051 0.00 0.00 0 -ATOM 198 H 1 1 5.383 -4.657 1.868 0.00 0.00 0 -ATOM 199 O 1 1 3.408 -6.318 5.156 0.00 0.00 0 -ATOM 200 H 1 1 2.574 -5.870 4.965 0.00 0.00 0 -ATOM 201 H 1 1 3.319 -7.305 4.961 0.00 0.00 0 -ATOM 202 O 1 1 5.782 -5.296 4.859 0.00 0.00 0 -ATOM 203 H 1 1 4.865 -5.602 4.910 0.00 0.00 0 -ATOM 204 H 1 1 5.595 -4.308 5.036 0.00 0.00 0 -ATOM 205 O 1 1 5.147 -3.002 1.389 0.00 0.00 0 -ATOM 206 H 1 1 5.732 -2.263 1.583 0.00 0.00 0 -ATOM 207 H 1 1 4.398 -2.356 1.446 0.00 0.00 0 -ATOM 208 O 1 1 3.101 -1.431 1.959 0.00 0.00 0 -ATOM 209 H 1 1 2.271 -1.865 1.724 0.00 0.00 0 -ATOM 210 H 1 1 2.998 -1.468 2.937 0.00 0.00 0 -ATOM 211 O 1 1 5.272 -2.537 5.115 0.00 0.00 0 -ATOM 212 H 1 1 5.313 -2.449 6.158 0.00 0.00 0 -ATOM 213 H 1 1 6.159 -2.015 4.992 0.00 0.00 0 -ATOM 214 O 1 1 2.937 -1.143 4.635 0.00 0.00 0 -ATOM 215 H 1 1 3.774 -1.612 4.869 0.00 0.00 0 -ATOM 216 H 1 1 3.117 -0.227 4.849 0.00 0.00 0 -ATOM 217 O 1 1 -5.594 1.070 1.475 0.00 0.00 0 -ATOM 218 H 1 1 -5.606 1.181 0.537 0.00 0.00 0 -ATOM 219 H 1 1 -6.295 1.607 1.750 0.00 0.00 0 -ATOM 220 O 1 1 -3.400 2.396 2.211 0.00 0.00 0 -ATOM 221 H 1 1 -4.188 1.861 1.911 0.00 0.00 0 -ATOM 222 H 1 1 -2.675 1.755 1.984 0.00 0.00 0 -ATOM 223 O 1 1 -5.640 1.162 5.352 0.00 0.00 0 -ATOM 224 H 1 1 -5.719 0.229 5.049 0.00 0.00 0 -ATOM 225 H 1 1 -6.519 1.571 5.095 0.00 0.00 0 -ATOM 226 O 1 1 -3.607 2.982 4.882 0.00 0.00 0 -ATOM 227 H 1 1 -3.568 2.880 3.865 0.00 0.00 0 -ATOM 228 H 1 1 -4.396 2.316 5.073 0.00 0.00 0 -ATOM 229 O 1 1 -3.362 5.210 1.828 0.00 0.00 0 -ATOM 230 H 1 1 -3.369 5.220 0.836 0.00 0.00 0 -ATOM 231 H 1 1 -3.439 4.290 2.144 0.00 0.00 0 -ATOM 232 O 1 1 -5.944 6.209 2.110 0.00 0.00 0 -ATOM 233 H 1 1 -5.096 5.749 1.992 0.00 0.00 0 -ATOM 234 H 1 1 -5.895 6.403 3.025 0.00 0.00 0 -ATOM 235 O 1 1 -3.195 5.450 5.612 0.00 0.00 0 -ATOM 236 H 1 1 -3.062 5.474 6.544 0.00 0.00 0 -ATOM 237 H 1 1 -3.277 4.486 5.442 0.00 0.00 0 -ATOM 238 O 1 1 -5.468 6.652 4.730 0.00 0.00 0 -ATOM 239 H 1 1 -5.226 7.671 4.911 0.00 0.00 0 -ATOM 240 H 1 1 -4.734 6.234 5.160 0.00 0.00 0 -ATOM 241 O 1 1 -1.347 0.976 1.297 0.00 0.00 0 -ATOM 242 H 1 1 -1.332 1.033 0.310 0.00 0.00 0 -ATOM 243 H 1 1 -0.443 1.491 1.511 0.00 0.00 0 -ATOM 244 O 1 1 0.940 2.324 1.884 0.00 0.00 0 -ATOM 245 H 1 1 0.907 2.273 2.852 0.00 0.00 0 -ATOM 246 H 1 1 1.855 1.998 1.753 0.00 0.00 0 -ATOM 247 O 1 1 -1.256 1.356 5.317 0.00 0.00 0 -ATOM 248 H 1 1 -1.941 2.008 4.994 0.00 0.00 0 -ATOM 249 H 1 1 -0.368 1.823 5.050 0.00 0.00 0 -ATOM 250 O 1 1 0.889 2.407 4.558 0.00 0.00 0 -ATOM 251 H 1 1 0.873 3.341 4.744 0.00 0.00 0 -ATOM 252 H 1 1 1.795 2.180 4.967 0.00 0.00 0 -ATOM 253 O 1 1 1.168 5.003 1.254 0.00 0.00 0 -ATOM 254 H 1 1 0.852 4.106 1.498 0.00 0.00 0 -ATOM 255 H 1 1 0.452 5.610 1.463 0.00 0.00 0 -ATOM 256 O 1 1 -1.166 6.660 2.093 0.00 0.00 0 -ATOM 257 H 1 1 -1.962 6.079 2.045 0.00 0.00 0 -ATOM 258 H 1 1 -1.152 6.664 3.015 0.00 0.00 0 -ATOM 259 O 1 1 1.069 5.096 5.188 0.00 0.00 0 -ATOM 260 H 1 1 1.229 5.032 6.165 0.00 0.00 0 -ATOM 261 H 1 1 1.883 5.716 5.041 0.00 0.00 0 -ATOM 262 O 1 1 -1.226 6.812 4.762 0.00 0.00 0 -ATOM 263 H 1 1 -1.963 6.264 5.020 0.00 0.00 0 -ATOM 264 H 1 1 -0.427 6.311 5.070 0.00 0.00 0 -ATOM 265 O 1 1 3.576 1.171 1.476 0.00 0.00 0 -ATOM 266 H 1 1 3.599 0.987 0.538 0.00 0.00 0 -ATOM 267 H 1 1 3.519 0.202 1.824 0.00 0.00 0 -ATOM 268 O 1 1 5.766 2.493 1.897 0.00 0.00 0 -ATOM 269 H 1 1 4.888 2.066 1.658 0.00 0.00 0 -ATOM 270 H 1 1 5.737 3.412 1.457 0.00 0.00 0 -ATOM 271 O 1 1 3.213 1.938 5.380 0.00 0.00 0 -ATOM 272 H 1 1 3.534 1.786 6.348 0.00 0.00 0 -ATOM 273 H 1 1 4.123 2.289 5.042 0.00 0.00 0 -ATOM 274 O 1 1 5.682 2.699 4.708 0.00 0.00 0 -ATOM 275 H 1 1 5.702 2.694 3.741 0.00 0.00 0 -ATOM 276 H 1 1 5.589 3.653 4.908 0.00 0.00 0 -ATOM 277 O 1 1 5.619 4.850 0.982 0.00 0.00 0 -ATOM 278 H 1 1 5.814 4.867 0.007 0.00 0.00 0 -ATOM 279 H 1 1 6.396 5.427 1.298 0.00 0.00 0 -ATOM 280 O 1 1 3.554 6.104 1.986 0.00 0.00 0 -ATOM 281 H 1 1 2.801 5.573 1.508 0.00 0.00 0 -ATOM 282 H 1 1 4.346 5.538 1.666 0.00 0.00 0 -ATOM 283 O 1 1 5.441 5.631 5.290 0.00 0.00 0 -ATOM 284 H 1 1 5.416 5.546 6.308 0.00 0.00 0 -ATOM 285 H 1 1 6.249 6.168 5.202 0.00 0.00 0 -ATOM 286 O 1 1 3.120 6.675 4.656 0.00 0.00 0 -ATOM 287 H 1 1 2.960 6.594 3.726 0.00 0.00 0 -ATOM 288 H 1 1 4.072 6.227 4.668 0.00 0.00 0 -END -TITLE Step: 840 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.266 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.469 -6.777 -5.479 0.00 0.00 0 -ATOM 2 H 1 1 -4.759 -6.076 -5.274 0.00 0.00 0 -ATOM 3 H 1 1 -6.167 -6.223 -5.192 0.00 0.00 0 -ATOM 4 O 1 1 -3.595 -4.984 -4.682 0.00 0.00 0 -ATOM 5 H 1 1 -3.579 -4.836 -3.749 0.00 0.00 0 -ATOM 6 H 1 1 -3.657 -4.050 -4.956 0.00 0.00 0 -ATOM 7 O 1 1 -5.233 -6.402 -1.190 0.00 0.00 0 -ATOM 8 H 1 1 -6.125 -6.090 -1.437 0.00 0.00 0 -ATOM 9 H 1 1 -5.362 -6.470 -0.217 0.00 0.00 0 -ATOM 10 O 1 1 -3.150 -5.090 -1.963 0.00 0.00 0 -ATOM 11 H 1 1 -3.931 -5.607 -1.506 0.00 0.00 0 -ATOM 12 H 1 1 -3.249 -4.135 -1.684 0.00 0.00 0 -ATOM 13 O 1 1 -3.677 -2.468 -5.303 0.00 0.00 0 -ATOM 14 H 1 1 -2.897 -1.971 -5.023 0.00 0.00 0 -ATOM 15 H 1 1 -3.635 -2.524 -6.260 0.00 0.00 0 -ATOM 16 O 1 1 -5.862 -0.962 -4.630 0.00 0.00 0 -ATOM 17 H 1 1 -5.058 -1.489 -4.858 0.00 0.00 0 -ATOM 18 H 1 1 -5.718 -1.033 -3.633 0.00 0.00 0 -ATOM 19 O 1 1 -3.618 -2.427 -1.433 0.00 0.00 0 -ATOM 20 H 1 1 -2.766 -2.019 -1.754 0.00 0.00 0 -ATOM 21 H 1 1 -3.658 -2.264 -0.430 0.00 0.00 0 -ATOM 22 O 1 1 -5.843 -1.076 -1.963 0.00 0.00 0 -ATOM 23 H 1 1 -5.094 -1.677 -1.808 0.00 0.00 0 -ATOM 24 H 1 1 -6.465 -1.812 -1.629 0.00 0.00 0 -ATOM 25 O 1 1 -1.227 -6.538 -5.287 0.00 0.00 0 -ATOM 26 H 1 1 -2.045 -6.016 -5.098 0.00 0.00 0 -ATOM 27 H 1 1 -1.057 -6.348 -6.224 0.00 0.00 0 -ATOM 28 O 1 1 1.233 -5.208 -4.742 0.00 0.00 0 -ATOM 29 H 1 1 0.405 -5.765 -4.939 0.00 0.00 0 -ATOM 30 H 1 1 1.284 -5.221 -3.780 0.00 0.00 0 -ATOM 31 O 1 1 -0.902 -6.539 -1.595 0.00 0.00 0 -ATOM 32 H 1 1 -1.760 -6.039 -1.805 0.00 0.00 0 -ATOM 33 H 1 1 -1.017 -6.475 -0.601 0.00 0.00 0 -ATOM 34 O 1 1 1.409 -5.268 -2.083 0.00 0.00 0 -ATOM 35 H 1 1 0.678 -5.884 -1.875 0.00 0.00 0 -ATOM 36 H 1 1 2.196 -5.679 -1.654 0.00 0.00 0 -ATOM 37 O 1 1 1.066 -2.599 -4.987 0.00 0.00 0 -ATOM 38 H 1 1 1.160 -3.587 -4.915 0.00 0.00 0 -ATOM 39 H 1 1 0.939 -2.638 -5.975 0.00 0.00 0 -ATOM 40 O 1 1 -1.418 -1.268 -4.441 0.00 0.00 0 -ATOM 41 H 1 1 -0.558 -1.658 -4.733 0.00 0.00 0 -ATOM 42 H 1 1 -1.282 -1.294 -3.490 0.00 0.00 0 -ATOM 43 O 1 1 1.408 -2.755 -1.295 0.00 0.00 0 -ATOM 44 H 1 1 1.445 -3.769 -1.565 0.00 0.00 0 -ATOM 45 H 1 1 2.246 -2.361 -1.648 0.00 0.00 0 -ATOM 46 O 1 1 -1.114 -1.525 -1.926 0.00 0.00 0 -ATOM 47 H 1 1 -0.240 -1.813 -1.653 0.00 0.00 0 -ATOM 48 H 1 1 -1.101 -0.606 -1.622 0.00 0.00 0 -ATOM 49 O 1 1 3.721 -6.120 -5.501 0.00 0.00 0 -ATOM 50 H 1 1 2.797 -5.816 -5.233 0.00 0.00 0 -ATOM 51 H 1 1 3.569 -6.153 -6.481 0.00 0.00 0 -ATOM 52 O 1 1 6.094 -5.238 -4.621 0.00 0.00 0 -ATOM 53 H 1 1 5.235 -5.558 -4.950 0.00 0.00 0 -ATOM 54 H 1 1 6.015 -4.304 -4.928 0.00 0.00 0 -ATOM 55 O 1 1 3.415 -6.782 -1.238 0.00 0.00 0 -ATOM 56 H 1 1 3.555 -7.775 -1.546 0.00 0.00 0 -ATOM 57 H 1 1 3.382 -6.912 -0.293 0.00 0.00 0 -ATOM 58 O 1 1 6.110 -5.515 -2.023 0.00 0.00 0 -ATOM 59 H 1 1 6.086 -5.392 -3.009 0.00 0.00 0 -ATOM 60 H 1 1 5.201 -5.783 -1.820 0.00 0.00 0 -ATOM 61 O 1 1 5.688 -2.300 -5.719 0.00 0.00 0 -ATOM 62 H 1 1 6.412 -1.753 -5.333 0.00 0.00 0 -ATOM 63 H 1 1 4.986 -1.933 -5.042 0.00 0.00 0 -ATOM 64 O 1 1 3.323 -1.132 -4.605 0.00 0.00 0 -ATOM 65 H 1 1 2.651 -1.789 -4.740 0.00 0.00 0 -ATOM 66 H 1 1 3.467 -1.229 -3.548 0.00 0.00 0 -ATOM 67 O 1 1 6.184 -2.947 -1.120 0.00 0.00 0 -ATOM 68 H 1 1 6.116 -3.918 -1.420 0.00 0.00 0 -ATOM 69 H 1 1 5.706 -3.045 -0.256 0.00 0.00 0 -ATOM 70 O 1 1 3.490 -1.398 -2.084 0.00 0.00 0 -ATOM 71 H 1 1 4.374 -1.588 -1.731 0.00 0.00 0 -ATOM 72 H 1 1 3.336 -0.486 -1.625 0.00 0.00 0 -ATOM 73 O 1 1 -5.900 1.548 -5.326 0.00 0.00 0 -ATOM 74 H 1 1 -5.828 0.578 -5.030 0.00 0.00 0 -ATOM 75 H 1 1 -5.653 1.472 -6.230 0.00 0.00 0 -ATOM 76 O 1 1 -3.438 2.919 -4.375 0.00 0.00 0 -ATOM 77 H 1 1 -4.254 2.604 -4.827 0.00 0.00 0 -ATOM 78 H 1 1 -2.762 2.224 -4.742 0.00 0.00 0 -ATOM 79 O 1 1 -5.819 1.482 -1.147 0.00 0.00 0 -ATOM 80 H 1 1 -5.862 0.603 -1.639 0.00 0.00 0 -ATOM 81 H 1 1 -6.684 1.845 -1.576 0.00 0.00 0 -ATOM 82 O 1 1 -3.160 3.007 -1.801 0.00 0.00 0 -ATOM 83 H 1 1 -3.268 3.073 -2.794 0.00 0.00 0 -ATOM 84 H 1 1 -3.928 2.426 -1.764 0.00 0.00 0 -ATOM 85 O 1 1 -3.149 5.362 -5.055 0.00 0.00 0 -ATOM 86 H 1 1 -3.215 4.438 -4.744 0.00 0.00 0 -ATOM 87 H 1 1 -4.116 5.622 -4.829 0.00 0.00 0 -ATOM 88 O 1 1 -5.475 6.333 -4.684 0.00 0.00 0 -ATOM 89 H 1 1 -5.577 7.277 -5.071 0.00 0.00 0 -ATOM 90 H 1 1 -5.508 6.575 -3.690 0.00 0.00 0 -ATOM 91 O 1 1 -3.087 5.424 -0.898 0.00 0.00 0 -ATOM 92 H 1 1 -3.126 4.522 -1.278 0.00 0.00 0 -ATOM 93 H 1 1 -2.247 5.692 -1.240 0.00 0.00 0 -ATOM 94 O 1 1 -5.475 6.653 -1.973 0.00 0.00 0 -ATOM 95 H 1 1 -5.307 7.556 -1.623 0.00 0.00 0 -ATOM 96 H 1 1 -4.670 6.259 -1.609 0.00 0.00 0 -ATOM 97 O 1 1 -1.520 1.288 -5.315 0.00 0.00 0 -ATOM 98 H 1 1 -1.370 0.360 -5.038 0.00 0.00 0 -ATOM 99 H 1 1 -1.467 1.185 -6.319 0.00 0.00 0 -ATOM 100 O 1 1 0.987 2.550 -4.843 0.00 0.00 0 -ATOM 101 H 1 1 0.048 2.253 -5.018 0.00 0.00 0 -ATOM 102 H 1 1 1.041 3.475 -5.054 0.00 0.00 0 -ATOM 103 O 1 1 -1.110 1.184 -1.377 0.00 0.00 0 -ATOM 104 H 1 1 -1.708 1.904 -1.547 0.00 0.00 0 -ATOM 105 H 1 1 -0.212 1.599 -1.632 0.00 0.00 0 -ATOM 106 O 1 1 1.376 2.307 -2.233 0.00 0.00 0 -ATOM 107 H 1 1 1.202 2.353 -3.234 0.00 0.00 0 -ATOM 108 H 1 1 1.391 3.270 -2.003 0.00 0.00 0 -ATOM 109 O 1 1 1.207 5.218 -5.399 0.00 0.00 0 -ATOM 110 H 1 1 0.412 5.841 -5.185 0.00 0.00 0 -ATOM 111 H 1 1 1.941 5.696 -5.051 0.00 0.00 0 -ATOM 112 O 1 1 -0.953 6.591 -4.532 0.00 0.00 0 -ATOM 113 H 1 1 -1.163 7.493 -4.696 0.00 0.00 0 -ATOM 114 H 1 1 -1.830 6.269 -4.874 0.00 0.00 0 -ATOM 115 O 1 1 1.417 4.948 -1.439 0.00 0.00 0 -ATOM 116 H 1 1 0.576 5.448 -1.588 0.00 0.00 0 -ATOM 117 H 1 1 1.454 5.009 -0.443 0.00 0.00 0 -ATOM 118 O 1 1 -0.526 6.442 -2.056 0.00 0.00 0 -ATOM 119 H 1 1 -0.617 7.459 -1.873 0.00 0.00 0 -ATOM 120 H 1 1 -0.600 6.458 -3.105 0.00 0.00 0 -ATOM 121 O 1 1 3.560 1.313 -5.263 0.00 0.00 0 -ATOM 122 H 1 1 3.473 0.340 -5.065 0.00 0.00 0 -ATOM 123 H 1 1 2.751 1.655 -4.844 0.00 0.00 0 -ATOM 124 O 1 1 5.622 3.006 -4.709 0.00 0.00 0 -ATOM 125 H 1 1 6.403 2.420 -4.905 0.00 0.00 0 -ATOM 126 H 1 1 4.895 2.338 -4.895 0.00 0.00 0 -ATOM 127 O 1 1 3.446 0.986 -1.037 0.00 0.00 0 -ATOM 128 H 1 1 2.696 1.486 -1.441 0.00 0.00 0 -ATOM 129 H 1 1 4.151 1.477 -1.531 0.00 0.00 0 -ATOM 130 O 1 1 5.490 2.442 -2.114 0.00 0.00 0 -ATOM 131 H 1 1 5.650 2.550 -3.125 0.00 0.00 0 -ATOM 132 H 1 1 5.569 3.428 -1.880 0.00 0.00 0 -ATOM 133 O 1 1 5.665 5.422 -5.366 0.00 0.00 0 -ATOM 134 H 1 1 6.595 5.701 -5.008 0.00 0.00 0 -ATOM 135 H 1 1 5.581 4.444 -5.142 0.00 0.00 0 -ATOM 136 O 1 1 3.482 6.815 -4.490 0.00 0.00 0 -ATOM 137 H 1 1 3.737 7.682 -4.786 0.00 0.00 0 -ATOM 138 H 1 1 4.264 6.403 -4.823 0.00 0.00 0 -ATOM 139 O 1 1 5.801 5.001 -1.676 0.00 0.00 0 -ATOM 140 H 1 1 6.585 5.519 -1.952 0.00 0.00 0 -ATOM 141 H 1 1 5.034 5.564 -1.836 0.00 0.00 0 -ATOM 142 O 1 1 3.543 6.395 -2.097 0.00 0.00 0 -ATOM 143 H 1 1 2.760 5.945 -1.802 0.00 0.00 0 -ATOM 144 H 1 1 3.392 6.497 -3.077 0.00 0.00 0 -ATOM 145 O 1 1 -5.680 -6.756 1.327 0.00 0.00 0 -ATOM 146 H 1 1 -6.542 -6.356 1.620 0.00 0.00 0 -ATOM 147 H 1 1 -5.907 -7.681 1.546 0.00 0.00 0 -ATOM 148 O 1 1 -3.467 -5.064 1.573 0.00 0.00 0 -ATOM 149 H 1 1 -4.155 -5.743 1.448 0.00 0.00 0 -ATOM 150 H 1 1 -2.597 -5.549 1.421 0.00 0.00 0 -ATOM 151 O 1 1 -5.264 -6.466 5.175 0.00 0.00 0 -ATOM 152 H 1 1 -5.409 -6.635 6.100 0.00 0.00 0 -ATOM 153 H 1 1 -6.147 -6.124 4.889 0.00 0.00 0 -ATOM 154 O 1 1 -3.190 -5.004 4.322 0.00 0.00 0 -ATOM 155 H 1 1 -3.448 -5.025 3.364 0.00 0.00 0 -ATOM 156 H 1 1 -4.058 -5.367 4.729 0.00 0.00 0 -ATOM 157 O 1 1 -3.534 -2.237 1.230 0.00 0.00 0 -ATOM 158 H 1 1 -3.628 -3.196 1.426 0.00 0.00 0 -ATOM 159 H 1 1 -2.826 -1.944 1.797 0.00 0.00 0 -ATOM 160 O 1 1 -6.035 -1.521 1.918 0.00 0.00 0 -ATOM 161 H 1 1 -5.096 -1.750 1.597 0.00 0.00 0 -ATOM 162 H 1 1 -5.973 -0.540 1.599 0.00 0.00 0 -ATOM 163 O 1 1 -3.452 -2.353 5.290 0.00 0.00 0 -ATOM 164 H 1 1 -3.283 -3.176 4.857 0.00 0.00 0 -ATOM 165 H 1 1 -2.553 -1.919 5.055 0.00 0.00 0 -ATOM 166 O 1 1 -5.920 -1.357 4.719 0.00 0.00 0 -ATOM 167 H 1 1 -5.937 -1.429 3.714 0.00 0.00 0 -ATOM 168 H 1 1 -5.063 -1.702 4.976 0.00 0.00 0 -ATOM 169 O 1 1 -1.111 -6.464 1.067 0.00 0.00 0 -ATOM 170 H 1 1 -0.292 -6.008 1.365 0.00 0.00 0 -ATOM 171 H 1 1 -1.052 -7.362 1.492 0.00 0.00 0 -ATOM 172 O 1 1 1.275 -5.308 1.752 0.00 0.00 0 -ATOM 173 H 1 1 1.188 -5.446 2.721 0.00 0.00 0 -ATOM 174 H 1 1 2.028 -5.870 1.650 0.00 0.00 0 -ATOM 175 O 1 1 -1.075 -6.292 5.271 0.00 0.00 0 -ATOM 176 H 1 1 -1.855 -5.769 4.896 0.00 0.00 0 -ATOM 177 H 1 1 -1.313 -7.265 5.115 0.00 0.00 0 -ATOM 178 O 1 1 1.094 -5.285 4.374 0.00 0.00 0 -ATOM 179 H 1 1 0.228 -5.646 4.745 0.00 0.00 0 -ATOM 180 H 1 1 0.944 -4.398 4.726 0.00 0.00 0 -ATOM 181 O 1 1 0.865 -2.681 1.251 0.00 0.00 0 -ATOM 182 H 1 1 0.899 -2.654 0.289 0.00 0.00 0 -ATOM 183 H 1 1 1.106 -3.638 1.496 0.00 0.00 0 -ATOM 184 O 1 1 -1.322 -1.439 2.167 0.00 0.00 0 -ATOM 185 H 1 1 -0.429 -1.870 1.857 0.00 0.00 0 -ATOM 186 H 1 1 -1.298 -0.540 1.716 0.00 0.00 0 -ATOM 187 O 1 1 1.020 -2.791 5.538 0.00 0.00 0 -ATOM 188 H 1 1 0.224 -2.335 5.140 0.00 0.00 0 -ATOM 189 H 1 1 1.707 -2.165 5.229 0.00 0.00 0 -ATOM 190 O 1 1 -1.167 -1.416 4.727 0.00 0.00 0 -ATOM 191 H 1 1 -1.155 -1.324 3.707 0.00 0.00 0 -ATOM 192 H 1 1 -1.270 -0.478 4.929 0.00 0.00 0 -ATOM 193 O 1 1 3.373 -6.956 1.339 0.00 0.00 0 -ATOM 194 H 1 1 4.144 -6.636 1.758 0.00 0.00 0 -ATOM 195 H 1 1 3.435 -7.893 1.621 0.00 0.00 0 -ATOM 196 O 1 1 5.603 -5.597 2.112 0.00 0.00 0 -ATOM 197 H 1 1 5.813 -5.491 3.084 0.00 0.00 0 -ATOM 198 H 1 1 5.370 -4.659 1.840 0.00 0.00 0 -ATOM 199 O 1 1 3.403 -6.329 5.145 0.00 0.00 0 -ATOM 200 H 1 1 2.576 -5.873 4.940 0.00 0.00 0 -ATOM 201 H 1 1 3.273 -7.264 4.963 0.00 0.00 0 -ATOM 202 O 1 1 5.802 -5.286 4.851 0.00 0.00 0 -ATOM 203 H 1 1 4.902 -5.634 4.916 0.00 0.00 0 -ATOM 204 H 1 1 5.578 -4.326 5.020 0.00 0.00 0 -ATOM 205 O 1 1 5.143 -3.003 1.397 0.00 0.00 0 -ATOM 206 H 1 1 5.737 -2.299 1.596 0.00 0.00 0 -ATOM 207 H 1 1 4.424 -2.390 1.443 0.00 0.00 0 -ATOM 208 O 1 1 3.097 -1.431 1.965 0.00 0.00 0 -ATOM 209 H 1 1 2.245 -1.877 1.690 0.00 0.00 0 -ATOM 210 H 1 1 3.035 -1.491 2.924 0.00 0.00 0 -ATOM 211 O 1 1 5.280 -2.539 5.105 0.00 0.00 0 -ATOM 212 H 1 1 5.341 -2.402 6.128 0.00 0.00 0 -ATOM 213 H 1 1 6.156 -2.063 4.988 0.00 0.00 0 -ATOM 214 O 1 1 2.938 -1.149 4.625 0.00 0.00 0 -ATOM 215 H 1 1 3.814 -1.617 4.845 0.00 0.00 0 -ATOM 216 H 1 1 3.080 -0.219 4.833 0.00 0.00 0 -ATOM 217 O 1 1 -5.591 1.075 1.475 0.00 0.00 0 -ATOM 218 H 1 1 -5.620 1.184 0.515 0.00 0.00 0 -ATOM 219 H 1 1 -6.333 1.673 1.709 0.00 0.00 0 -ATOM 220 O 1 1 -3.408 2.387 2.209 0.00 0.00 0 -ATOM 221 H 1 1 -4.179 1.849 1.928 0.00 0.00 0 -ATOM 222 H 1 1 -2.685 1.786 1.931 0.00 0.00 0 -ATOM 223 O 1 1 -5.643 1.167 5.343 0.00 0.00 0 -ATOM 224 H 1 1 -5.714 0.266 4.998 0.00 0.00 0 -ATOM 225 H 1 1 -6.544 1.550 5.129 0.00 0.00 0 -ATOM 226 O 1 1 -3.612 2.973 4.888 0.00 0.00 0 -ATOM 227 H 1 1 -3.520 2.862 3.921 0.00 0.00 0 -ATOM 228 H 1 1 -4.417 2.368 5.085 0.00 0.00 0 -ATOM 229 O 1 1 -3.369 5.212 1.819 0.00 0.00 0 -ATOM 230 H 1 1 -3.307 5.183 0.790 0.00 0.00 0 -ATOM 231 H 1 1 -3.465 4.325 2.145 0.00 0.00 0 -ATOM 232 O 1 1 -5.949 6.209 2.097 0.00 0.00 0 -ATOM 233 H 1 1 -5.098 5.774 1.980 0.00 0.00 0 -ATOM 234 H 1 1 -5.862 6.410 3.065 0.00 0.00 0 -ATOM 235 O 1 1 -3.199 5.438 5.606 0.00 0.00 0 -ATOM 236 H 1 1 -3.103 5.461 6.580 0.00 0.00 0 -ATOM 237 H 1 1 -3.289 4.476 5.394 0.00 0.00 0 -ATOM 238 O 1 1 -5.470 6.653 4.714 0.00 0.00 0 -ATOM 239 H 1 1 -5.271 7.631 4.875 0.00 0.00 0 -ATOM 240 H 1 1 -4.699 6.214 5.200 0.00 0.00 0 -ATOM 241 O 1 1 -1.351 0.987 1.302 0.00 0.00 0 -ATOM 242 H 1 1 -1.369 0.972 0.315 0.00 0.00 0 -ATOM 243 H 1 1 -0.534 1.455 1.465 0.00 0.00 0 -ATOM 244 O 1 1 0.949 2.326 1.884 0.00 0.00 0 -ATOM 245 H 1 1 0.917 2.218 2.903 0.00 0.00 0 -ATOM 246 H 1 1 1.789 1.938 1.772 0.00 0.00 0 -ATOM 247 O 1 1 -1.248 1.362 5.318 0.00 0.00 0 -ATOM 248 H 1 1 -1.876 2.024 4.995 0.00 0.00 0 -ATOM 249 H 1 1 -0.392 1.780 5.042 0.00 0.00 0 -ATOM 250 O 1 1 0.885 2.397 4.547 0.00 0.00 0 -ATOM 251 H 1 1 0.891 3.358 4.681 0.00 0.00 0 -ATOM 252 H 1 1 1.804 2.182 4.964 0.00 0.00 0 -ATOM 253 O 1 1 1.165 5.002 1.241 0.00 0.00 0 -ATOM 254 H 1 1 0.917 4.084 1.521 0.00 0.00 0 -ATOM 255 H 1 1 0.422 5.574 1.451 0.00 0.00 0 -ATOM 256 O 1 1 -1.148 6.664 2.074 0.00 0.00 0 -ATOM 257 H 1 1 -1.957 6.149 2.056 0.00 0.00 0 -ATOM 258 H 1 1 -1.143 6.682 3.096 0.00 0.00 0 -ATOM 259 O 1 1 1.058 5.092 5.183 0.00 0.00 0 -ATOM 260 H 1 1 1.162 5.046 6.152 0.00 0.00 0 -ATOM 261 H 1 1 1.784 5.761 5.021 0.00 0.00 0 -ATOM 262 O 1 1 -1.222 6.826 4.763 0.00 0.00 0 -ATOM 263 H 1 1 -2.028 6.295 5.060 0.00 0.00 0 -ATOM 264 H 1 1 -0.521 6.318 5.067 0.00 0.00 0 -ATOM 265 O 1 1 3.570 1.160 1.483 0.00 0.00 0 -ATOM 266 H 1 1 3.599 1.000 0.499 0.00 0.00 0 -ATOM 267 H 1 1 3.568 0.222 1.812 0.00 0.00 0 -ATOM 268 O 1 1 5.763 2.499 1.873 0.00 0.00 0 -ATOM 269 H 1 1 4.911 2.056 1.670 0.00 0.00 0 -ATOM 270 H 1 1 5.656 3.402 1.452 0.00 0.00 0 -ATOM 271 O 1 1 3.207 1.947 5.383 0.00 0.00 0 -ATOM 272 H 1 1 3.496 1.761 6.276 0.00 0.00 0 -ATOM 273 H 1 1 4.059 2.296 5.031 0.00 0.00 0 -ATOM 274 O 1 1 5.674 2.704 4.706 0.00 0.00 0 -ATOM 275 H 1 1 5.708 2.744 3.725 0.00 0.00 0 -ATOM 276 H 1 1 5.564 3.646 4.861 0.00 0.00 0 -ATOM 277 O 1 1 5.623 4.853 0.991 0.00 0.00 0 -ATOM 278 H 1 1 5.821 4.845 -0.033 0.00 0.00 0 -ATOM 279 H 1 1 6.374 5.438 1.312 0.00 0.00 0 -ATOM 280 O 1 1 3.547 6.114 1.994 0.00 0.00 0 -ATOM 281 H 1 1 2.847 5.563 1.518 0.00 0.00 0 -ATOM 282 H 1 1 4.291 5.550 1.652 0.00 0.00 0 -ATOM 283 O 1 1 5.435 5.615 5.288 0.00 0.00 0 -ATOM 284 H 1 1 5.447 5.535 6.265 0.00 0.00 0 -ATOM 285 H 1 1 6.201 6.197 5.171 0.00 0.00 0 -ATOM 286 O 1 1 3.126 6.691 4.655 0.00 0.00 0 -ATOM 287 H 1 1 2.928 6.582 3.730 0.00 0.00 0 -ATOM 288 H 1 1 4.033 6.268 4.659 0.00 0.00 0 -END -TITLE Step: 850 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.245 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.473 -6.778 -5.464 0.00 0.00 0 -ATOM 2 H 1 1 -4.762 -6.102 -5.250 0.00 0.00 0 -ATOM 3 H 1 1 -6.242 -6.289 -5.108 0.00 0.00 0 -ATOM 4 O 1 1 -3.600 -5.002 -4.675 0.00 0.00 0 -ATOM 5 H 1 1 -3.539 -4.828 -3.708 0.00 0.00 0 -ATOM 6 H 1 1 -3.706 -4.025 -4.901 0.00 0.00 0 -ATOM 7 O 1 1 -5.228 -6.412 -1.173 0.00 0.00 0 -ATOM 8 H 1 1 -6.143 -6.141 -1.437 0.00 0.00 0 -ATOM 9 H 1 1 -5.401 -6.494 -0.243 0.00 0.00 0 -ATOM 10 O 1 1 -3.147 -5.103 -1.960 0.00 0.00 0 -ATOM 11 H 1 1 -3.884 -5.609 -1.566 0.00 0.00 0 -ATOM 12 H 1 1 -3.223 -4.152 -1.714 0.00 0.00 0 -ATOM 13 O 1 1 -3.679 -2.467 -5.295 0.00 0.00 0 -ATOM 14 H 1 1 -2.835 -1.982 -4.981 0.00 0.00 0 -ATOM 15 H 1 1 -3.676 -2.456 -6.273 0.00 0.00 0 -ATOM 16 O 1 1 -5.858 -0.960 -4.616 0.00 0.00 0 -ATOM 17 H 1 1 -5.029 -1.540 -4.814 0.00 0.00 0 -ATOM 18 H 1 1 -5.784 -1.057 -3.635 0.00 0.00 0 -ATOM 19 O 1 1 -3.619 -2.424 -1.434 0.00 0.00 0 -ATOM 20 H 1 1 -2.762 -2.008 -1.744 0.00 0.00 0 -ATOM 21 H 1 1 -3.610 -2.315 -0.458 0.00 0.00 0 -ATOM 22 O 1 1 -5.842 -1.092 -1.961 0.00 0.00 0 -ATOM 23 H 1 1 -5.084 -1.653 -1.779 0.00 0.00 0 -ATOM 24 H 1 1 -6.519 -1.796 -1.683 0.00 0.00 0 -ATOM 25 O 1 1 -1.212 -6.535 -5.263 0.00 0.00 0 -ATOM 26 H 1 1 -2.065 -6.042 -5.081 0.00 0.00 0 -ATOM 27 H 1 1 -1.050 -6.290 -6.170 0.00 0.00 0 -ATOM 28 O 1 1 1.242 -5.196 -4.756 0.00 0.00 0 -ATOM 29 H 1 1 0.456 -5.768 -4.887 0.00 0.00 0 -ATOM 30 H 1 1 1.336 -5.194 -3.712 0.00 0.00 0 -ATOM 31 O 1 1 -0.895 -6.524 -1.607 0.00 0.00 0 -ATOM 32 H 1 1 -1.717 -6.013 -1.792 0.00 0.00 0 -ATOM 33 H 1 1 -0.965 -6.508 -0.662 0.00 0.00 0 -ATOM 34 O 1 1 1.408 -5.271 -2.083 0.00 0.00 0 -ATOM 35 H 1 1 0.650 -5.880 -1.879 0.00 0.00 0 -ATOM 36 H 1 1 2.210 -5.689 -1.622 0.00 0.00 0 -ATOM 37 O 1 1 1.056 -2.600 -4.965 0.00 0.00 0 -ATOM 38 H 1 1 1.191 -3.618 -4.902 0.00 0.00 0 -ATOM 39 H 1 1 0.998 -2.618 -5.952 0.00 0.00 0 -ATOM 40 O 1 1 -1.415 -1.286 -4.446 0.00 0.00 0 -ATOM 41 H 1 1 -0.564 -1.667 -4.653 0.00 0.00 0 -ATOM 42 H 1 1 -1.332 -1.340 -3.426 0.00 0.00 0 -ATOM 43 O 1 1 1.401 -2.746 -1.296 0.00 0.00 0 -ATOM 44 H 1 1 1.446 -3.683 -1.530 0.00 0.00 0 -ATOM 45 H 1 1 2.258 -2.428 -1.615 0.00 0.00 0 -ATOM 46 O 1 1 -1.122 -1.517 -1.927 0.00 0.00 0 -ATOM 47 H 1 1 -0.224 -1.875 -1.675 0.00 0.00 0 -ATOM 48 H 1 1 -1.150 -0.612 -1.614 0.00 0.00 0 -ATOM 49 O 1 1 3.732 -6.105 -5.489 0.00 0.00 0 -ATOM 50 H 1 1 2.850 -5.838 -5.223 0.00 0.00 0 -ATOM 51 H 1 1 3.617 -6.150 -6.411 0.00 0.00 0 -ATOM 52 O 1 1 6.089 -5.225 -4.611 0.00 0.00 0 -ATOM 53 H 1 1 5.181 -5.503 -4.890 0.00 0.00 0 -ATOM 54 H 1 1 5.997 -4.301 -4.994 0.00 0.00 0 -ATOM 55 O 1 1 3.431 -6.790 -1.244 0.00 0.00 0 -ATOM 56 H 1 1 3.531 -7.755 -1.568 0.00 0.00 0 -ATOM 57 H 1 1 3.389 -6.960 -0.259 0.00 0.00 0 -ATOM 58 O 1 1 6.110 -5.504 -2.029 0.00 0.00 0 -ATOM 59 H 1 1 6.068 -5.329 -3.032 0.00 0.00 0 -ATOM 60 H 1 1 5.185 -5.848 -1.786 0.00 0.00 0 -ATOM 61 O 1 1 5.686 -2.309 -5.701 0.00 0.00 0 -ATOM 62 H 1 1 6.440 -1.764 -5.299 0.00 0.00 0 -ATOM 63 H 1 1 4.998 -1.929 -5.086 0.00 0.00 0 -ATOM 64 O 1 1 3.316 -1.128 -4.599 0.00 0.00 0 -ATOM 65 H 1 1 2.614 -1.805 -4.746 0.00 0.00 0 -ATOM 66 H 1 1 3.505 -1.251 -3.579 0.00 0.00 0 -ATOM 67 O 1 1 6.177 -2.961 -1.126 0.00 0.00 0 -ATOM 68 H 1 1 6.161 -3.874 -1.455 0.00 0.00 0 -ATOM 69 H 1 1 5.641 -3.082 -0.228 0.00 0.00 0 -ATOM 70 O 1 1 3.478 -1.382 -2.075 0.00 0.00 0 -ATOM 71 H 1 1 4.310 -1.586 -1.750 0.00 0.00 0 -ATOM 72 H 1 1 3.348 -0.502 -1.626 0.00 0.00 0 -ATOM 73 O 1 1 -5.897 1.544 -5.306 0.00 0.00 0 -ATOM 74 H 1 1 -5.853 0.611 -5.000 0.00 0.00 0 -ATOM 75 H 1 1 -5.665 1.472 -6.248 0.00 0.00 0 -ATOM 76 O 1 1 -3.443 2.918 -4.363 0.00 0.00 0 -ATOM 77 H 1 1 -4.228 2.600 -4.902 0.00 0.00 0 -ATOM 78 H 1 1 -2.781 2.271 -4.702 0.00 0.00 0 -ATOM 79 O 1 1 -5.799 1.471 -1.157 0.00 0.00 0 -ATOM 80 H 1 1 -5.840 0.596 -1.595 0.00 0.00 0 -ATOM 81 H 1 1 -6.641 1.857 -1.469 0.00 0.00 0 -ATOM 82 O 1 1 -3.168 2.996 -1.813 0.00 0.00 0 -ATOM 83 H 1 1 -3.304 3.134 -2.809 0.00 0.00 0 -ATOM 84 H 1 1 -3.919 2.374 -1.686 0.00 0.00 0 -ATOM 85 O 1 1 -3.143 5.377 -5.043 0.00 0.00 0 -ATOM 86 H 1 1 -3.204 4.405 -4.816 0.00 0.00 0 -ATOM 87 H 1 1 -4.118 5.645 -4.847 0.00 0.00 0 -ATOM 88 O 1 1 -5.456 6.348 -4.663 0.00 0.00 0 -ATOM 89 H 1 1 -5.589 7.284 -4.968 0.00 0.00 0 -ATOM 90 H 1 1 -5.487 6.581 -3.702 0.00 0.00 0 -ATOM 91 O 1 1 -3.099 5.428 -0.901 0.00 0.00 0 -ATOM 92 H 1 1 -3.100 4.522 -1.243 0.00 0.00 0 -ATOM 93 H 1 1 -2.220 5.687 -1.208 0.00 0.00 0 -ATOM 94 O 1 1 -5.484 6.645 -1.962 0.00 0.00 0 -ATOM 95 H 1 1 -5.295 7.547 -1.641 0.00 0.00 0 -ATOM 96 H 1 1 -4.694 6.243 -1.535 0.00 0.00 0 -ATOM 97 O 1 1 -1.515 1.280 -5.316 0.00 0.00 0 -ATOM 98 H 1 1 -1.399 0.365 -5.019 0.00 0.00 0 -ATOM 99 H 1 1 -1.421 1.144 -6.285 0.00 0.00 0 -ATOM 100 O 1 1 1.002 2.551 -4.823 0.00 0.00 0 -ATOM 101 H 1 1 0.116 2.295 -5.003 0.00 0.00 0 -ATOM 102 H 1 1 1.063 3.480 -5.031 0.00 0.00 0 -ATOM 103 O 1 1 -1.108 1.185 -1.368 0.00 0.00 0 -ATOM 104 H 1 1 -1.755 1.885 -1.531 0.00 0.00 0 -ATOM 105 H 1 1 -0.267 1.582 -1.600 0.00 0.00 0 -ATOM 106 O 1 1 1.366 2.313 -2.251 0.00 0.00 0 -ATOM 107 H 1 1 1.266 2.347 -3.185 0.00 0.00 0 -ATOM 108 H 1 1 1.482 3.297 -2.031 0.00 0.00 0 -ATOM 109 O 1 1 1.195 5.225 -5.400 0.00 0.00 0 -ATOM 110 H 1 1 0.450 5.837 -5.165 0.00 0.00 0 -ATOM 111 H 1 1 1.976 5.724 -5.003 0.00 0.00 0 -ATOM 112 O 1 1 -0.947 6.583 -4.536 0.00 0.00 0 -ATOM 113 H 1 1 -1.142 7.570 -4.662 0.00 0.00 0 -ATOM 114 H 1 1 -1.855 6.238 -4.908 0.00 0.00 0 -ATOM 115 O 1 1 1.419 4.952 -1.438 0.00 0.00 0 -ATOM 116 H 1 1 0.554 5.467 -1.606 0.00 0.00 0 -ATOM 117 H 1 1 1.453 5.040 -0.475 0.00 0.00 0 -ATOM 118 O 1 1 -0.527 6.452 -2.050 0.00 0.00 0 -ATOM 119 H 1 1 -0.608 7.402 -1.911 0.00 0.00 0 -ATOM 120 H 1 1 -0.652 6.440 -3.066 0.00 0.00 0 -ATOM 121 O 1 1 3.557 1.313 -5.251 0.00 0.00 0 -ATOM 122 H 1 1 3.518 0.361 -5.034 0.00 0.00 0 -ATOM 123 H 1 1 2.735 1.664 -4.816 0.00 0.00 0 -ATOM 124 O 1 1 5.618 3.002 -4.714 0.00 0.00 0 -ATOM 125 H 1 1 6.418 2.429 -4.955 0.00 0.00 0 -ATOM 126 H 1 1 4.882 2.359 -4.931 0.00 0.00 0 -ATOM 127 O 1 1 3.454 0.977 -1.050 0.00 0.00 0 -ATOM 128 H 1 1 2.654 1.428 -1.432 0.00 0.00 0 -ATOM 129 H 1 1 4.168 1.484 -1.508 0.00 0.00 0 -ATOM 130 O 1 1 5.503 2.449 -2.115 0.00 0.00 0 -ATOM 131 H 1 1 5.650 2.554 -3.096 0.00 0.00 0 -ATOM 132 H 1 1 5.556 3.396 -1.898 0.00 0.00 0 -ATOM 133 O 1 1 5.671 5.430 -5.362 0.00 0.00 0 -ATOM 134 H 1 1 6.565 5.687 -5.001 0.00 0.00 0 -ATOM 135 H 1 1 5.645 4.408 -5.175 0.00 0.00 0 -ATOM 136 O 1 1 3.481 6.823 -4.465 0.00 0.00 0 -ATOM 137 H 1 1 3.691 7.713 -4.782 0.00 0.00 0 -ATOM 138 H 1 1 4.313 6.355 -4.858 0.00 0.00 0 -ATOM 139 O 1 1 5.799 4.984 -1.690 0.00 0.00 0 -ATOM 140 H 1 1 6.560 5.572 -1.837 0.00 0.00 0 -ATOM 141 H 1 1 5.007 5.584 -1.881 0.00 0.00 0 -ATOM 142 O 1 1 3.545 6.403 -2.086 0.00 0.00 0 -ATOM 143 H 1 1 2.748 5.927 -1.777 0.00 0.00 0 -ATOM 144 H 1 1 3.403 6.497 -3.090 0.00 0.00 0 -ATOM 145 O 1 1 -5.686 -6.750 1.348 0.00 0.00 0 -ATOM 146 H 1 1 -6.546 -6.357 1.558 0.00 0.00 0 -ATOM 147 H 1 1 -5.939 -7.616 1.599 0.00 0.00 0 -ATOM 148 O 1 1 -3.468 -5.069 1.571 0.00 0.00 0 -ATOM 149 H 1 1 -4.200 -5.780 1.489 0.00 0.00 0 -ATOM 150 H 1 1 -2.646 -5.587 1.388 0.00 0.00 0 -ATOM 151 O 1 1 -5.261 -6.465 5.160 0.00 0.00 0 -ATOM 152 H 1 1 -5.415 -6.654 6.139 0.00 0.00 0 -ATOM 153 H 1 1 -6.112 -6.135 4.903 0.00 0.00 0 -ATOM 154 O 1 1 -3.199 -5.014 4.329 0.00 0.00 0 -ATOM 155 H 1 1 -3.455 -4.991 3.371 0.00 0.00 0 -ATOM 156 H 1 1 -4.029 -5.378 4.676 0.00 0.00 0 -ATOM 157 O 1 1 -3.543 -2.248 1.233 0.00 0.00 0 -ATOM 158 H 1 1 -3.583 -3.216 1.402 0.00 0.00 0 -ATOM 159 H 1 1 -2.778 -1.904 1.823 0.00 0.00 0 -ATOM 160 O 1 1 -6.045 -1.522 1.934 0.00 0.00 0 -ATOM 161 H 1 1 -5.102 -1.780 1.609 0.00 0.00 0 -ATOM 162 H 1 1 -5.978 -0.558 1.722 0.00 0.00 0 -ATOM 163 O 1 1 -3.466 -2.364 5.268 0.00 0.00 0 -ATOM 164 H 1 1 -3.266 -3.188 4.848 0.00 0.00 0 -ATOM 165 H 1 1 -2.562 -1.929 5.126 0.00 0.00 0 -ATOM 166 O 1 1 -5.924 -1.341 4.710 0.00 0.00 0 -ATOM 167 H 1 1 -5.895 -1.419 3.725 0.00 0.00 0 -ATOM 168 H 1 1 -5.061 -1.733 4.997 0.00 0.00 0 -ATOM 169 O 1 1 -1.101 -6.449 1.044 0.00 0.00 0 -ATOM 170 H 1 1 -0.285 -6.008 1.337 0.00 0.00 0 -ATOM 171 H 1 1 -1.053 -7.360 1.524 0.00 0.00 0 -ATOM 172 O 1 1 1.270 -5.311 1.752 0.00 0.00 0 -ATOM 173 H 1 1 1.187 -5.429 2.728 0.00 0.00 0 -ATOM 174 H 1 1 2.142 -5.842 1.666 0.00 0.00 0 -ATOM 175 O 1 1 -1.078 -6.291 5.257 0.00 0.00 0 -ATOM 176 H 1 1 -1.856 -5.787 4.875 0.00 0.00 0 -ATOM 177 H 1 1 -1.190 -7.240 5.161 0.00 0.00 0 -ATOM 178 O 1 1 1.099 -5.298 4.350 0.00 0.00 0 -ATOM 179 H 1 1 0.213 -5.618 4.753 0.00 0.00 0 -ATOM 180 H 1 1 0.936 -4.406 4.746 0.00 0.00 0 -ATOM 181 O 1 1 0.866 -2.685 1.251 0.00 0.00 0 -ATOM 182 H 1 1 0.922 -2.730 0.260 0.00 0.00 0 -ATOM 183 H 1 1 1.063 -3.665 1.478 0.00 0.00 0 -ATOM 184 O 1 1 -1.305 -1.435 2.156 0.00 0.00 0 -ATOM 185 H 1 1 -0.469 -1.928 1.789 0.00 0.00 0 -ATOM 186 H 1 1 -1.317 -0.508 1.730 0.00 0.00 0 -ATOM 187 O 1 1 1.031 -2.780 5.525 0.00 0.00 0 -ATOM 188 H 1 1 0.258 -2.379 5.170 0.00 0.00 0 -ATOM 189 H 1 1 1.722 -2.192 5.236 0.00 0.00 0 -ATOM 190 O 1 1 -1.161 -1.408 4.719 0.00 0.00 0 -ATOM 191 H 1 1 -1.263 -1.363 3.727 0.00 0.00 0 -ATOM 192 H 1 1 -1.229 -0.453 4.959 0.00 0.00 0 -ATOM 193 O 1 1 3.364 -6.959 1.336 0.00 0.00 0 -ATOM 194 H 1 1 4.212 -6.616 1.715 0.00 0.00 0 -ATOM 195 H 1 1 3.485 -7.940 1.622 0.00 0.00 0 -ATOM 196 O 1 1 5.602 -5.590 2.109 0.00 0.00 0 -ATOM 197 H 1 1 5.812 -5.529 3.074 0.00 0.00 0 -ATOM 198 H 1 1 5.371 -4.681 1.826 0.00 0.00 0 -ATOM 199 O 1 1 3.403 -6.337 5.137 0.00 0.00 0 -ATOM 200 H 1 1 2.519 -5.899 4.875 0.00 0.00 0 -ATOM 201 H 1 1 3.197 -7.270 4.936 0.00 0.00 0 -ATOM 202 O 1 1 5.824 -5.273 4.840 0.00 0.00 0 -ATOM 203 H 1 1 4.894 -5.692 4.942 0.00 0.00 0 -ATOM 204 H 1 1 5.587 -4.372 4.982 0.00 0.00 0 -ATOM 205 O 1 1 5.141 -3.005 1.402 0.00 0.00 0 -ATOM 206 H 1 1 5.839 -2.329 1.643 0.00 0.00 0 -ATOM 207 H 1 1 4.358 -2.413 1.472 0.00 0.00 0 -ATOM 208 O 1 1 3.093 -1.432 1.968 0.00 0.00 0 -ATOM 209 H 1 1 2.228 -1.859 1.669 0.00 0.00 0 -ATOM 210 H 1 1 3.051 -1.506 2.952 0.00 0.00 0 -ATOM 211 O 1 1 5.287 -2.539 5.096 0.00 0.00 0 -ATOM 212 H 1 1 5.380 -2.384 6.077 0.00 0.00 0 -ATOM 213 H 1 1 6.130 -2.122 4.964 0.00 0.00 0 -ATOM 214 O 1 1 2.942 -1.156 4.616 0.00 0.00 0 -ATOM 215 H 1 1 3.814 -1.593 4.808 0.00 0.00 0 -ATOM 216 H 1 1 3.058 -0.218 4.836 0.00 0.00 0 -ATOM 217 O 1 1 -5.586 1.079 1.477 0.00 0.00 0 -ATOM 218 H 1 1 -5.637 1.214 0.444 0.00 0.00 0 -ATOM 219 H 1 1 -6.410 1.742 1.671 0.00 0.00 0 -ATOM 220 O 1 1 -3.414 2.381 2.209 0.00 0.00 0 -ATOM 221 H 1 1 -4.174 1.829 1.934 0.00 0.00 0 -ATOM 222 H 1 1 -2.689 1.823 1.864 0.00 0.00 0 -ATOM 223 O 1 1 -5.649 1.178 5.333 0.00 0.00 0 -ATOM 224 H 1 1 -5.722 0.268 4.942 0.00 0.00 0 -ATOM 225 H 1 1 -6.538 1.514 5.161 0.00 0.00 0 -ATOM 226 O 1 1 -3.621 2.963 4.894 0.00 0.00 0 -ATOM 227 H 1 1 -3.493 2.830 3.968 0.00 0.00 0 -ATOM 228 H 1 1 -4.383 2.451 5.078 0.00 0.00 0 -ATOM 229 O 1 1 -3.379 5.215 1.807 0.00 0.00 0 -ATOM 230 H 1 1 -3.239 5.133 0.818 0.00 0.00 0 -ATOM 231 H 1 1 -3.485 4.295 2.107 0.00 0.00 0 -ATOM 232 O 1 1 -5.953 6.214 2.082 0.00 0.00 0 -ATOM 233 H 1 1 -5.061 5.797 1.966 0.00 0.00 0 -ATOM 234 H 1 1 -5.817 6.400 3.097 0.00 0.00 0 -ATOM 235 O 1 1 -3.203 5.428 5.596 0.00 0.00 0 -ATOM 236 H 1 1 -3.163 5.411 6.642 0.00 0.00 0 -ATOM 237 H 1 1 -3.314 4.444 5.353 0.00 0.00 0 -ATOM 238 O 1 1 -5.466 6.653 4.701 0.00 0.00 0 -ATOM 239 H 1 1 -5.319 7.561 4.822 0.00 0.00 0 -ATOM 240 H 1 1 -4.691 6.220 5.182 0.00 0.00 0 -ATOM 241 O 1 1 -1.357 0.995 1.301 0.00 0.00 0 -ATOM 242 H 1 1 -1.397 0.930 0.324 0.00 0.00 0 -ATOM 243 H 1 1 -0.562 1.470 1.418 0.00 0.00 0 -ATOM 244 O 1 1 0.956 2.328 1.887 0.00 0.00 0 -ATOM 245 H 1 1 0.922 2.185 2.886 0.00 0.00 0 -ATOM 246 H 1 1 1.806 1.844 1.766 0.00 0.00 0 -ATOM 247 O 1 1 -1.245 1.366 5.318 0.00 0.00 0 -ATOM 248 H 1 1 -1.820 2.040 5.008 0.00 0.00 0 -ATOM 249 H 1 1 -0.385 1.740 5.016 0.00 0.00 0 -ATOM 250 O 1 1 0.883 2.390 4.534 0.00 0.00 0 -ATOM 251 H 1 1 0.927 3.406 4.632 0.00 0.00 0 -ATOM 252 H 1 1 1.797 2.197 4.942 0.00 0.00 0 -ATOM 253 O 1 1 1.164 5.001 1.225 0.00 0.00 0 -ATOM 254 H 1 1 0.977 4.084 1.538 0.00 0.00 0 -ATOM 255 H 1 1 0.362 5.540 1.458 0.00 0.00 0 -ATOM 256 O 1 1 -1.128 6.666 2.060 0.00 0.00 0 -ATOM 257 H 1 1 -2.001 6.198 2.032 0.00 0.00 0 -ATOM 258 H 1 1 -1.120 6.727 3.104 0.00 0.00 0 -ATOM 259 O 1 1 1.047 5.088 5.176 0.00 0.00 0 -ATOM 260 H 1 1 1.093 5.059 6.148 0.00 0.00 0 -ATOM 261 H 1 1 1.676 5.772 5.006 0.00 0.00 0 -ATOM 262 O 1 1 -1.223 6.844 4.761 0.00 0.00 0 -ATOM 263 H 1 1 -2.083 6.323 5.105 0.00 0.00 0 -ATOM 264 H 1 1 -0.538 6.248 5.100 0.00 0.00 0 -ATOM 265 O 1 1 3.564 1.148 1.493 0.00 0.00 0 -ATOM 266 H 1 1 3.579 1.020 0.453 0.00 0.00 0 -ATOM 267 H 1 1 3.586 0.261 1.755 0.00 0.00 0 -ATOM 268 O 1 1 5.761 2.504 1.851 0.00 0.00 0 -ATOM 269 H 1 1 4.918 2.049 1.673 0.00 0.00 0 -ATOM 270 H 1 1 5.571 3.385 1.449 0.00 0.00 0 -ATOM 271 O 1 1 3.204 1.955 5.382 0.00 0.00 0 -ATOM 272 H 1 1 3.457 1.730 6.265 0.00 0.00 0 -ATOM 273 H 1 1 3.996 2.285 5.034 0.00 0.00 0 -ATOM 274 O 1 1 5.665 2.709 4.696 0.00 0.00 0 -ATOM 275 H 1 1 5.716 2.766 3.713 0.00 0.00 0 -ATOM 276 H 1 1 5.560 3.678 4.829 0.00 0.00 0 -ATOM 277 O 1 1 5.626 4.854 0.992 0.00 0.00 0 -ATOM 278 H 1 1 5.803 4.836 0.005 0.00 0.00 0 -ATOM 279 H 1 1 6.338 5.434 1.329 0.00 0.00 0 -ATOM 280 O 1 1 3.538 6.121 2.000 0.00 0.00 0 -ATOM 281 H 1 1 2.896 5.605 1.578 0.00 0.00 0 -ATOM 282 H 1 1 4.246 5.575 1.654 0.00 0.00 0 -ATOM 283 O 1 1 5.429 5.597 5.282 0.00 0.00 0 -ATOM 284 H 1 1 5.474 5.533 6.238 0.00 0.00 0 -ATOM 285 H 1 1 6.172 6.205 5.126 0.00 0.00 0 -ATOM 286 O 1 1 3.131 6.706 4.656 0.00 0.00 0 -ATOM 287 H 1 1 2.927 6.554 3.674 0.00 0.00 0 -ATOM 288 H 1 1 3.975 6.308 4.679 0.00 0.00 0 -END -TITLE Step: 860 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.217 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.474 -6.777 -5.449 0.00 0.00 0 -ATOM 2 H 1 1 -4.770 -6.152 -5.209 0.00 0.00 0 -ATOM 3 H 1 1 -6.323 -6.332 -5.016 0.00 0.00 0 -ATOM 4 O 1 1 -3.606 -5.017 -4.664 0.00 0.00 0 -ATOM 5 H 1 1 -3.483 -4.879 -3.665 0.00 0.00 0 -ATOM 6 H 1 1 -3.738 -4.030 -4.850 0.00 0.00 0 -ATOM 7 O 1 1 -5.224 -6.423 -1.157 0.00 0.00 0 -ATOM 8 H 1 1 -6.162 -6.162 -1.470 0.00 0.00 0 -ATOM 9 H 1 1 -5.425 -6.526 -0.188 0.00 0.00 0 -ATOM 10 O 1 1 -3.138 -5.113 -1.957 0.00 0.00 0 -ATOM 11 H 1 1 -3.876 -5.606 -1.613 0.00 0.00 0 -ATOM 12 H 1 1 -3.237 -4.188 -1.731 0.00 0.00 0 -ATOM 13 O 1 1 -3.683 -2.465 -5.283 0.00 0.00 0 -ATOM 14 H 1 1 -2.803 -2.016 -4.988 0.00 0.00 0 -ATOM 15 H 1 1 -3.677 -2.375 -6.300 0.00 0.00 0 -ATOM 16 O 1 1 -5.849 -0.963 -4.600 0.00 0.00 0 -ATOM 17 H 1 1 -5.058 -1.546 -4.785 0.00 0.00 0 -ATOM 18 H 1 1 -5.871 -1.060 -3.630 0.00 0.00 0 -ATOM 19 O 1 1 -3.618 -2.421 -1.436 0.00 0.00 0 -ATOM 20 H 1 1 -2.782 -2.031 -1.688 0.00 0.00 0 -ATOM 21 H 1 1 -3.545 -2.348 -0.479 0.00 0.00 0 -ATOM 22 O 1 1 -5.845 -1.107 -1.962 0.00 0.00 0 -ATOM 23 H 1 1 -5.010 -1.653 -1.739 0.00 0.00 0 -ATOM 24 H 1 1 -6.559 -1.763 -1.713 0.00 0.00 0 -ATOM 25 O 1 1 -1.200 -6.530 -5.235 0.00 0.00 0 -ATOM 26 H 1 1 -2.039 -6.085 -5.066 0.00 0.00 0 -ATOM 27 H 1 1 -1.063 -6.238 -6.165 0.00 0.00 0 -ATOM 28 O 1 1 1.250 -5.185 -4.761 0.00 0.00 0 -ATOM 29 H 1 1 0.518 -5.770 -4.801 0.00 0.00 0 -ATOM 30 H 1 1 1.353 -5.180 -3.719 0.00 0.00 0 -ATOM 31 O 1 1 -0.887 -6.511 -1.621 0.00 0.00 0 -ATOM 32 H 1 1 -1.676 -5.973 -1.786 0.00 0.00 0 -ATOM 33 H 1 1 -0.936 -6.536 -0.639 0.00 0.00 0 -ATOM 34 O 1 1 1.409 -5.273 -2.082 0.00 0.00 0 -ATOM 35 H 1 1 0.633 -5.864 -1.880 0.00 0.00 0 -ATOM 36 H 1 1 2.180 -5.735 -1.619 0.00 0.00 0 -ATOM 37 O 1 1 1.045 -2.605 -4.945 0.00 0.00 0 -ATOM 38 H 1 1 1.193 -3.594 -4.875 0.00 0.00 0 -ATOM 39 H 1 1 1.063 -2.589 -5.914 0.00 0.00 0 -ATOM 40 O 1 1 -1.414 -1.303 -4.449 0.00 0.00 0 -ATOM 41 H 1 1 -0.535 -1.702 -4.579 0.00 0.00 0 -ATOM 42 H 1 1 -1.379 -1.391 -3.395 0.00 0.00 0 -ATOM 43 O 1 1 1.393 -2.737 -1.293 0.00 0.00 0 -ATOM 44 H 1 1 1.442 -3.643 -1.538 0.00 0.00 0 -ATOM 45 H 1 1 2.280 -2.458 -1.612 0.00 0.00 0 -ATOM 46 O 1 1 -1.129 -1.513 -1.929 0.00 0.00 0 -ATOM 47 H 1 1 -0.233 -1.924 -1.701 0.00 0.00 0 -ATOM 48 H 1 1 -1.161 -0.579 -1.589 0.00 0.00 0 -ATOM 49 O 1 1 3.749 -6.090 -5.465 0.00 0.00 0 -ATOM 50 H 1 1 2.869 -5.837 -5.210 0.00 0.00 0 -ATOM 51 H 1 1 3.642 -6.156 -6.456 0.00 0.00 0 -ATOM 52 O 1 1 6.083 -5.207 -4.603 0.00 0.00 0 -ATOM 53 H 1 1 5.122 -5.474 -4.855 0.00 0.00 0 -ATOM 54 H 1 1 6.005 -4.359 -5.037 0.00 0.00 0 -ATOM 55 O 1 1 3.449 -6.799 -1.249 0.00 0.00 0 -ATOM 56 H 1 1 3.491 -7.688 -1.577 0.00 0.00 0 -ATOM 57 H 1 1 3.387 -6.982 -0.233 0.00 0.00 0 -ATOM 58 O 1 1 6.101 -5.493 -2.031 0.00 0.00 0 -ATOM 59 H 1 1 6.058 -5.308 -3.021 0.00 0.00 0 -ATOM 60 H 1 1 5.241 -5.892 -1.804 0.00 0.00 0 -ATOM 61 O 1 1 5.684 -2.315 -5.673 0.00 0.00 0 -ATOM 62 H 1 1 6.456 -1.804 -5.307 0.00 0.00 0 -ATOM 63 H 1 1 5.013 -1.935 -5.196 0.00 0.00 0 -ATOM 64 O 1 1 3.313 -1.128 -4.589 0.00 0.00 0 -ATOM 65 H 1 1 2.557 -1.792 -4.730 0.00 0.00 0 -ATOM 66 H 1 1 3.465 -1.273 -3.673 0.00 0.00 0 -ATOM 67 O 1 1 6.163 -2.975 -1.127 0.00 0.00 0 -ATOM 68 H 1 1 6.231 -3.854 -1.471 0.00 0.00 0 -ATOM 69 H 1 1 5.664 -3.104 -0.289 0.00 0.00 0 -ATOM 70 O 1 1 3.462 -1.366 -2.065 0.00 0.00 0 -ATOM 71 H 1 1 4.345 -1.617 -1.728 0.00 0.00 0 -ATOM 72 H 1 1 3.368 -0.506 -1.628 0.00 0.00 0 -ATOM 73 O 1 1 -5.891 1.546 -5.280 0.00 0.00 0 -ATOM 74 H 1 1 -5.881 0.618 -4.983 0.00 0.00 0 -ATOM 75 H 1 1 -5.682 1.431 -6.293 0.00 0.00 0 -ATOM 76 O 1 1 -3.453 2.914 -4.355 0.00 0.00 0 -ATOM 77 H 1 1 -4.167 2.601 -4.911 0.00 0.00 0 -ATOM 78 H 1 1 -2.769 2.317 -4.662 0.00 0.00 0 -ATOM 79 O 1 1 -5.779 1.458 -1.166 0.00 0.00 0 -ATOM 80 H 1 1 -5.829 0.568 -1.543 0.00 0.00 0 -ATOM 81 H 1 1 -6.622 1.858 -1.381 0.00 0.00 0 -ATOM 82 O 1 1 -3.177 2.982 -1.824 0.00 0.00 0 -ATOM 83 H 1 1 -3.324 3.162 -2.804 0.00 0.00 0 -ATOM 84 H 1 1 -3.893 2.359 -1.597 0.00 0.00 0 -ATOM 85 O 1 1 -3.138 5.390 -5.030 0.00 0.00 0 -ATOM 86 H 1 1 -3.202 4.383 -4.850 0.00 0.00 0 -ATOM 87 H 1 1 -4.080 5.689 -4.874 0.00 0.00 0 -ATOM 88 O 1 1 -5.441 6.364 -4.638 0.00 0.00 0 -ATOM 89 H 1 1 -5.559 7.295 -4.886 0.00 0.00 0 -ATOM 90 H 1 1 -5.454 6.558 -3.709 0.00 0.00 0 -ATOM 91 O 1 1 -3.111 5.438 -0.900 0.00 0.00 0 -ATOM 92 H 1 1 -3.084 4.491 -1.224 0.00 0.00 0 -ATOM 93 H 1 1 -2.183 5.696 -1.177 0.00 0.00 0 -ATOM 94 O 1 1 -5.492 6.637 -1.952 0.00 0.00 0 -ATOM 95 H 1 1 -5.297 7.558 -1.663 0.00 0.00 0 -ATOM 96 H 1 1 -4.735 6.220 -1.477 0.00 0.00 0 -ATOM 97 O 1 1 -1.514 1.273 -5.313 0.00 0.00 0 -ATOM 98 H 1 1 -1.444 0.349 -4.985 0.00 0.00 0 -ATOM 99 H 1 1 -1.377 1.123 -6.261 0.00 0.00 0 -ATOM 100 O 1 1 1.021 2.548 -4.795 0.00 0.00 0 -ATOM 101 H 1 1 0.113 2.337 -5.010 0.00 0.00 0 -ATOM 102 H 1 1 1.074 3.543 -5.033 0.00 0.00 0 -ATOM 103 O 1 1 -1.106 1.182 -1.355 0.00 0.00 0 -ATOM 104 H 1 1 -1.801 1.893 -1.533 0.00 0.00 0 -ATOM 105 H 1 1 -0.285 1.587 -1.587 0.00 0.00 0 -ATOM 106 O 1 1 1.359 2.323 -2.258 0.00 0.00 0 -ATOM 107 H 1 1 1.313 2.354 -3.221 0.00 0.00 0 -ATOM 108 H 1 1 1.556 3.273 -2.069 0.00 0.00 0 -ATOM 109 O 1 1 1.188 5.233 -5.397 0.00 0.00 0 -ATOM 110 H 1 1 0.492 5.815 -5.127 0.00 0.00 0 -ATOM 111 H 1 1 1.953 5.720 -4.981 0.00 0.00 0 -ATOM 112 O 1 1 -0.945 6.579 -4.542 0.00 0.00 0 -ATOM 113 H 1 1 -1.103 7.622 -4.655 0.00 0.00 0 -ATOM 114 H 1 1 -1.819 6.193 -4.879 0.00 0.00 0 -ATOM 115 O 1 1 1.421 4.958 -1.436 0.00 0.00 0 -ATOM 116 H 1 1 0.554 5.492 -1.630 0.00 0.00 0 -ATOM 117 H 1 1 1.432 5.057 -0.477 0.00 0.00 0 -ATOM 118 O 1 1 -0.531 6.460 -2.042 0.00 0.00 0 -ATOM 119 H 1 1 -0.619 7.385 -1.938 0.00 0.00 0 -ATOM 120 H 1 1 -0.712 6.426 -2.993 0.00 0.00 0 -ATOM 121 O 1 1 3.554 1.320 -5.239 0.00 0.00 0 -ATOM 122 H 1 1 3.534 0.345 -4.986 0.00 0.00 0 -ATOM 123 H 1 1 2.738 1.645 -4.831 0.00 0.00 0 -ATOM 124 O 1 1 5.615 2.991 -4.716 0.00 0.00 0 -ATOM 125 H 1 1 6.434 2.449 -5.008 0.00 0.00 0 -ATOM 126 H 1 1 4.882 2.410 -4.992 0.00 0.00 0 -ATOM 127 O 1 1 3.462 0.970 -1.065 0.00 0.00 0 -ATOM 128 H 1 1 2.623 1.371 -1.424 0.00 0.00 0 -ATOM 129 H 1 1 4.186 1.513 -1.482 0.00 0.00 0 -ATOM 130 O 1 1 5.517 2.451 -2.116 0.00 0.00 0 -ATOM 131 H 1 1 5.624 2.585 -3.043 0.00 0.00 0 -ATOM 132 H 1 1 5.548 3.413 -1.910 0.00 0.00 0 -ATOM 133 O 1 1 5.674 5.441 -5.356 0.00 0.00 0 -ATOM 134 H 1 1 6.516 5.640 -5.006 0.00 0.00 0 -ATOM 135 H 1 1 5.705 4.404 -5.174 0.00 0.00 0 -ATOM 136 O 1 1 3.486 6.829 -4.447 0.00 0.00 0 -ATOM 137 H 1 1 3.627 7.744 -4.785 0.00 0.00 0 -ATOM 138 H 1 1 4.310 6.326 -4.868 0.00 0.00 0 -ATOM 139 O 1 1 5.794 4.970 -1.703 0.00 0.00 0 -ATOM 140 H 1 1 6.532 5.636 -1.733 0.00 0.00 0 -ATOM 141 H 1 1 5.003 5.578 -1.929 0.00 0.00 0 -ATOM 142 O 1 1 3.549 6.412 -2.067 0.00 0.00 0 -ATOM 143 H 1 1 2.726 5.879 -1.792 0.00 0.00 0 -ATOM 144 H 1 1 3.402 6.513 -3.099 0.00 0.00 0 -ATOM 145 O 1 1 -5.689 -6.742 1.366 0.00 0.00 0 -ATOM 146 H 1 1 -6.572 -6.324 1.508 0.00 0.00 0 -ATOM 147 H 1 1 -5.950 -7.636 1.664 0.00 0.00 0 -ATOM 148 O 1 1 -3.471 -5.077 1.572 0.00 0.00 0 -ATOM 149 H 1 1 -4.186 -5.769 1.522 0.00 0.00 0 -ATOM 150 H 1 1 -2.701 -5.617 1.341 0.00 0.00 0 -ATOM 151 O 1 1 -5.253 -6.464 5.146 0.00 0.00 0 -ATOM 152 H 1 1 -5.410 -6.652 6.158 0.00 0.00 0 -ATOM 153 H 1 1 -6.136 -6.102 4.923 0.00 0.00 0 -ATOM 154 O 1 1 -3.207 -5.021 4.328 0.00 0.00 0 -ATOM 155 H 1 1 -3.435 -4.955 3.400 0.00 0.00 0 -ATOM 156 H 1 1 -4.014 -5.439 4.632 0.00 0.00 0 -ATOM 157 O 1 1 -3.558 -2.258 1.239 0.00 0.00 0 -ATOM 158 H 1 1 -3.511 -3.234 1.395 0.00 0.00 0 -ATOM 159 H 1 1 -2.744 -1.916 1.797 0.00 0.00 0 -ATOM 160 O 1 1 -6.051 -1.523 1.952 0.00 0.00 0 -ATOM 161 H 1 1 -5.174 -1.792 1.639 0.00 0.00 0 -ATOM 162 H 1 1 -5.977 -0.575 1.849 0.00 0.00 0 -ATOM 163 O 1 1 -3.480 -2.373 5.249 0.00 0.00 0 -ATOM 164 H 1 1 -3.238 -3.262 4.823 0.00 0.00 0 -ATOM 165 H 1 1 -2.595 -1.961 5.197 0.00 0.00 0 -ATOM 166 O 1 1 -5.929 -1.324 4.698 0.00 0.00 0 -ATOM 167 H 1 1 -5.857 -1.423 3.747 0.00 0.00 0 -ATOM 168 H 1 1 -5.060 -1.760 4.995 0.00 0.00 0 -ATOM 169 O 1 1 -1.089 -6.438 1.021 0.00 0.00 0 -ATOM 170 H 1 1 -0.262 -6.015 1.305 0.00 0.00 0 -ATOM 171 H 1 1 -1.048 -7.303 1.498 0.00 0.00 0 -ATOM 172 O 1 1 1.272 -5.315 1.752 0.00 0.00 0 -ATOM 173 H 1 1 1.198 -5.402 2.748 0.00 0.00 0 -ATOM 174 H 1 1 2.189 -5.802 1.657 0.00 0.00 0 -ATOM 175 O 1 1 -1.078 -6.280 5.246 0.00 0.00 0 -ATOM 176 H 1 1 -1.864 -5.849 4.852 0.00 0.00 0 -ATOM 177 H 1 1 -1.107 -7.265 5.150 0.00 0.00 0 -ATOM 178 O 1 1 1.104 -5.309 4.326 0.00 0.00 0 -ATOM 179 H 1 1 0.232 -5.616 4.726 0.00 0.00 0 -ATOM 180 H 1 1 0.976 -4.420 4.753 0.00 0.00 0 -ATOM 181 O 1 1 0.867 -2.691 1.251 0.00 0.00 0 -ATOM 182 H 1 1 0.960 -2.808 0.225 0.00 0.00 0 -ATOM 183 H 1 1 0.985 -3.646 1.429 0.00 0.00 0 -ATOM 184 O 1 1 -1.284 -1.434 2.146 0.00 0.00 0 -ATOM 185 H 1 1 -0.554 -1.923 1.733 0.00 0.00 0 -ATOM 186 H 1 1 -1.312 -0.502 1.759 0.00 0.00 0 -ATOM 187 O 1 1 1.042 -2.777 5.514 0.00 0.00 0 -ATOM 188 H 1 1 0.227 -2.361 5.168 0.00 0.00 0 -ATOM 189 H 1 1 1.778 -2.183 5.200 0.00 0.00 0 -ATOM 190 O 1 1 -1.156 -1.401 4.710 0.00 0.00 0 -ATOM 191 H 1 1 -1.356 -1.399 3.745 0.00 0.00 0 -ATOM 192 H 1 1 -1.177 -0.435 4.971 0.00 0.00 0 -ATOM 193 O 1 1 3.357 -6.968 1.334 0.00 0.00 0 -ATOM 194 H 1 1 4.262 -6.577 1.657 0.00 0.00 0 -ATOM 195 H 1 1 3.512 -7.932 1.615 0.00 0.00 0 -ATOM 196 O 1 1 5.603 -5.587 2.105 0.00 0.00 0 -ATOM 197 H 1 1 5.787 -5.524 3.044 0.00 0.00 0 -ATOM 198 H 1 1 5.374 -4.677 1.839 0.00 0.00 0 -ATOM 199 O 1 1 3.401 -6.341 5.127 0.00 0.00 0 -ATOM 200 H 1 1 2.498 -5.959 4.797 0.00 0.00 0 -ATOM 201 H 1 1 3.121 -7.299 4.909 0.00 0.00 0 -ATOM 202 O 1 1 5.843 -5.266 4.826 0.00 0.00 0 -ATOM 203 H 1 1 4.926 -5.725 4.972 0.00 0.00 0 -ATOM 204 H 1 1 5.575 -4.341 4.944 0.00 0.00 0 -ATOM 205 O 1 1 5.143 -3.005 1.406 0.00 0.00 0 -ATOM 206 H 1 1 5.933 -2.407 1.697 0.00 0.00 0 -ATOM 207 H 1 1 4.285 -2.442 1.533 0.00 0.00 0 -ATOM 208 O 1 1 3.088 -1.437 1.970 0.00 0.00 0 -ATOM 209 H 1 1 2.226 -1.816 1.687 0.00 0.00 0 -ATOM 210 H 1 1 3.037 -1.512 2.971 0.00 0.00 0 -ATOM 211 O 1 1 5.288 -2.541 5.084 0.00 0.00 0 -ATOM 212 H 1 1 5.404 -2.392 6.056 0.00 0.00 0 -ATOM 213 H 1 1 6.166 -2.148 4.902 0.00 0.00 0 -ATOM 214 O 1 1 2.950 -1.164 4.606 0.00 0.00 0 -ATOM 215 H 1 1 3.804 -1.544 4.768 0.00 0.00 0 -ATOM 216 H 1 1 3.052 -0.243 4.838 0.00 0.00 0 -ATOM 217 O 1 1 -5.589 1.091 1.471 0.00 0.00 0 -ATOM 218 H 1 1 -5.640 1.229 0.448 0.00 0.00 0 -ATOM 219 H 1 1 -6.424 1.726 1.629 0.00 0.00 0 -ATOM 220 O 1 1 -3.416 2.377 2.210 0.00 0.00 0 -ATOM 221 H 1 1 -4.193 1.810 1.938 0.00 0.00 0 -ATOM 222 H 1 1 -2.684 1.855 1.797 0.00 0.00 0 -ATOM 223 O 1 1 -5.655 1.189 5.320 0.00 0.00 0 -ATOM 224 H 1 1 -5.736 0.271 4.911 0.00 0.00 0 -ATOM 225 H 1 1 -6.549 1.505 5.181 0.00 0.00 0 -ATOM 226 O 1 1 -3.625 2.958 4.902 0.00 0.00 0 -ATOM 227 H 1 1 -3.482 2.762 3.935 0.00 0.00 0 -ATOM 228 H 1 1 -4.415 2.458 5.079 0.00 0.00 0 -ATOM 229 O 1 1 -3.390 5.218 1.795 0.00 0.00 0 -ATOM 230 H 1 1 -3.193 5.100 0.871 0.00 0.00 0 -ATOM 231 H 1 1 -3.491 4.254 2.043 0.00 0.00 0 -ATOM 232 O 1 1 -5.956 6.219 2.073 0.00 0.00 0 -ATOM 233 H 1 1 -5.045 5.833 1.936 0.00 0.00 0 -ATOM 234 H 1 1 -5.785 6.363 3.057 0.00 0.00 0 -ATOM 235 O 1 1 -3.209 5.418 5.587 0.00 0.00 0 -ATOM 236 H 1 1 -3.212 5.340 6.625 0.00 0.00 0 -ATOM 237 H 1 1 -3.344 4.433 5.323 0.00 0.00 0 -ATOM 238 O 1 1 -5.464 6.642 4.686 0.00 0.00 0 -ATOM 239 H 1 1 -5.327 7.602 4.795 0.00 0.00 0 -ATOM 240 H 1 1 -4.714 6.254 5.114 0.00 0.00 0 -ATOM 241 O 1 1 -1.369 0.999 1.296 0.00 0.00 0 -ATOM 242 H 1 1 -1.400 0.923 0.326 0.00 0.00 0 -ATOM 243 H 1 1 -0.490 1.563 1.382 0.00 0.00 0 -ATOM 244 O 1 1 0.964 2.326 1.891 0.00 0.00 0 -ATOM 245 H 1 1 0.930 2.190 2.840 0.00 0.00 0 -ATOM 246 H 1 1 1.808 1.776 1.752 0.00 0.00 0 -ATOM 247 O 1 1 -1.245 1.366 5.319 0.00 0.00 0 -ATOM 248 H 1 1 -1.801 2.087 5.011 0.00 0.00 0 -ATOM 249 H 1 1 -0.337 1.712 4.973 0.00 0.00 0 -ATOM 250 O 1 1 0.881 2.391 4.518 0.00 0.00 0 -ATOM 251 H 1 1 0.968 3.394 4.587 0.00 0.00 0 -ATOM 252 H 1 1 1.782 2.212 4.913 0.00 0.00 0 -ATOM 253 O 1 1 1.162 5.000 1.207 0.00 0.00 0 -ATOM 254 H 1 1 1.022 4.100 1.552 0.00 0.00 0 -ATOM 255 H 1 1 0.330 5.480 1.469 0.00 0.00 0 -ATOM 256 O 1 1 -1.110 6.671 2.055 0.00 0.00 0 -ATOM 257 H 1 1 -2.035 6.249 1.981 0.00 0.00 0 -ATOM 258 H 1 1 -1.096 6.783 3.016 0.00 0.00 0 -ATOM 259 O 1 1 1.031 5.082 5.164 0.00 0.00 0 -ATOM 260 H 1 1 1.037 5.076 6.167 0.00 0.00 0 -ATOM 261 H 1 1 1.635 5.816 4.996 0.00 0.00 0 -ATOM 262 O 1 1 -1.229 6.859 4.757 0.00 0.00 0 -ATOM 263 H 1 1 -2.079 6.392 5.118 0.00 0.00 0 -ATOM 264 H 1 1 -0.555 6.174 5.112 0.00 0.00 0 -ATOM 265 O 1 1 3.559 1.143 1.499 0.00 0.00 0 -ATOM 266 H 1 1 3.536 1.047 0.477 0.00 0.00 0 -ATOM 267 H 1 1 3.578 0.183 1.717 0.00 0.00 0 -ATOM 268 O 1 1 5.763 2.505 1.832 0.00 0.00 0 -ATOM 269 H 1 1 4.894 2.017 1.685 0.00 0.00 0 -ATOM 270 H 1 1 5.501 3.400 1.450 0.00 0.00 0 -ATOM 271 O 1 1 3.193 1.959 5.377 0.00 0.00 0 -ATOM 272 H 1 1 3.435 1.700 6.325 0.00 0.00 0 -ATOM 273 H 1 1 4.040 2.284 5.017 0.00 0.00 0 -ATOM 274 O 1 1 5.657 2.717 4.680 0.00 0.00 0 -ATOM 275 H 1 1 5.741 2.758 3.720 0.00 0.00 0 -ATOM 276 H 1 1 5.565 3.694 4.818 0.00 0.00 0 -ATOM 277 O 1 1 5.628 4.856 0.990 0.00 0.00 0 -ATOM 278 H 1 1 5.773 4.837 0.069 0.00 0.00 0 -ATOM 279 H 1 1 6.335 5.440 1.352 0.00 0.00 0 -ATOM 280 O 1 1 3.533 6.134 2.007 0.00 0.00 0 -ATOM 281 H 1 1 2.821 5.605 1.601 0.00 0.00 0 -ATOM 282 H 1 1 4.265 5.591 1.645 0.00 0.00 0 -ATOM 283 O 1 1 5.423 5.582 5.270 0.00 0.00 0 -ATOM 284 H 1 1 5.498 5.538 6.265 0.00 0.00 0 -ATOM 285 H 1 1 6.153 6.194 5.076 0.00 0.00 0 -ATOM 286 O 1 1 3.125 6.724 4.648 0.00 0.00 0 -ATOM 287 H 1 1 2.979 6.518 3.672 0.00 0.00 0 -ATOM 288 H 1 1 4.012 6.277 4.732 0.00 0.00 0 -END -TITLE Step: 870 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.189 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.482 -6.776 -5.431 0.00 0.00 0 -ATOM 2 H 1 1 -4.760 -6.164 -5.145 0.00 0.00 0 -ATOM 3 H 1 1 -6.303 -6.373 -4.974 0.00 0.00 0 -ATOM 4 O 1 1 -3.613 -5.030 -4.648 0.00 0.00 0 -ATOM 5 H 1 1 -3.421 -4.978 -3.684 0.00 0.00 0 -ATOM 6 H 1 1 -3.744 -4.071 -4.826 0.00 0.00 0 -ATOM 7 O 1 1 -5.224 -6.438 -1.144 0.00 0.00 0 -ATOM 8 H 1 1 -6.133 -6.153 -1.489 0.00 0.00 0 -ATOM 9 H 1 1 -5.434 -6.553 -0.132 0.00 0.00 0 -ATOM 10 O 1 1 -3.119 -5.122 -1.960 0.00 0.00 0 -ATOM 11 H 1 1 -3.950 -5.618 -1.624 0.00 0.00 0 -ATOM 12 H 1 1 -3.295 -4.205 -1.714 0.00 0.00 0 -ATOM 13 O 1 1 -3.683 -2.461 -5.272 0.00 0.00 0 -ATOM 14 H 1 1 -2.817 -2.064 -5.029 0.00 0.00 0 -ATOM 15 H 1 1 -3.657 -2.301 -6.261 0.00 0.00 0 -ATOM 16 O 1 1 -5.838 -0.971 -4.584 0.00 0.00 0 -ATOM 17 H 1 1 -5.093 -1.531 -4.761 0.00 0.00 0 -ATOM 18 H 1 1 -5.935 -1.034 -3.597 0.00 0.00 0 -ATOM 19 O 1 1 -3.617 -2.421 -1.439 0.00 0.00 0 -ATOM 20 H 1 1 -2.754 -2.047 -1.639 0.00 0.00 0 -ATOM 21 H 1 1 -3.492 -2.374 -0.445 0.00 0.00 0 -ATOM 22 O 1 1 -5.845 -1.122 -1.965 0.00 0.00 0 -ATOM 23 H 1 1 -4.975 -1.637 -1.706 0.00 0.00 0 -ATOM 24 H 1 1 -6.565 -1.745 -1.709 0.00 0.00 0 -ATOM 25 O 1 1 -1.187 -6.526 -5.208 0.00 0.00 0 -ATOM 26 H 1 1 -2.032 -6.106 -5.047 0.00 0.00 0 -ATOM 27 H 1 1 -1.079 -6.207 -6.151 0.00 0.00 0 -ATOM 28 O 1 1 1.261 -5.171 -4.756 0.00 0.00 0 -ATOM 29 H 1 1 0.515 -5.807 -4.722 0.00 0.00 0 -ATOM 30 H 1 1 1.357 -5.180 -3.799 0.00 0.00 0 -ATOM 31 O 1 1 -0.876 -6.501 -1.636 0.00 0.00 0 -ATOM 32 H 1 1 -1.676 -5.909 -1.796 0.00 0.00 0 -ATOM 33 H 1 1 -0.922 -6.546 -0.603 0.00 0.00 0 -ATOM 34 O 1 1 1.410 -5.276 -2.081 0.00 0.00 0 -ATOM 35 H 1 1 0.620 -5.831 -1.876 0.00 0.00 0 -ATOM 36 H 1 1 2.113 -5.799 -1.652 0.00 0.00 0 -ATOM 37 O 1 1 1.035 -2.611 -4.927 0.00 0.00 0 -ATOM 38 H 1 1 1.170 -3.561 -4.844 0.00 0.00 0 -ATOM 39 H 1 1 1.109 -2.576 -5.905 0.00 0.00 0 -ATOM 40 O 1 1 -1.414 -1.321 -4.445 0.00 0.00 0 -ATOM 41 H 1 1 -0.494 -1.740 -4.514 0.00 0.00 0 -ATOM 42 H 1 1 -1.420 -1.429 -3.441 0.00 0.00 0 -ATOM 43 O 1 1 1.382 -2.726 -1.286 0.00 0.00 0 -ATOM 44 H 1 1 1.433 -3.699 -1.592 0.00 0.00 0 -ATOM 45 H 1 1 2.279 -2.443 -1.624 0.00 0.00 0 -ATOM 46 O 1 1 -1.133 -1.509 -1.930 0.00 0.00 0 -ATOM 47 H 1 1 -0.289 -1.924 -1.730 0.00 0.00 0 -ATOM 48 H 1 1 -1.131 -0.572 -1.572 0.00 0.00 0 -ATOM 49 O 1 1 3.769 -6.080 -5.439 0.00 0.00 0 -ATOM 50 H 1 1 2.827 -5.811 -5.203 0.00 0.00 0 -ATOM 51 H 1 1 3.658 -6.162 -6.483 0.00 0.00 0 -ATOM 52 O 1 1 6.073 -5.190 -4.595 0.00 0.00 0 -ATOM 53 H 1 1 5.110 -5.470 -4.820 0.00 0.00 0 -ATOM 54 H 1 1 6.041 -4.385 -5.092 0.00 0.00 0 -ATOM 55 O 1 1 3.466 -6.797 -1.250 0.00 0.00 0 -ATOM 56 H 1 1 3.453 -7.699 -1.609 0.00 0.00 0 -ATOM 57 H 1 1 3.395 -6.972 -0.275 0.00 0.00 0 -ATOM 58 O 1 1 6.090 -5.480 -2.032 0.00 0.00 0 -ATOM 59 H 1 1 6.058 -5.319 -2.995 0.00 0.00 0 -ATOM 60 H 1 1 5.298 -5.941 -1.854 0.00 0.00 0 -ATOM 61 O 1 1 5.689 -2.324 -5.648 0.00 0.00 0 -ATOM 62 H 1 1 6.469 -1.844 -5.329 0.00 0.00 0 -ATOM 63 H 1 1 4.917 -1.879 -5.244 0.00 0.00 0 -ATOM 64 O 1 1 3.311 -1.134 -4.586 0.00 0.00 0 -ATOM 65 H 1 1 2.534 -1.715 -4.690 0.00 0.00 0 -ATOM 66 H 1 1 3.408 -1.308 -3.656 0.00 0.00 0 -ATOM 67 O 1 1 6.147 -2.984 -1.127 0.00 0.00 0 -ATOM 68 H 1 1 6.308 -3.899 -1.486 0.00 0.00 0 -ATOM 69 H 1 1 5.719 -3.134 -0.339 0.00 0.00 0 -ATOM 70 O 1 1 3.453 -1.358 -2.055 0.00 0.00 0 -ATOM 71 H 1 1 4.348 -1.642 -1.712 0.00 0.00 0 -ATOM 72 H 1 1 3.383 -0.459 -1.614 0.00 0.00 0 -ATOM 73 O 1 1 -5.883 1.552 -5.262 0.00 0.00 0 -ATOM 74 H 1 1 -5.906 0.587 -4.965 0.00 0.00 0 -ATOM 75 H 1 1 -5.713 1.382 -6.252 0.00 0.00 0 -ATOM 76 O 1 1 -3.465 2.913 -4.348 0.00 0.00 0 -ATOM 77 H 1 1 -4.134 2.578 -4.905 0.00 0.00 0 -ATOM 78 H 1 1 -2.711 2.327 -4.642 0.00 0.00 0 -ATOM 79 O 1 1 -5.755 1.446 -1.171 0.00 0.00 0 -ATOM 80 H 1 1 -5.841 0.510 -1.505 0.00 0.00 0 -ATOM 81 H 1 1 -6.651 1.861 -1.346 0.00 0.00 0 -ATOM 82 O 1 1 -3.184 2.965 -1.830 0.00 0.00 0 -ATOM 83 H 1 1 -3.360 3.146 -2.780 0.00 0.00 0 -ATOM 84 H 1 1 -3.880 2.364 -1.531 0.00 0.00 0 -ATOM 85 O 1 1 -3.132 5.401 -5.021 0.00 0.00 0 -ATOM 86 H 1 1 -3.216 4.425 -4.833 0.00 0.00 0 -ATOM 87 H 1 1 -4.045 5.742 -4.879 0.00 0.00 0 -ATOM 88 O 1 1 -5.430 6.378 -4.613 0.00 0.00 0 -ATOM 89 H 1 1 -5.502 7.337 -4.858 0.00 0.00 0 -ATOM 90 H 1 1 -5.419 6.516 -3.634 0.00 0.00 0 -ATOM 91 O 1 1 -3.117 5.447 -0.900 0.00 0.00 0 -ATOM 92 H 1 1 -3.088 4.478 -1.213 0.00 0.00 0 -ATOM 93 H 1 1 -2.204 5.699 -1.147 0.00 0.00 0 -ATOM 94 O 1 1 -5.500 6.633 -1.941 0.00 0.00 0 -ATOM 95 H 1 1 -5.306 7.570 -1.694 0.00 0.00 0 -ATOM 96 H 1 1 -4.784 6.200 -1.436 0.00 0.00 0 -ATOM 97 O 1 1 -1.512 1.267 -5.305 0.00 0.00 0 -ATOM 98 H 1 1 -1.496 0.330 -4.955 0.00 0.00 0 -ATOM 99 H 1 1 -1.339 1.113 -6.274 0.00 0.00 0 -ATOM 100 O 1 1 1.042 2.551 -4.767 0.00 0.00 0 -ATOM 101 H 1 1 0.083 2.366 -5.034 0.00 0.00 0 -ATOM 102 H 1 1 1.075 3.527 -5.031 0.00 0.00 0 -ATOM 103 O 1 1 -1.113 1.179 -1.337 0.00 0.00 0 -ATOM 104 H 1 1 -1.796 1.870 -1.553 0.00 0.00 0 -ATOM 105 H 1 1 -0.260 1.638 -1.610 0.00 0.00 0 -ATOM 106 O 1 1 1.354 2.333 -2.258 0.00 0.00 0 -ATOM 107 H 1 1 1.335 2.369 -3.318 0.00 0.00 0 -ATOM 108 H 1 1 1.611 3.235 -2.115 0.00 0.00 0 -ATOM 109 O 1 1 1.186 5.241 -5.395 0.00 0.00 0 -ATOM 110 H 1 1 0.448 5.823 -5.054 0.00 0.00 0 -ATOM 111 H 1 1 1.895 5.690 -4.990 0.00 0.00 0 -ATOM 112 O 1 1 -0.943 6.581 -4.549 0.00 0.00 0 -ATOM 113 H 1 1 -1.054 7.570 -4.670 0.00 0.00 0 -ATOM 114 H 1 1 -1.775 6.151 -4.825 0.00 0.00 0 -ATOM 115 O 1 1 1.425 4.965 -1.437 0.00 0.00 0 -ATOM 116 H 1 1 0.602 5.513 -1.649 0.00 0.00 0 -ATOM 117 H 1 1 1.389 5.054 -0.443 0.00 0.00 0 -ATOM 118 O 1 1 -0.535 6.465 -2.030 0.00 0.00 0 -ATOM 119 H 1 1 -0.651 7.465 -1.948 0.00 0.00 0 -ATOM 120 H 1 1 -0.778 6.414 -2.980 0.00 0.00 0 -ATOM 121 O 1 1 3.555 1.330 -5.228 0.00 0.00 0 -ATOM 122 H 1 1 3.523 0.331 -4.949 0.00 0.00 0 -ATOM 123 H 1 1 2.720 1.617 -4.878 0.00 0.00 0 -ATOM 124 O 1 1 5.611 2.979 -4.717 0.00 0.00 0 -ATOM 125 H 1 1 6.434 2.467 -5.036 0.00 0.00 0 -ATOM 126 H 1 1 4.872 2.433 -5.066 0.00 0.00 0 -ATOM 127 O 1 1 3.471 0.968 -1.080 0.00 0.00 0 -ATOM 128 H 1 1 2.627 1.338 -1.429 0.00 0.00 0 -ATOM 129 H 1 1 4.181 1.543 -1.468 0.00 0.00 0 -ATOM 130 O 1 1 5.530 2.446 -2.111 0.00 0.00 0 -ATOM 131 H 1 1 5.602 2.628 -3.082 0.00 0.00 0 -ATOM 132 H 1 1 5.554 3.455 -1.917 0.00 0.00 0 -ATOM 133 O 1 1 5.674 5.449 -5.350 0.00 0.00 0 -ATOM 134 H 1 1 6.563 5.613 -4.981 0.00 0.00 0 -ATOM 135 H 1 1 5.740 4.456 -5.144 0.00 0.00 0 -ATOM 136 O 1 1 3.495 6.828 -4.440 0.00 0.00 0 -ATOM 137 H 1 1 3.568 7.737 -4.787 0.00 0.00 0 -ATOM 138 H 1 1 4.233 6.339 -4.844 0.00 0.00 0 -ATOM 139 O 1 1 5.789 4.963 -1.713 0.00 0.00 0 -ATOM 140 H 1 1 6.484 5.669 -1.646 0.00 0.00 0 -ATOM 141 H 1 1 5.022 5.533 -1.959 0.00 0.00 0 -ATOM 142 O 1 1 3.551 6.419 -2.044 0.00 0.00 0 -ATOM 143 H 1 1 2.745 5.844 -1.855 0.00 0.00 0 -ATOM 144 H 1 1 3.414 6.533 -3.071 0.00 0.00 0 -ATOM 145 O 1 1 -5.694 -6.735 1.381 0.00 0.00 0 -ATOM 146 H 1 1 -6.584 -6.278 1.492 0.00 0.00 0 -ATOM 147 H 1 1 -5.938 -7.661 1.723 0.00 0.00 0 -ATOM 148 O 1 1 -3.478 -5.086 1.574 0.00 0.00 0 -ATOM 149 H 1 1 -4.159 -5.728 1.540 0.00 0.00 0 -ATOM 150 H 1 1 -2.728 -5.643 1.288 0.00 0.00 0 -ATOM 151 O 1 1 -5.246 -6.462 5.136 0.00 0.00 0 -ATOM 152 H 1 1 -5.383 -6.616 6.110 0.00 0.00 0 -ATOM 153 H 1 1 -6.163 -6.047 4.967 0.00 0.00 0 -ATOM 154 O 1 1 -3.214 -5.025 4.324 0.00 0.00 0 -ATOM 155 H 1 1 -3.407 -4.931 3.387 0.00 0.00 0 -ATOM 156 H 1 1 -4.045 -5.550 4.622 0.00 0.00 0 -ATOM 157 O 1 1 -3.572 -2.267 1.248 0.00 0.00 0 -ATOM 158 H 1 1 -3.432 -3.241 1.389 0.00 0.00 0 -ATOM 159 H 1 1 -2.759 -1.977 1.707 0.00 0.00 0 -ATOM 160 O 1 1 -6.061 -1.527 1.972 0.00 0.00 0 -ATOM 161 H 1 1 -5.215 -1.800 1.642 0.00 0.00 0 -ATOM 162 H 1 1 -5.958 -0.544 1.949 0.00 0.00 0 -ATOM 163 O 1 1 -3.497 -2.386 5.231 0.00 0.00 0 -ATOM 164 H 1 1 -3.240 -3.281 4.841 0.00 0.00 0 -ATOM 165 H 1 1 -2.600 -2.002 5.248 0.00 0.00 0 -ATOM 166 O 1 1 -5.931 -1.307 4.686 0.00 0.00 0 -ATOM 167 H 1 1 -5.825 -1.448 3.723 0.00 0.00 0 -ATOM 168 H 1 1 -5.089 -1.764 4.961 0.00 0.00 0 -ATOM 169 O 1 1 -1.077 -6.428 0.999 0.00 0.00 0 -ATOM 170 H 1 1 -0.218 -6.021 1.279 0.00 0.00 0 -ATOM 171 H 1 1 -1.033 -7.251 1.451 0.00 0.00 0 -ATOM 172 O 1 1 1.280 -5.319 1.753 0.00 0.00 0 -ATOM 173 H 1 1 1.216 -5.357 2.764 0.00 0.00 0 -ATOM 174 H 1 1 2.139 -5.747 1.632 0.00 0.00 0 -ATOM 175 O 1 1 -1.072 -6.264 5.238 0.00 0.00 0 -ATOM 176 H 1 1 -1.914 -5.934 4.826 0.00 0.00 0 -ATOM 177 H 1 1 -1.079 -7.304 5.092 0.00 0.00 0 -ATOM 178 O 1 1 1.109 -5.317 4.302 0.00 0.00 0 -ATOM 179 H 1 1 0.270 -5.656 4.689 0.00 0.00 0 -ATOM 180 H 1 1 1.054 -4.440 4.754 0.00 0.00 0 -ATOM 181 O 1 1 0.870 -2.699 1.246 0.00 0.00 0 -ATOM 182 H 1 1 0.999 -2.832 0.252 0.00 0.00 0 -ATOM 183 H 1 1 0.899 -3.649 1.399 0.00 0.00 0 -ATOM 184 O 1 1 -1.270 -1.434 2.139 0.00 0.00 0 -ATOM 185 H 1 1 -0.589 -1.901 1.658 0.00 0.00 0 -ATOM 186 H 1 1 -1.277 -0.505 1.805 0.00 0.00 0 -ATOM 187 O 1 1 1.051 -2.775 5.503 0.00 0.00 0 -ATOM 188 H 1 1 0.197 -2.314 5.150 0.00 0.00 0 -ATOM 189 H 1 1 1.798 -2.174 5.149 0.00 0.00 0 -ATOM 190 O 1 1 -1.153 -1.394 4.703 0.00 0.00 0 -ATOM 191 H 1 1 -1.406 -1.413 3.741 0.00 0.00 0 -ATOM 192 H 1 1 -1.120 -0.440 4.947 0.00 0.00 0 -ATOM 193 O 1 1 3.357 -6.974 1.335 0.00 0.00 0 -ATOM 194 H 1 1 4.225 -6.561 1.575 0.00 0.00 0 -ATOM 195 H 1 1 3.491 -7.890 1.612 0.00 0.00 0 -ATOM 196 O 1 1 5.604 -5.591 2.099 0.00 0.00 0 -ATOM 197 H 1 1 5.756 -5.480 3.057 0.00 0.00 0 -ATOM 198 H 1 1 5.382 -4.644 1.871 0.00 0.00 0 -ATOM 199 O 1 1 3.393 -6.348 5.114 0.00 0.00 0 -ATOM 200 H 1 1 2.537 -6.027 4.732 0.00 0.00 0 -ATOM 201 H 1 1 3.103 -7.292 4.904 0.00 0.00 0 -ATOM 202 O 1 1 5.857 -5.265 4.809 0.00 0.00 0 -ATOM 203 H 1 1 5.019 -5.722 4.989 0.00 0.00 0 -ATOM 204 H 1 1 5.556 -4.290 4.902 0.00 0.00 0 -ATOM 205 O 1 1 5.148 -3.000 1.407 0.00 0.00 0 -ATOM 206 H 1 1 5.951 -2.515 1.733 0.00 0.00 0 -ATOM 207 H 1 1 4.298 -2.475 1.620 0.00 0.00 0 -ATOM 208 O 1 1 3.084 -1.442 1.974 0.00 0.00 0 -ATOM 209 H 1 1 2.207 -1.788 1.731 0.00 0.00 0 -ATOM 210 H 1 1 2.996 -1.497 2.947 0.00 0.00 0 -ATOM 211 O 1 1 5.287 -2.540 5.067 0.00 0.00 0 -ATOM 212 H 1 1 5.415 -2.425 6.064 0.00 0.00 0 -ATOM 213 H 1 1 6.210 -2.167 4.826 0.00 0.00 0 -ATOM 214 O 1 1 2.956 -1.172 4.593 0.00 0.00 0 -ATOM 215 H 1 1 3.863 -1.527 4.743 0.00 0.00 0 -ATOM 216 H 1 1 3.048 -0.250 4.841 0.00 0.00 0 -ATOM 217 O 1 1 -5.600 1.109 1.461 0.00 0.00 0 -ATOM 218 H 1 1 -5.613 1.231 0.504 0.00 0.00 0 -ATOM 219 H 1 1 -6.372 1.648 1.597 0.00 0.00 0 -ATOM 220 O 1 1 -3.417 2.373 2.212 0.00 0.00 0 -ATOM 221 H 1 1 -4.214 1.809 1.935 0.00 0.00 0 -ATOM 222 H 1 1 -2.681 1.882 1.756 0.00 0.00 0 -ATOM 223 O 1 1 -5.657 1.199 5.307 0.00 0.00 0 -ATOM 224 H 1 1 -5.746 0.297 4.925 0.00 0.00 0 -ATOM 225 H 1 1 -6.592 1.524 5.172 0.00 0.00 0 -ATOM 226 O 1 1 -3.624 2.958 4.908 0.00 0.00 0 -ATOM 227 H 1 1 -3.496 2.701 3.915 0.00 0.00 0 -ATOM 228 H 1 1 -4.478 2.392 5.080 0.00 0.00 0 -ATOM 229 O 1 1 -3.403 5.217 1.784 0.00 0.00 0 -ATOM 230 H 1 1 -3.162 5.095 0.858 0.00 0.00 0 -ATOM 231 H 1 1 -3.476 4.250 1.969 0.00 0.00 0 -ATOM 232 O 1 1 -5.955 6.224 2.069 0.00 0.00 0 -ATOM 233 H 1 1 -5.052 5.891 1.900 0.00 0.00 0 -ATOM 234 H 1 1 -5.772 6.314 3.001 0.00 0.00 0 -ATOM 235 O 1 1 -3.220 5.406 5.582 0.00 0.00 0 -ATOM 236 H 1 1 -3.247 5.276 6.527 0.00 0.00 0 -ATOM 237 H 1 1 -3.370 4.458 5.303 0.00 0.00 0 -ATOM 238 O 1 1 -5.467 6.629 4.667 0.00 0.00 0 -ATOM 239 H 1 1 -5.308 7.670 4.787 0.00 0.00 0 -ATOM 240 H 1 1 -4.673 6.272 5.063 0.00 0.00 0 -ATOM 241 O 1 1 -1.373 1.008 1.290 0.00 0.00 0 -ATOM 242 H 1 1 -1.389 0.944 0.303 0.00 0.00 0 -ATOM 243 H 1 1 -0.497 1.603 1.347 0.00 0.00 0 -ATOM 244 O 1 1 0.978 2.320 1.889 0.00 0.00 0 -ATOM 245 H 1 1 0.931 2.215 2.858 0.00 0.00 0 -ATOM 246 H 1 1 1.749 1.770 1.739 0.00 0.00 0 -ATOM 247 O 1 1 -1.247 1.361 5.320 0.00 0.00 0 -ATOM 248 H 1 1 -1.788 2.134 5.027 0.00 0.00 0 -ATOM 249 H 1 1 -0.312 1.680 4.933 0.00 0.00 0 -ATOM 250 O 1 1 0.878 2.398 4.503 0.00 0.00 0 -ATOM 251 H 1 1 1.005 3.349 4.557 0.00 0.00 0 -ATOM 252 H 1 1 1.791 2.214 4.888 0.00 0.00 0 -ATOM 253 O 1 1 1.161 4.999 1.188 0.00 0.00 0 -ATOM 254 H 1 1 1.056 4.101 1.568 0.00 0.00 0 -ATOM 255 H 1 1 0.343 5.405 1.486 0.00 0.00 0 -ATOM 256 O 1 1 -1.097 6.670 2.048 0.00 0.00 0 -ATOM 257 H 1 1 -2.007 6.320 1.930 0.00 0.00 0 -ATOM 258 H 1 1 -1.078 6.848 2.965 0.00 0.00 0 -ATOM 259 O 1 1 1.011 5.075 5.156 0.00 0.00 0 -ATOM 260 H 1 1 0.998 5.085 6.167 0.00 0.00 0 -ATOM 261 H 1 1 1.632 5.861 5.000 0.00 0.00 0 -ATOM 262 O 1 1 -1.229 6.865 4.756 0.00 0.00 0 -ATOM 263 H 1 1 -2.058 6.468 5.094 0.00 0.00 0 -ATOM 264 H 1 1 -0.633 6.172 5.076 0.00 0.00 0 -ATOM 265 O 1 1 3.552 1.138 1.503 0.00 0.00 0 -ATOM 266 H 1 1 3.481 1.080 0.544 0.00 0.00 0 -ATOM 267 H 1 1 3.540 0.096 1.674 0.00 0.00 0 -ATOM 268 O 1 1 5.763 2.505 1.814 0.00 0.00 0 -ATOM 269 H 1 1 4.889 1.992 1.708 0.00 0.00 0 -ATOM 270 H 1 1 5.476 3.425 1.462 0.00 0.00 0 -ATOM 271 O 1 1 3.182 1.960 5.377 0.00 0.00 0 -ATOM 272 H 1 1 3.404 1.702 6.345 0.00 0.00 0 -ATOM 273 H 1 1 4.112 2.266 5.027 0.00 0.00 0 -ATOM 274 O 1 1 5.649 2.729 4.663 0.00 0.00 0 -ATOM 275 H 1 1 5.789 2.724 3.706 0.00 0.00 0 -ATOM 276 H 1 1 5.584 3.675 4.820 0.00 0.00 0 -ATOM 277 O 1 1 5.626 4.861 0.993 0.00 0.00 0 -ATOM 278 H 1 1 5.778 4.853 0.037 0.00 0.00 0 -ATOM 279 H 1 1 6.365 5.451 1.369 0.00 0.00 0 -ATOM 280 O 1 1 3.527 6.146 2.014 0.00 0.00 0 -ATOM 281 H 1 1 2.706 5.611 1.621 0.00 0.00 0 -ATOM 282 H 1 1 4.298 5.610 1.641 0.00 0.00 0 -ATOM 283 O 1 1 5.418 5.570 5.256 0.00 0.00 0 -ATOM 284 H 1 1 5.526 5.543 6.271 0.00 0.00 0 -ATOM 285 H 1 1 6.149 6.162 5.026 0.00 0.00 0 -ATOM 286 O 1 1 3.116 6.741 4.635 0.00 0.00 0 -ATOM 287 H 1 1 3.077 6.491 3.715 0.00 0.00 0 -ATOM 288 H 1 1 4.044 6.241 4.818 0.00 0.00 0 -END -TITLE Step: 880 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.159 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.494 -6.778 -5.412 0.00 0.00 0 -ATOM 2 H 1 1 -4.757 -6.149 -5.069 0.00 0.00 0 -ATOM 3 H 1 1 -6.223 -6.399 -4.958 0.00 0.00 0 -ATOM 4 O 1 1 -3.619 -5.048 -4.629 0.00 0.00 0 -ATOM 5 H 1 1 -3.344 -5.080 -3.711 0.00 0.00 0 -ATOM 6 H 1 1 -3.727 -4.103 -4.820 0.00 0.00 0 -ATOM 7 O 1 1 -5.227 -6.455 -1.127 0.00 0.00 0 -ATOM 8 H 1 1 -6.079 -6.121 -1.485 0.00 0.00 0 -ATOM 9 H 1 1 -5.424 -6.563 -0.136 0.00 0.00 0 -ATOM 10 O 1 1 -3.104 -5.133 -1.964 0.00 0.00 0 -ATOM 11 H 1 1 -3.999 -5.604 -1.629 0.00 0.00 0 -ATOM 12 H 1 1 -3.380 -4.212 -1.687 0.00 0.00 0 -ATOM 13 O 1 1 -3.686 -2.455 -5.262 0.00 0.00 0 -ATOM 14 H 1 1 -2.827 -2.091 -5.053 0.00 0.00 0 -ATOM 15 H 1 1 -3.639 -2.240 -6.193 0.00 0.00 0 -ATOM 16 O 1 1 -5.832 -0.979 -4.567 0.00 0.00 0 -ATOM 17 H 1 1 -5.061 -1.556 -4.734 0.00 0.00 0 -ATOM 18 H 1 1 -5.966 -1.009 -3.561 0.00 0.00 0 -ATOM 19 O 1 1 -3.616 -2.419 -1.436 0.00 0.00 0 -ATOM 20 H 1 1 -2.696 -2.055 -1.616 0.00 0.00 0 -ATOM 21 H 1 1 -3.480 -2.391 -0.436 0.00 0.00 0 -ATOM 22 O 1 1 -5.842 -1.135 -1.970 0.00 0.00 0 -ATOM 23 H 1 1 -5.022 -1.601 -1.689 0.00 0.00 0 -ATOM 24 H 1 1 -6.544 -1.767 -1.665 0.00 0.00 0 -ATOM 25 O 1 1 -1.174 -6.522 -5.184 0.00 0.00 0 -ATOM 26 H 1 1 -2.055 -6.103 -5.011 0.00 0.00 0 -ATOM 27 H 1 1 -1.094 -6.215 -6.112 0.00 0.00 0 -ATOM 28 O 1 1 1.273 -5.161 -4.750 0.00 0.00 0 -ATOM 29 H 1 1 0.496 -5.823 -4.675 0.00 0.00 0 -ATOM 30 H 1 1 1.374 -5.169 -3.812 0.00 0.00 0 -ATOM 31 O 1 1 -0.864 -6.493 -1.650 0.00 0.00 0 -ATOM 32 H 1 1 -1.679 -5.872 -1.807 0.00 0.00 0 -ATOM 33 H 1 1 -0.927 -6.537 -0.640 0.00 0.00 0 -ATOM 34 O 1 1 1.411 -5.277 -2.080 0.00 0.00 0 -ATOM 35 H 1 1 0.600 -5.794 -1.873 0.00 0.00 0 -ATOM 36 H 1 1 2.071 -5.879 -1.689 0.00 0.00 0 -ATOM 37 O 1 1 1.029 -2.613 -4.913 0.00 0.00 0 -ATOM 38 H 1 1 1.138 -3.594 -4.822 0.00 0.00 0 -ATOM 39 H 1 1 1.137 -2.585 -5.903 0.00 0.00 0 -ATOM 40 O 1 1 -1.410 -1.341 -4.440 0.00 0.00 0 -ATOM 41 H 1 1 -0.507 -1.757 -4.471 0.00 0.00 0 -ATOM 42 H 1 1 -1.467 -1.452 -3.501 0.00 0.00 0 -ATOM 43 O 1 1 1.369 -2.721 -1.279 0.00 0.00 0 -ATOM 44 H 1 1 1.409 -3.711 -1.645 0.00 0.00 0 -ATOM 45 H 1 1 2.225 -2.393 -1.629 0.00 0.00 0 -ATOM 46 O 1 1 -1.143 -1.503 -1.931 0.00 0.00 0 -ATOM 47 H 1 1 -0.302 -1.905 -1.735 0.00 0.00 0 -ATOM 48 H 1 1 -1.062 -0.599 -1.578 0.00 0.00 0 -ATOM 49 O 1 1 3.786 -6.072 -5.417 0.00 0.00 0 -ATOM 50 H 1 1 2.833 -5.780 -5.213 0.00 0.00 0 -ATOM 51 H 1 1 3.687 -6.150 -6.415 0.00 0.00 0 -ATOM 52 O 1 1 6.058 -5.177 -4.587 0.00 0.00 0 -ATOM 53 H 1 1 5.145 -5.481 -4.802 0.00 0.00 0 -ATOM 54 H 1 1 6.088 -4.362 -5.157 0.00 0.00 0 -ATOM 55 O 1 1 3.480 -6.792 -1.251 0.00 0.00 0 -ATOM 56 H 1 1 3.434 -7.762 -1.634 0.00 0.00 0 -ATOM 57 H 1 1 3.405 -6.960 -0.320 0.00 0.00 0 -ATOM 58 O 1 1 6.082 -5.465 -2.032 0.00 0.00 0 -ATOM 59 H 1 1 6.056 -5.341 -3.012 0.00 0.00 0 -ATOM 60 H 1 1 5.281 -6.026 -1.898 0.00 0.00 0 -ATOM 61 O 1 1 5.690 -2.339 -5.625 0.00 0.00 0 -ATOM 62 H 1 1 6.490 -1.848 -5.323 0.00 0.00 0 -ATOM 63 H 1 1 4.835 -1.816 -5.273 0.00 0.00 0 -ATOM 64 O 1 1 3.308 -1.142 -4.588 0.00 0.00 0 -ATOM 65 H 1 1 2.482 -1.627 -4.658 0.00 0.00 0 -ATOM 66 H 1 1 3.367 -1.336 -3.542 0.00 0.00 0 -ATOM 67 O 1 1 6.134 -2.993 -1.137 0.00 0.00 0 -ATOM 68 H 1 1 6.363 -3.927 -1.465 0.00 0.00 0 -ATOM 69 H 1 1 5.714 -3.206 -0.260 0.00 0.00 0 -ATOM 70 O 1 1 3.451 -1.358 -2.045 0.00 0.00 0 -ATOM 71 H 1 1 4.285 -1.645 -1.720 0.00 0.00 0 -ATOM 72 H 1 1 3.409 -0.416 -1.609 0.00 0.00 0 -ATOM 73 O 1 1 -5.871 1.555 -5.249 0.00 0.00 0 -ATOM 74 H 1 1 -5.923 0.578 -4.953 0.00 0.00 0 -ATOM 75 H 1 1 -5.746 1.348 -6.163 0.00 0.00 0 -ATOM 76 O 1 1 -3.473 2.913 -4.344 0.00 0.00 0 -ATOM 77 H 1 1 -4.167 2.511 -4.922 0.00 0.00 0 -ATOM 78 H 1 1 -2.671 2.335 -4.622 0.00 0.00 0 -ATOM 79 O 1 1 -5.733 1.435 -1.173 0.00 0.00 0 -ATOM 80 H 1 1 -5.865 0.477 -1.471 0.00 0.00 0 -ATOM 81 H 1 1 -6.646 1.838 -1.351 0.00 0.00 0 -ATOM 82 O 1 1 -3.185 2.950 -1.827 0.00 0.00 0 -ATOM 83 H 1 1 -3.418 3.085 -2.784 0.00 0.00 0 -ATOM 84 H 1 1 -3.900 2.369 -1.501 0.00 0.00 0 -ATOM 85 O 1 1 -3.121 5.409 -5.014 0.00 0.00 0 -ATOM 86 H 1 1 -3.251 4.478 -4.777 0.00 0.00 0 -ATOM 87 H 1 1 -4.043 5.792 -4.867 0.00 0.00 0 -ATOM 88 O 1 1 -5.421 6.393 -4.585 0.00 0.00 0 -ATOM 89 H 1 1 -5.440 7.364 -4.874 0.00 0.00 0 -ATOM 90 H 1 1 -5.389 6.457 -3.550 0.00 0.00 0 -ATOM 91 O 1 1 -3.121 5.451 -0.901 0.00 0.00 0 -ATOM 92 H 1 1 -3.112 4.508 -1.200 0.00 0.00 0 -ATOM 93 H 1 1 -2.252 5.717 -1.128 0.00 0.00 0 -ATOM 94 O 1 1 -5.507 6.630 -1.930 0.00 0.00 0 -ATOM 95 H 1 1 -5.308 7.561 -1.717 0.00 0.00 0 -ATOM 96 H 1 1 -4.818 6.181 -1.412 0.00 0.00 0 -ATOM 97 O 1 1 -1.509 1.263 -5.293 0.00 0.00 0 -ATOM 98 H 1 1 -1.546 0.336 -4.941 0.00 0.00 0 -ATOM 99 H 1 1 -1.320 1.131 -6.267 0.00 0.00 0 -ATOM 100 O 1 1 1.056 2.559 -4.740 0.00 0.00 0 -ATOM 101 H 1 1 0.129 2.367 -5.037 0.00 0.00 0 -ATOM 102 H 1 1 1.077 3.467 -5.029 0.00 0.00 0 -ATOM 103 O 1 1 -1.119 1.180 -1.320 0.00 0.00 0 -ATOM 104 H 1 1 -1.761 1.836 -1.586 0.00 0.00 0 -ATOM 105 H 1 1 -0.275 1.667 -1.633 0.00 0.00 0 -ATOM 106 O 1 1 1.353 2.341 -2.263 0.00 0.00 0 -ATOM 107 H 1 1 1.333 2.386 -3.327 0.00 0.00 0 -ATOM 108 H 1 1 1.652 3.249 -2.127 0.00 0.00 0 -ATOM 109 O 1 1 1.183 5.245 -5.393 0.00 0.00 0 -ATOM 110 H 1 1 0.392 5.804 -4.982 0.00 0.00 0 -ATOM 111 H 1 1 1.907 5.704 -4.977 0.00 0.00 0 -ATOM 112 O 1 1 -0.936 6.583 -4.552 0.00 0.00 0 -ATOM 113 H 1 1 -1.033 7.509 -4.725 0.00 0.00 0 -ATOM 114 H 1 1 -1.788 6.115 -4.767 0.00 0.00 0 -ATOM 115 O 1 1 1.432 4.972 -1.436 0.00 0.00 0 -ATOM 116 H 1 1 0.665 5.541 -1.669 0.00 0.00 0 -ATOM 117 H 1 1 1.324 5.032 -0.430 0.00 0.00 0 -ATOM 118 O 1 1 -0.543 6.476 -2.014 0.00 0.00 0 -ATOM 119 H 1 1 -0.681 7.508 -1.955 0.00 0.00 0 -ATOM 120 H 1 1 -0.836 6.399 -2.991 0.00 0.00 0 -ATOM 121 O 1 1 3.559 1.336 -5.218 0.00 0.00 0 -ATOM 122 H 1 1 3.499 0.369 -4.934 0.00 0.00 0 -ATOM 123 H 1 1 2.656 1.601 -4.926 0.00 0.00 0 -ATOM 124 O 1 1 5.608 2.969 -4.717 0.00 0.00 0 -ATOM 125 H 1 1 6.418 2.465 -5.029 0.00 0.00 0 -ATOM 126 H 1 1 4.867 2.427 -5.120 0.00 0.00 0 -ATOM 127 O 1 1 3.481 0.965 -1.094 0.00 0.00 0 -ATOM 128 H 1 1 2.645 1.337 -1.456 0.00 0.00 0 -ATOM 129 H 1 1 4.160 1.579 -1.468 0.00 0.00 0 -ATOM 130 O 1 1 5.540 2.444 -2.104 0.00 0.00 0 -ATOM 131 H 1 1 5.579 2.662 -3.131 0.00 0.00 0 -ATOM 132 H 1 1 5.568 3.458 -1.922 0.00 0.00 0 -ATOM 133 O 1 1 5.676 5.455 -5.345 0.00 0.00 0 -ATOM 134 H 1 1 6.619 5.612 -4.960 0.00 0.00 0 -ATOM 135 H 1 1 5.733 4.528 -5.100 0.00 0.00 0 -ATOM 136 O 1 1 3.498 6.827 -4.435 0.00 0.00 0 -ATOM 137 H 1 1 3.540 7.711 -4.803 0.00 0.00 0 -ATOM 138 H 1 1 4.201 6.344 -4.840 0.00 0.00 0 -ATOM 139 O 1 1 5.787 4.959 -1.720 0.00 0.00 0 -ATOM 140 H 1 1 6.430 5.658 -1.593 0.00 0.00 0 -ATOM 141 H 1 1 5.022 5.490 -1.984 0.00 0.00 0 -ATOM 142 O 1 1 3.550 6.424 -2.017 0.00 0.00 0 -ATOM 143 H 1 1 2.796 5.820 -1.914 0.00 0.00 0 -ATOM 144 H 1 1 3.448 6.561 -3.011 0.00 0.00 0 -ATOM 145 O 1 1 -5.703 -6.731 1.395 0.00 0.00 0 -ATOM 146 H 1 1 -6.571 -6.247 1.517 0.00 0.00 0 -ATOM 147 H 1 1 -5.897 -7.622 1.752 0.00 0.00 0 -ATOM 148 O 1 1 -3.480 -5.092 1.580 0.00 0.00 0 -ATOM 149 H 1 1 -4.206 -5.736 1.532 0.00 0.00 0 -ATOM 150 H 1 1 -2.740 -5.650 1.235 0.00 0.00 0 -ATOM 151 O 1 1 -5.246 -6.456 5.125 0.00 0.00 0 -ATOM 152 H 1 1 -5.338 -6.566 6.072 0.00 0.00 0 -ATOM 153 H 1 1 -6.142 -6.005 5.020 0.00 0.00 0 -ATOM 154 O 1 1 -3.225 -5.031 4.320 0.00 0.00 0 -ATOM 155 H 1 1 -3.372 -4.913 3.343 0.00 0.00 0 -ATOM 156 H 1 1 -4.041 -5.640 4.611 0.00 0.00 0 -ATOM 157 O 1 1 -3.586 -2.280 1.256 0.00 0.00 0 -ATOM 158 H 1 1 -3.379 -3.232 1.372 0.00 0.00 0 -ATOM 159 H 1 1 -2.754 -2.007 1.619 0.00 0.00 0 -ATOM 160 O 1 1 -6.077 -1.530 1.997 0.00 0.00 0 -ATOM 161 H 1 1 -5.191 -1.806 1.615 0.00 0.00 0 -ATOM 162 H 1 1 -5.923 -0.531 2.001 0.00 0.00 0 -ATOM 163 O 1 1 -3.514 -2.403 5.211 0.00 0.00 0 -ATOM 164 H 1 1 -3.263 -3.260 4.896 0.00 0.00 0 -ATOM 165 H 1 1 -2.578 -2.030 5.269 0.00 0.00 0 -ATOM 166 O 1 1 -5.930 -1.292 4.670 0.00 0.00 0 -ATOM 167 H 1 1 -5.811 -1.484 3.697 0.00 0.00 0 -ATOM 168 H 1 1 -5.132 -1.760 4.929 0.00 0.00 0 -ATOM 169 O 1 1 -1.063 -6.414 0.976 0.00 0.00 0 -ATOM 170 H 1 1 -0.185 -6.030 1.256 0.00 0.00 0 -ATOM 171 H 1 1 -1.005 -7.279 1.426 0.00 0.00 0 -ATOM 172 O 1 1 1.284 -5.321 1.758 0.00 0.00 0 -ATOM 173 H 1 1 1.239 -5.313 2.761 0.00 0.00 0 -ATOM 174 H 1 1 2.110 -5.737 1.597 0.00 0.00 0 -ATOM 175 O 1 1 -1.066 -6.253 5.231 0.00 0.00 0 -ATOM 176 H 1 1 -1.953 -6.012 4.809 0.00 0.00 0 -ATOM 177 H 1 1 -1.081 -7.277 5.028 0.00 0.00 0 -ATOM 178 O 1 1 1.111 -5.321 4.280 0.00 0.00 0 -ATOM 179 H 1 1 0.274 -5.723 4.665 0.00 0.00 0 -ATOM 180 H 1 1 1.133 -4.458 4.748 0.00 0.00 0 -ATOM 181 O 1 1 0.868 -2.708 1.238 0.00 0.00 0 -ATOM 182 H 1 1 1.044 -2.792 0.293 0.00 0.00 0 -ATOM 183 H 1 1 0.824 -3.688 1.408 0.00 0.00 0 -ATOM 184 O 1 1 -1.262 -1.435 2.133 0.00 0.00 0 -ATOM 185 H 1 1 -0.538 -1.876 1.578 0.00 0.00 0 -ATOM 186 H 1 1 -1.219 -0.487 1.838 0.00 0.00 0 -ATOM 187 O 1 1 1.058 -2.768 5.489 0.00 0.00 0 -ATOM 188 H 1 1 0.239 -2.285 5.162 0.00 0.00 0 -ATOM 189 H 1 1 1.768 -2.184 5.112 0.00 0.00 0 -ATOM 190 O 1 1 -1.149 -1.383 4.700 0.00 0.00 0 -ATOM 191 H 1 1 -1.410 -1.397 3.734 0.00 0.00 0 -ATOM 192 H 1 1 -1.081 -0.439 4.895 0.00 0.00 0 -ATOM 193 O 1 1 3.359 -6.974 1.334 0.00 0.00 0 -ATOM 194 H 1 1 4.173 -6.560 1.507 0.00 0.00 0 -ATOM 195 H 1 1 3.457 -7.897 1.640 0.00 0.00 0 -ATOM 196 O 1 1 5.606 -5.592 2.091 0.00 0.00 0 -ATOM 197 H 1 1 5.729 -5.431 3.076 0.00 0.00 0 -ATOM 198 H 1 1 5.398 -4.635 1.897 0.00 0.00 0 -ATOM 199 O 1 1 3.384 -6.356 5.102 0.00 0.00 0 -ATOM 200 H 1 1 2.579 -6.044 4.679 0.00 0.00 0 -ATOM 201 H 1 1 3.153 -7.284 4.920 0.00 0.00 0 -ATOM 202 O 1 1 5.873 -5.260 4.790 0.00 0.00 0 -ATOM 203 H 1 1 5.084 -5.723 5.006 0.00 0.00 0 -ATOM 204 H 1 1 5.556 -4.301 4.860 0.00 0.00 0 -ATOM 205 O 1 1 5.151 -3.000 1.407 0.00 0.00 0 -ATOM 206 H 1 1 5.928 -2.583 1.758 0.00 0.00 0 -ATOM 207 H 1 1 4.389 -2.486 1.700 0.00 0.00 0 -ATOM 208 O 1 1 3.084 -1.445 1.977 0.00 0.00 0 -ATOM 209 H 1 1 2.162 -1.783 1.761 0.00 0.00 0 -ATOM 210 H 1 1 2.943 -1.470 2.932 0.00 0.00 0 -ATOM 211 O 1 1 5.290 -2.538 5.047 0.00 0.00 0 -ATOM 212 H 1 1 5.425 -2.477 6.060 0.00 0.00 0 -ATOM 213 H 1 1 6.186 -2.188 4.778 0.00 0.00 0 -ATOM 214 O 1 1 2.963 -1.181 4.578 0.00 0.00 0 -ATOM 215 H 1 1 3.914 -1.528 4.729 0.00 0.00 0 -ATOM 216 H 1 1 3.042 -0.247 4.847 0.00 0.00 0 -ATOM 217 O 1 1 -5.607 1.118 1.453 0.00 0.00 0 -ATOM 218 H 1 1 -5.574 1.225 0.504 0.00 0.00 0 -ATOM 219 H 1 1 -6.396 1.621 1.591 0.00 0.00 0 -ATOM 220 O 1 1 -3.420 2.370 2.214 0.00 0.00 0 -ATOM 221 H 1 1 -4.205 1.825 1.946 0.00 0.00 0 -ATOM 222 H 1 1 -2.694 1.910 1.753 0.00 0.00 0 -ATOM 223 O 1 1 -5.666 1.212 5.295 0.00 0.00 0 -ATOM 224 H 1 1 -5.756 0.311 4.957 0.00 0.00 0 -ATOM 225 H 1 1 -6.590 1.549 5.144 0.00 0.00 0 -ATOM 226 O 1 1 -3.625 2.952 4.907 0.00 0.00 0 -ATOM 227 H 1 1 -3.530 2.659 3.978 0.00 0.00 0 -ATOM 228 H 1 1 -4.461 2.352 5.059 0.00 0.00 0 -ATOM 229 O 1 1 -3.416 5.213 1.773 0.00 0.00 0 -ATOM 230 H 1 1 -3.147 5.129 0.809 0.00 0.00 0 -ATOM 231 H 1 1 -3.455 4.277 1.923 0.00 0.00 0 -ATOM 232 O 1 1 -5.952 6.227 2.059 0.00 0.00 0 -ATOM 233 H 1 1 -5.050 5.951 1.853 0.00 0.00 0 -ATOM 234 H 1 1 -5.771 6.267 3.018 0.00 0.00 0 -ATOM 235 O 1 1 -3.232 5.396 5.574 0.00 0.00 0 -ATOM 236 H 1 1 -3.268 5.225 6.493 0.00 0.00 0 -ATOM 237 H 1 1 -3.404 4.476 5.277 0.00 0.00 0 -ATOM 238 O 1 1 -5.474 6.624 4.648 0.00 0.00 0 -ATOM 239 H 1 1 -5.302 7.624 4.776 0.00 0.00 0 -ATOM 240 H 1 1 -4.595 6.263 5.033 0.00 0.00 0 -ATOM 241 O 1 1 -1.366 1.021 1.281 0.00 0.00 0 -ATOM 242 H 1 1 -1.376 0.966 0.281 0.00 0.00 0 -ATOM 243 H 1 1 -0.605 1.584 1.338 0.00 0.00 0 -ATOM 244 O 1 1 0.988 2.314 1.885 0.00 0.00 0 -ATOM 245 H 1 1 0.938 2.238 2.906 0.00 0.00 0 -ATOM 246 H 1 1 1.735 1.773 1.723 0.00 0.00 0 -ATOM 247 O 1 1 -1.247 1.357 5.316 0.00 0.00 0 -ATOM 248 H 1 1 -1.771 2.140 5.067 0.00 0.00 0 -ATOM 249 H 1 1 -0.351 1.656 4.918 0.00 0.00 0 -ATOM 250 O 1 1 0.880 2.405 4.486 0.00 0.00 0 -ATOM 251 H 1 1 1.041 3.369 4.548 0.00 0.00 0 -ATOM 252 H 1 1 1.822 2.198 4.875 0.00 0.00 0 -ATOM 253 O 1 1 1.161 4.997 1.169 0.00 0.00 0 -ATOM 254 H 1 1 1.094 4.096 1.567 0.00 0.00 0 -ATOM 255 H 1 1 0.344 5.362 1.518 0.00 0.00 0 -ATOM 256 O 1 1 -1.082 6.669 2.035 0.00 0.00 0 -ATOM 257 H 1 1 -1.970 6.388 1.888 0.00 0.00 0 -ATOM 258 H 1 1 -1.078 6.903 3.006 0.00 0.00 0 -ATOM 259 O 1 1 0.990 5.072 5.150 0.00 0.00 0 -ATOM 260 H 1 1 0.988 5.085 6.117 0.00 0.00 0 -ATOM 261 H 1 1 1.606 5.832 5.016 0.00 0.00 0 -ATOM 262 O 1 1 -1.227 6.873 4.756 0.00 0.00 0 -ATOM 263 H 1 1 -2.070 6.512 5.074 0.00 0.00 0 -ATOM 264 H 1 1 -0.696 6.174 5.027 0.00 0.00 0 -ATOM 265 O 1 1 3.544 1.126 1.510 0.00 0.00 0 -ATOM 266 H 1 1 3.429 1.108 0.553 0.00 0.00 0 -ATOM 267 H 1 1 3.484 0.111 1.621 0.00 0.00 0 -ATOM 268 O 1 1 5.759 2.500 1.799 0.00 0.00 0 -ATOM 269 H 1 1 4.923 1.988 1.736 0.00 0.00 0 -ATOM 270 H 1 1 5.505 3.415 1.481 0.00 0.00 0 -ATOM 271 O 1 1 3.180 1.962 5.379 0.00 0.00 0 -ATOM 272 H 1 1 3.363 1.734 6.303 0.00 0.00 0 -ATOM 273 H 1 1 4.109 2.216 5.091 0.00 0.00 0 -ATOM 274 O 1 1 5.639 2.743 4.645 0.00 0.00 0 -ATOM 275 H 1 1 5.833 2.696 3.673 0.00 0.00 0 -ATOM 276 H 1 1 5.617 3.688 4.819 0.00 0.00 0 -ATOM 277 O 1 1 5.623 4.871 0.995 0.00 0.00 0 -ATOM 278 H 1 1 5.789 4.881 -0.020 0.00 0.00 0 -ATOM 279 H 1 1 6.392 5.439 1.368 0.00 0.00 0 -ATOM 280 O 1 1 3.519 6.152 2.017 0.00 0.00 0 -ATOM 281 H 1 1 2.679 5.691 1.683 0.00 0.00 0 -ATOM 282 H 1 1 4.293 5.654 1.651 0.00 0.00 0 -ATOM 283 O 1 1 5.413 5.560 5.243 0.00 0.00 0 -ATOM 284 H 1 1 5.547 5.549 6.231 0.00 0.00 0 -ATOM 285 H 1 1 6.165 6.105 4.988 0.00 0.00 0 -ATOM 286 O 1 1 3.112 6.755 4.625 0.00 0.00 0 -ATOM 287 H 1 1 3.197 6.458 3.704 0.00 0.00 0 -ATOM 288 H 1 1 3.966 6.259 4.892 0.00 0.00 0 -END -TITLE Step: 890 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.130 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.498 -6.781 -5.393 0.00 0.00 0 -ATOM 2 H 1 1 -4.781 -6.157 -5.025 0.00 0.00 0 -ATOM 3 H 1 1 -6.220 -6.367 -4.918 0.00 0.00 0 -ATOM 4 O 1 1 -3.625 -5.071 -4.613 0.00 0.00 0 -ATOM 5 H 1 1 -3.266 -5.151 -3.696 0.00 0.00 0 -ATOM 6 H 1 1 -3.695 -4.093 -4.819 0.00 0.00 0 -ATOM 7 O 1 1 -5.228 -6.470 -1.110 0.00 0.00 0 -ATOM 8 H 1 1 -6.052 -6.071 -1.461 0.00 0.00 0 -ATOM 9 H 1 1 -5.422 -6.553 -0.165 0.00 0.00 0 -ATOM 10 O 1 1 -3.098 -5.142 -1.966 0.00 0.00 0 -ATOM 11 H 1 1 -3.955 -5.576 -1.650 0.00 0.00 0 -ATOM 12 H 1 1 -3.440 -4.249 -1.685 0.00 0.00 0 -ATOM 13 O 1 1 -3.691 -2.450 -5.250 0.00 0.00 0 -ATOM 14 H 1 1 -2.786 -2.082 -5.029 0.00 0.00 0 -ATOM 15 H 1 1 -3.638 -2.198 -6.176 0.00 0.00 0 -ATOM 16 O 1 1 -5.828 -0.986 -4.551 0.00 0.00 0 -ATOM 17 H 1 1 -5.010 -1.600 -4.689 0.00 0.00 0 -ATOM 18 H 1 1 -5.957 -1.000 -3.553 0.00 0.00 0 -ATOM 19 O 1 1 -3.610 -2.417 -1.425 0.00 0.00 0 -ATOM 20 H 1 1 -2.683 -2.082 -1.618 0.00 0.00 0 -ATOM 21 H 1 1 -3.519 -2.404 -0.467 0.00 0.00 0 -ATOM 22 O 1 1 -5.843 -1.144 -1.974 0.00 0.00 0 -ATOM 23 H 1 1 -5.058 -1.597 -1.666 0.00 0.00 0 -ATOM 24 H 1 1 -6.510 -1.820 -1.598 0.00 0.00 0 -ATOM 25 O 1 1 -1.163 -6.517 -5.162 0.00 0.00 0 -ATOM 26 H 1 1 -2.041 -6.116 -4.979 0.00 0.00 0 -ATOM 27 H 1 1 -1.110 -6.251 -6.082 0.00 0.00 0 -ATOM 28 O 1 1 1.280 -5.163 -4.745 0.00 0.00 0 -ATOM 29 H 1 1 0.525 -5.778 -4.673 0.00 0.00 0 -ATOM 30 H 1 1 1.418 -5.144 -3.724 0.00 0.00 0 -ATOM 31 O 1 1 -0.853 -6.484 -1.662 0.00 0.00 0 -ATOM 32 H 1 1 -1.641 -5.888 -1.805 0.00 0.00 0 -ATOM 33 H 1 1 -0.940 -6.517 -0.710 0.00 0.00 0 -ATOM 34 O 1 1 1.411 -5.274 -2.081 0.00 0.00 0 -ATOM 35 H 1 1 0.562 -5.757 -1.879 0.00 0.00 0 -ATOM 36 H 1 1 2.063 -5.950 -1.721 0.00 0.00 0 -ATOM 37 O 1 1 1.022 -2.610 -4.906 0.00 0.00 0 -ATOM 38 H 1 1 1.105 -3.638 -4.813 0.00 0.00 0 -ATOM 39 H 1 1 1.145 -2.616 -5.880 0.00 0.00 0 -ATOM 40 O 1 1 -1.404 -1.359 -4.443 0.00 0.00 0 -ATOM 41 H 1 1 -0.539 -1.766 -4.462 0.00 0.00 0 -ATOM 42 H 1 1 -1.511 -1.471 -3.476 0.00 0.00 0 -ATOM 43 O 1 1 1.352 -2.722 -1.274 0.00 0.00 0 -ATOM 44 H 1 1 1.384 -3.636 -1.670 0.00 0.00 0 -ATOM 45 H 1 1 2.160 -2.318 -1.633 0.00 0.00 0 -ATOM 46 O 1 1 -1.156 -1.497 -1.932 0.00 0.00 0 -ATOM 47 H 1 1 -0.261 -1.896 -1.728 0.00 0.00 0 -ATOM 48 H 1 1 -0.988 -0.614 -1.592 0.00 0.00 0 -ATOM 49 O 1 1 3.797 -6.067 -5.400 0.00 0.00 0 -ATOM 50 H 1 1 2.902 -5.748 -5.243 0.00 0.00 0 -ATOM 51 H 1 1 3.724 -6.134 -6.331 0.00 0.00 0 -ATOM 52 O 1 1 6.044 -5.164 -4.580 0.00 0.00 0 -ATOM 53 H 1 1 5.155 -5.504 -4.811 0.00 0.00 0 -ATOM 54 H 1 1 6.117 -4.370 -5.174 0.00 0.00 0 -ATOM 55 O 1 1 3.492 -6.789 -1.260 0.00 0.00 0 -ATOM 56 H 1 1 3.442 -7.775 -1.606 0.00 0.00 0 -ATOM 57 H 1 1 3.408 -6.961 -0.287 0.00 0.00 0 -ATOM 58 O 1 1 6.074 -5.453 -2.029 0.00 0.00 0 -ATOM 59 H 1 1 6.050 -5.356 -3.048 0.00 0.00 0 -ATOM 60 H 1 1 5.277 -6.079 -1.937 0.00 0.00 0 -ATOM 61 O 1 1 5.681 -2.349 -5.603 0.00 0.00 0 -ATOM 62 H 1 1 6.488 -1.827 -5.284 0.00 0.00 0 -ATOM 63 H 1 1 4.875 -1.803 -5.310 0.00 0.00 0 -ATOM 64 O 1 1 3.309 -1.155 -4.587 0.00 0.00 0 -ATOM 65 H 1 1 2.392 -1.566 -4.639 0.00 0.00 0 -ATOM 66 H 1 1 3.328 -1.325 -3.507 0.00 0.00 0 -ATOM 67 O 1 1 6.126 -3.008 -1.147 0.00 0.00 0 -ATOM 68 H 1 1 6.358 -3.908 -1.414 0.00 0.00 0 -ATOM 69 H 1 1 5.722 -3.260 -0.197 0.00 0.00 0 -ATOM 70 O 1 1 3.450 -1.357 -2.038 0.00 0.00 0 -ATOM 71 H 1 1 4.271 -1.660 -1.701 0.00 0.00 0 -ATOM 72 H 1 1 3.450 -0.413 -1.613 0.00 0.00 0 -ATOM 73 O 1 1 -5.862 1.555 -5.233 0.00 0.00 0 -ATOM 74 H 1 1 -5.925 0.611 -4.935 0.00 0.00 0 -ATOM 75 H 1 1 -5.748 1.303 -6.153 0.00 0.00 0 -ATOM 76 O 1 1 -3.478 2.912 -4.348 0.00 0.00 0 -ATOM 77 H 1 1 -4.194 2.435 -4.889 0.00 0.00 0 -ATOM 78 H 1 1 -2.693 2.359 -4.590 0.00 0.00 0 -ATOM 79 O 1 1 -5.715 1.424 -1.173 0.00 0.00 0 -ATOM 80 H 1 1 -5.883 0.494 -1.452 0.00 0.00 0 -ATOM 81 H 1 1 -6.597 1.794 -1.382 0.00 0.00 0 -ATOM 82 O 1 1 -3.184 2.936 -1.817 0.00 0.00 0 -ATOM 83 H 1 1 -3.477 2.983 -2.804 0.00 0.00 0 -ATOM 84 H 1 1 -3.930 2.384 -1.511 0.00 0.00 0 -ATOM 85 O 1 1 -3.110 5.418 -5.010 0.00 0.00 0 -ATOM 86 H 1 1 -3.295 4.491 -4.693 0.00 0.00 0 -ATOM 87 H 1 1 -4.042 5.824 -4.854 0.00 0.00 0 -ATOM 88 O 1 1 -5.413 6.407 -4.553 0.00 0.00 0 -ATOM 89 H 1 1 -5.384 7.360 -4.889 0.00 0.00 0 -ATOM 90 H 1 1 -5.378 6.414 -3.537 0.00 0.00 0 -ATOM 91 O 1 1 -3.128 5.453 -0.898 0.00 0.00 0 -ATOM 92 H 1 1 -3.129 4.534 -1.215 0.00 0.00 0 -ATOM 93 H 1 1 -2.241 5.755 -1.142 0.00 0.00 0 -ATOM 94 O 1 1 -5.514 6.628 -1.921 0.00 0.00 0 -ATOM 95 H 1 1 -5.300 7.557 -1.716 0.00 0.00 0 -ATOM 96 H 1 1 -4.835 6.170 -1.393 0.00 0.00 0 -ATOM 97 O 1 1 -1.505 1.257 -5.276 0.00 0.00 0 -ATOM 98 H 1 1 -1.582 0.354 -4.945 0.00 0.00 0 -ATOM 99 H 1 1 -1.325 1.152 -6.254 0.00 0.00 0 -ATOM 100 O 1 1 1.068 2.565 -4.716 0.00 0.00 0 -ATOM 101 H 1 1 0.213 2.344 -5.028 0.00 0.00 0 -ATOM 102 H 1 1 1.095 3.463 -5.053 0.00 0.00 0 -ATOM 103 O 1 1 -1.117 1.181 -1.303 0.00 0.00 0 -ATOM 104 H 1 1 -1.771 1.830 -1.634 0.00 0.00 0 -ATOM 105 H 1 1 -0.351 1.656 -1.637 0.00 0.00 0 -ATOM 106 O 1 1 1.353 2.348 -2.270 0.00 0.00 0 -ATOM 107 H 1 1 1.301 2.399 -3.251 0.00 0.00 0 -ATOM 108 H 1 1 1.665 3.293 -2.111 0.00 0.00 0 -ATOM 109 O 1 1 1.170 5.249 -5.389 0.00 0.00 0 -ATOM 110 H 1 1 0.391 5.734 -4.962 0.00 0.00 0 -ATOM 111 H 1 1 1.957 5.737 -4.955 0.00 0.00 0 -ATOM 112 O 1 1 -0.921 6.578 -4.551 0.00 0.00 0 -ATOM 113 H 1 1 -1.059 7.529 -4.823 0.00 0.00 0 -ATOM 114 H 1 1 -1.845 6.110 -4.733 0.00 0.00 0 -ATOM 115 O 1 1 1.441 4.977 -1.436 0.00 0.00 0 -ATOM 116 H 1 1 0.698 5.591 -1.696 0.00 0.00 0 -ATOM 117 H 1 1 1.262 4.992 -0.459 0.00 0.00 0 -ATOM 118 O 1 1 -0.556 6.495 -1.999 0.00 0.00 0 -ATOM 119 H 1 1 -0.705 7.460 -1.949 0.00 0.00 0 -ATOM 120 H 1 1 -0.835 6.394 -2.961 0.00 0.00 0 -ATOM 121 O 1 1 3.558 1.340 -5.210 0.00 0.00 0 -ATOM 122 H 1 1 3.493 0.420 -4.939 0.00 0.00 0 -ATOM 123 H 1 1 2.613 1.597 -4.985 0.00 0.00 0 -ATOM 124 O 1 1 5.607 2.959 -4.716 0.00 0.00 0 -ATOM 125 H 1 1 6.408 2.446 -4.996 0.00 0.00 0 -ATOM 126 H 1 1 4.888 2.419 -5.134 0.00 0.00 0 -ATOM 127 O 1 1 3.491 0.964 -1.108 0.00 0.00 0 -ATOM 128 H 1 1 2.678 1.357 -1.500 0.00 0.00 0 -ATOM 129 H 1 1 4.150 1.617 -1.477 0.00 0.00 0 -ATOM 130 O 1 1 5.546 2.448 -2.102 0.00 0.00 0 -ATOM 131 H 1 1 5.559 2.651 -3.092 0.00 0.00 0 -ATOM 132 H 1 1 5.593 3.418 -1.913 0.00 0.00 0 -ATOM 133 O 1 1 5.683 5.467 -5.337 0.00 0.00 0 -ATOM 134 H 1 1 6.608 5.639 -4.984 0.00 0.00 0 -ATOM 135 H 1 1 5.680 4.529 -5.044 0.00 0.00 0 -ATOM 136 O 1 1 3.494 6.824 -4.430 0.00 0.00 0 -ATOM 137 H 1 1 3.548 7.695 -4.844 0.00 0.00 0 -ATOM 138 H 1 1 4.243 6.324 -4.889 0.00 0.00 0 -ATOM 139 O 1 1 5.784 4.955 -1.725 0.00 0.00 0 -ATOM 140 H 1 1 6.423 5.656 -1.579 0.00 0.00 0 -ATOM 141 H 1 1 4.993 5.475 -2.001 0.00 0.00 0 -ATOM 142 O 1 1 3.550 6.429 -1.988 0.00 0.00 0 -ATOM 143 H 1 1 2.822 5.788 -1.940 0.00 0.00 0 -ATOM 144 H 1 1 3.493 6.602 -2.963 0.00 0.00 0 -ATOM 145 O 1 1 -5.709 -6.726 1.405 0.00 0.00 0 -ATOM 146 H 1 1 -6.551 -6.242 1.578 0.00 0.00 0 -ATOM 147 H 1 1 -5.860 -7.582 1.770 0.00 0.00 0 -ATOM 148 O 1 1 -3.483 -5.099 1.589 0.00 0.00 0 -ATOM 149 H 1 1 -4.274 -5.743 1.519 0.00 0.00 0 -ATOM 150 H 1 1 -2.764 -5.624 1.199 0.00 0.00 0 -ATOM 151 O 1 1 -5.247 -6.445 5.113 0.00 0.00 0 -ATOM 152 H 1 1 -5.287 -6.538 6.103 0.00 0.00 0 -ATOM 153 H 1 1 -6.093 -5.978 5.064 0.00 0.00 0 -ATOM 154 O 1 1 -3.241 -5.037 4.316 0.00 0.00 0 -ATOM 155 H 1 1 -3.330 -4.922 3.336 0.00 0.00 0 -ATOM 156 H 1 1 -3.975 -5.668 4.573 0.00 0.00 0 -ATOM 157 O 1 1 -3.600 -2.295 1.263 0.00 0.00 0 -ATOM 158 H 1 1 -3.370 -3.226 1.363 0.00 0.00 0 -ATOM 159 H 1 1 -2.694 -1.976 1.574 0.00 0.00 0 -ATOM 160 O 1 1 -6.092 -1.531 2.026 0.00 0.00 0 -ATOM 161 H 1 1 -5.197 -1.808 1.596 0.00 0.00 0 -ATOM 162 H 1 1 -5.906 -0.564 2.002 0.00 0.00 0 -ATOM 163 O 1 1 -3.528 -2.417 5.196 0.00 0.00 0 -ATOM 164 H 1 1 -3.284 -3.306 4.934 0.00 0.00 0 -ATOM 165 H 1 1 -2.587 -2.064 5.243 0.00 0.00 0 -ATOM 166 O 1 1 -5.931 -1.280 4.649 0.00 0.00 0 -ATOM 167 H 1 1 -5.826 -1.507 3.703 0.00 0.00 0 -ATOM 168 H 1 1 -5.127 -1.768 4.937 0.00 0.00 0 -ATOM 169 O 1 1 -1.049 -6.402 0.952 0.00 0.00 0 -ATOM 170 H 1 1 -0.171 -6.040 1.237 0.00 0.00 0 -ATOM 171 H 1 1 -0.966 -7.320 1.385 0.00 0.00 0 -ATOM 172 O 1 1 1.279 -5.320 1.764 0.00 0.00 0 -ATOM 173 H 1 1 1.279 -5.286 2.763 0.00 0.00 0 -ATOM 174 H 1 1 2.153 -5.799 1.568 0.00 0.00 0 -ATOM 175 O 1 1 -1.061 -6.250 5.224 0.00 0.00 0 -ATOM 176 H 1 1 -1.935 -6.037 4.823 0.00 0.00 0 -ATOM 177 H 1 1 -1.097 -7.189 4.975 0.00 0.00 0 -ATOM 178 O 1 1 1.115 -5.323 4.259 0.00 0.00 0 -ATOM 179 H 1 1 0.263 -5.758 4.653 0.00 0.00 0 -ATOM 180 H 1 1 1.192 -4.480 4.748 0.00 0.00 0 -ATOM 181 O 1 1 0.866 -2.718 1.237 0.00 0.00 0 -ATOM 182 H 1 1 1.114 -2.733 0.270 0.00 0.00 0 -ATOM 183 H 1 1 0.783 -3.705 1.427 0.00 0.00 0 -ATOM 184 O 1 1 -1.254 -1.436 2.124 0.00 0.00 0 -ATOM 185 H 1 1 -0.491 -1.829 1.570 0.00 0.00 0 -ATOM 186 H 1 1 -1.169 -0.467 1.859 0.00 0.00 0 -ATOM 187 O 1 1 1.062 -2.759 5.475 0.00 0.00 0 -ATOM 188 H 1 1 0.297 -2.277 5.195 0.00 0.00 0 -ATOM 189 H 1 1 1.731 -2.193 5.084 0.00 0.00 0 -ATOM 190 O 1 1 -1.147 -1.375 4.699 0.00 0.00 0 -ATOM 191 H 1 1 -1.370 -1.359 3.730 0.00 0.00 0 -ATOM 192 H 1 1 -1.062 -0.414 4.824 0.00 0.00 0 -ATOM 193 O 1 1 3.359 -6.972 1.330 0.00 0.00 0 -ATOM 194 H 1 1 4.221 -6.535 1.486 0.00 0.00 0 -ATOM 195 H 1 1 3.427 -7.924 1.683 0.00 0.00 0 -ATOM 196 O 1 1 5.610 -5.589 2.085 0.00 0.00 0 -ATOM 197 H 1 1 5.702 -5.423 3.053 0.00 0.00 0 -ATOM 198 H 1 1 5.417 -4.654 1.888 0.00 0.00 0 -ATOM 199 O 1 1 3.377 -6.365 5.093 0.00 0.00 0 -ATOM 200 H 1 1 2.585 -6.016 4.615 0.00 0.00 0 -ATOM 201 H 1 1 3.226 -7.323 4.937 0.00 0.00 0 -ATOM 202 O 1 1 5.890 -5.250 4.768 0.00 0.00 0 -ATOM 203 H 1 1 5.071 -5.763 5.039 0.00 0.00 0 -ATOM 204 H 1 1 5.571 -4.360 4.830 0.00 0.00 0 -ATOM 205 O 1 1 5.154 -3.008 1.405 0.00 0.00 0 -ATOM 206 H 1 1 5.938 -2.575 1.796 0.00 0.00 0 -ATOM 207 H 1 1 4.473 -2.440 1.785 0.00 0.00 0 -ATOM 208 O 1 1 3.080 -1.447 1.978 0.00 0.00 0 -ATOM 209 H 1 1 2.151 -1.801 1.770 0.00 0.00 0 -ATOM 210 H 1 1 2.899 -1.433 2.960 0.00 0.00 0 -ATOM 211 O 1 1 5.294 -2.538 5.027 0.00 0.00 0 -ATOM 212 H 1 1 5.434 -2.527 6.026 0.00 0.00 0 -ATOM 213 H 1 1 6.131 -2.191 4.761 0.00 0.00 0 -ATOM 214 O 1 1 2.974 -1.188 4.563 0.00 0.00 0 -ATOM 215 H 1 1 3.894 -1.533 4.718 0.00 0.00 0 -ATOM 216 H 1 1 3.035 -0.279 4.851 0.00 0.00 0 -ATOM 217 O 1 1 -5.608 1.122 1.448 0.00 0.00 0 -ATOM 218 H 1 1 -5.549 1.221 0.431 0.00 0.00 0 -ATOM 219 H 1 1 -6.499 1.659 1.594 0.00 0.00 0 -ATOM 220 O 1 1 -3.420 2.368 2.216 0.00 0.00 0 -ATOM 221 H 1 1 -4.188 1.848 1.952 0.00 0.00 0 -ATOM 222 H 1 1 -2.701 1.917 1.772 0.00 0.00 0 -ATOM 223 O 1 1 -5.677 1.231 5.282 0.00 0.00 0 -ATOM 224 H 1 1 -5.777 0.279 4.986 0.00 0.00 0 -ATOM 225 H 1 1 -6.549 1.580 5.112 0.00 0.00 0 -ATOM 226 O 1 1 -3.631 2.942 4.903 0.00 0.00 0 -ATOM 227 H 1 1 -3.545 2.631 4.026 0.00 0.00 0 -ATOM 228 H 1 1 -4.364 2.347 5.038 0.00 0.00 0 -ATOM 229 O 1 1 -3.428 5.210 1.755 0.00 0.00 0 -ATOM 230 H 1 1 -3.165 5.212 0.796 0.00 0.00 0 -ATOM 231 H 1 1 -3.435 4.262 1.908 0.00 0.00 0 -ATOM 232 O 1 1 -5.948 6.232 2.046 0.00 0.00 0 -ATOM 233 H 1 1 -5.026 5.991 1.800 0.00 0.00 0 -ATOM 234 H 1 1 -5.784 6.225 3.055 0.00 0.00 0 -ATOM 235 O 1 1 -3.246 5.389 5.560 0.00 0.00 0 -ATOM 236 H 1 1 -3.276 5.191 6.560 0.00 0.00 0 -ATOM 237 H 1 1 -3.437 4.448 5.232 0.00 0.00 0 -ATOM 238 O 1 1 -5.477 6.622 4.632 0.00 0.00 0 -ATOM 239 H 1 1 -5.313 7.530 4.766 0.00 0.00 0 -ATOM 240 H 1 1 -4.591 6.263 4.977 0.00 0.00 0 -ATOM 241 O 1 1 -1.362 1.032 1.268 0.00 0.00 0 -ATOM 242 H 1 1 -1.361 0.988 0.275 0.00 0.00 0 -ATOM 243 H 1 1 -0.644 1.605 1.365 0.00 0.00 0 -ATOM 244 O 1 1 0.992 2.311 1.885 0.00 0.00 0 -ATOM 245 H 1 1 0.953 2.261 2.897 0.00 0.00 0 -ATOM 246 H 1 1 1.800 1.745 1.703 0.00 0.00 0 -ATOM 247 O 1 1 -1.247 1.351 5.310 0.00 0.00 0 -ATOM 248 H 1 1 -1.761 2.119 5.127 0.00 0.00 0 -ATOM 249 H 1 1 -0.414 1.646 4.925 0.00 0.00 0 -ATOM 250 O 1 1 0.885 2.411 4.471 0.00 0.00 0 -ATOM 251 H 1 1 1.043 3.418 4.564 0.00 0.00 0 -ATOM 252 H 1 1 1.831 2.172 4.856 0.00 0.00 0 -ATOM 253 O 1 1 1.162 4.997 1.153 0.00 0.00 0 -ATOM 254 H 1 1 1.130 4.094 1.536 0.00 0.00 0 -ATOM 255 H 1 1 0.336 5.354 1.555 0.00 0.00 0 -ATOM 256 O 1 1 -1.063 6.673 2.025 0.00 0.00 0 -ATOM 257 H 1 1 -1.985 6.420 1.866 0.00 0.00 0 -ATOM 258 H 1 1 -1.085 6.913 3.018 0.00 0.00 0 -ATOM 259 O 1 1 0.965 5.071 5.143 0.00 0.00 0 -ATOM 260 H 1 1 0.998 5.079 6.109 0.00 0.00 0 -ATOM 261 H 1 1 1.588 5.777 5.026 0.00 0.00 0 -ATOM 262 O 1 1 -1.227 6.888 4.752 0.00 0.00 0 -ATOM 263 H 1 1 -2.106 6.509 5.056 0.00 0.00 0 -ATOM 264 H 1 1 -0.687 6.096 5.004 0.00 0.00 0 -ATOM 265 O 1 1 3.535 1.111 1.521 0.00 0.00 0 -ATOM 266 H 1 1 3.399 1.128 0.509 0.00 0.00 0 -ATOM 267 H 1 1 3.430 0.179 1.575 0.00 0.00 0 -ATOM 268 O 1 1 5.754 2.494 1.787 0.00 0.00 0 -ATOM 269 H 1 1 4.931 1.987 1.751 0.00 0.00 0 -ATOM 270 H 1 1 5.561 3.400 1.485 0.00 0.00 0 -ATOM 271 O 1 1 3.182 1.964 5.378 0.00 0.00 0 -ATOM 272 H 1 1 3.323 1.763 6.303 0.00 0.00 0 -ATOM 273 H 1 1 4.077 2.160 5.163 0.00 0.00 0 -ATOM 274 O 1 1 5.630 2.754 4.628 0.00 0.00 0 -ATOM 275 H 1 1 5.857 2.687 3.674 0.00 0.00 0 -ATOM 276 H 1 1 5.650 3.736 4.794 0.00 0.00 0 -ATOM 277 O 1 1 5.623 4.885 0.990 0.00 0.00 0 -ATOM 278 H 1 1 5.784 4.907 0.012 0.00 0.00 0 -ATOM 279 H 1 1 6.402 5.396 1.351 0.00 0.00 0 -ATOM 280 O 1 1 3.509 6.156 2.023 0.00 0.00 0 -ATOM 281 H 1 1 2.708 5.784 1.739 0.00 0.00 0 -ATOM 282 H 1 1 4.261 5.660 1.659 0.00 0.00 0 -ATOM 283 O 1 1 5.408 5.551 5.229 0.00 0.00 0 -ATOM 284 H 1 1 5.555 5.551 6.196 0.00 0.00 0 -ATOM 285 H 1 1 6.212 6.039 4.952 0.00 0.00 0 -ATOM 286 O 1 1 3.110 6.766 4.617 0.00 0.00 0 -ATOM 287 H 1 1 3.312 6.439 3.659 0.00 0.00 0 -ATOM 288 H 1 1 3.847 6.307 4.968 0.00 0.00 0 -END -TITLE Step: 900 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.104 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.495 -6.785 -5.369 0.00 0.00 0 -ATOM 2 H 1 1 -4.816 -6.185 -5.016 0.00 0.00 0 -ATOM 3 H 1 1 -6.271 -6.296 -4.888 0.00 0.00 0 -ATOM 4 O 1 1 -3.629 -5.098 -4.598 0.00 0.00 0 -ATOM 5 H 1 1 -3.205 -5.171 -3.692 0.00 0.00 0 -ATOM 6 H 1 1 -3.653 -4.103 -4.803 0.00 0.00 0 -ATOM 7 O 1 1 -5.225 -6.483 -1.099 0.00 0.00 0 -ATOM 8 H 1 1 -6.058 -6.010 -1.419 0.00 0.00 0 -ATOM 9 H 1 1 -5.432 -6.540 -0.141 0.00 0.00 0 -ATOM 10 O 1 1 -3.094 -5.145 -1.964 0.00 0.00 0 -ATOM 11 H 1 1 -3.866 -5.592 -1.681 0.00 0.00 0 -ATOM 12 H 1 1 -3.458 -4.292 -1.710 0.00 0.00 0 -ATOM 13 O 1 1 -3.691 -2.444 -5.235 0.00 0.00 0 -ATOM 14 H 1 1 -2.767 -2.074 -4.987 0.00 0.00 0 -ATOM 15 H 1 1 -3.663 -2.182 -6.202 0.00 0.00 0 -ATOM 16 O 1 1 -5.824 -0.994 -4.537 0.00 0.00 0 -ATOM 17 H 1 1 -5.012 -1.611 -4.616 0.00 0.00 0 -ATOM 18 H 1 1 -5.914 -1.001 -3.552 0.00 0.00 0 -ATOM 19 O 1 1 -3.602 -2.418 -1.411 0.00 0.00 0 -ATOM 20 H 1 1 -2.715 -2.109 -1.627 0.00 0.00 0 -ATOM 21 H 1 1 -3.574 -2.396 -0.458 0.00 0.00 0 -ATOM 22 O 1 1 -5.847 -1.153 -1.975 0.00 0.00 0 -ATOM 23 H 1 1 -5.028 -1.621 -1.649 0.00 0.00 0 -ATOM 24 H 1 1 -6.461 -1.861 -1.555 0.00 0.00 0 -ATOM 25 O 1 1 -1.157 -6.510 -5.137 0.00 0.00 0 -ATOM 26 H 1 1 -2.001 -6.135 -4.960 0.00 0.00 0 -ATOM 27 H 1 1 -1.117 -6.292 -6.103 0.00 0.00 0 -ATOM 28 O 1 1 1.288 -5.166 -4.733 0.00 0.00 0 -ATOM 29 H 1 1 0.546 -5.732 -4.706 0.00 0.00 0 -ATOM 30 H 1 1 1.465 -5.124 -3.687 0.00 0.00 0 -ATOM 31 O 1 1 -0.840 -6.476 -1.678 0.00 0.00 0 -ATOM 32 H 1 1 -1.605 -5.923 -1.814 0.00 0.00 0 -ATOM 33 H 1 1 -0.960 -6.484 -0.715 0.00 0.00 0 -ATOM 34 O 1 1 1.411 -5.273 -2.083 0.00 0.00 0 -ATOM 35 H 1 1 0.521 -5.724 -1.894 0.00 0.00 0 -ATOM 36 H 1 1 2.061 -5.970 -1.764 0.00 0.00 0 -ATOM 37 O 1 1 1.018 -2.610 -4.901 0.00 0.00 0 -ATOM 38 H 1 1 1.070 -3.619 -4.829 0.00 0.00 0 -ATOM 39 H 1 1 1.131 -2.664 -5.868 0.00 0.00 0 -ATOM 40 O 1 1 -1.402 -1.375 -4.450 0.00 0.00 0 -ATOM 41 H 1 1 -0.521 -1.794 -4.488 0.00 0.00 0 -ATOM 42 H 1 1 -1.533 -1.484 -3.413 0.00 0.00 0 -ATOM 43 O 1 1 1.333 -2.724 -1.269 0.00 0.00 0 -ATOM 44 H 1 1 1.391 -3.567 -1.681 0.00 0.00 0 -ATOM 45 H 1 1 2.117 -2.231 -1.656 0.00 0.00 0 -ATOM 46 O 1 1 -1.164 -1.496 -1.931 0.00 0.00 0 -ATOM 47 H 1 1 -0.263 -1.883 -1.723 0.00 0.00 0 -ATOM 48 H 1 1 -0.928 -0.586 -1.602 0.00 0.00 0 -ATOM 49 O 1 1 3.807 -6.065 -5.380 0.00 0.00 0 -ATOM 50 H 1 1 2.940 -5.700 -5.260 0.00 0.00 0 -ATOM 51 H 1 1 3.741 -6.130 -6.354 0.00 0.00 0 -ATOM 52 O 1 1 6.035 -5.148 -4.572 0.00 0.00 0 -ATOM 53 H 1 1 5.124 -5.519 -4.850 0.00 0.00 0 -ATOM 54 H 1 1 6.119 -4.401 -5.137 0.00 0.00 0 -ATOM 55 O 1 1 3.505 -6.788 -1.268 0.00 0.00 0 -ATOM 56 H 1 1 3.478 -7.721 -1.538 0.00 0.00 0 -ATOM 57 H 1 1 3.408 -6.953 -0.257 0.00 0.00 0 -ATOM 58 O 1 1 6.064 -5.447 -2.029 0.00 0.00 0 -ATOM 59 H 1 1 6.051 -5.355 -3.041 0.00 0.00 0 -ATOM 60 H 1 1 5.317 -6.061 -1.965 0.00 0.00 0 -ATOM 61 O 1 1 5.670 -2.357 -5.583 0.00 0.00 0 -ATOM 62 H 1 1 6.441 -1.811 -5.242 0.00 0.00 0 -ATOM 63 H 1 1 4.965 -1.815 -5.326 0.00 0.00 0 -ATOM 64 O 1 1 3.306 -1.175 -4.579 0.00 0.00 0 -ATOM 65 H 1 1 2.355 -1.516 -4.647 0.00 0.00 0 -ATOM 66 H 1 1 3.314 -1.284 -3.589 0.00 0.00 0 -ATOM 67 O 1 1 6.117 -3.022 -1.149 0.00 0.00 0 -ATOM 68 H 1 1 6.315 -3.923 -1.385 0.00 0.00 0 -ATOM 69 H 1 1 5.773 -3.253 -0.248 0.00 0.00 0 -ATOM 70 O 1 1 3.446 -1.356 -2.036 0.00 0.00 0 -ATOM 71 H 1 1 4.325 -1.695 -1.652 0.00 0.00 0 -ATOM 72 H 1 1 3.499 -0.442 -1.633 0.00 0.00 0 -ATOM 73 O 1 1 -5.855 1.553 -5.218 0.00 0.00 0 -ATOM 74 H 1 1 -5.914 0.639 -4.901 0.00 0.00 0 -ATOM 75 H 1 1 -5.726 1.286 -6.198 0.00 0.00 0 -ATOM 76 O 1 1 -3.487 2.909 -4.353 0.00 0.00 0 -ATOM 77 H 1 1 -4.179 2.389 -4.794 0.00 0.00 0 -ATOM 78 H 1 1 -2.721 2.367 -4.574 0.00 0.00 0 -ATOM 79 O 1 1 -5.696 1.411 -1.168 0.00 0.00 0 -ATOM 80 H 1 1 -5.887 0.511 -1.464 0.00 0.00 0 -ATOM 81 H 1 1 -6.554 1.758 -1.435 0.00 0.00 0 -ATOM 82 O 1 1 -3.186 2.921 -1.810 0.00 0.00 0 -ATOM 83 H 1 1 -3.489 2.875 -2.798 0.00 0.00 0 -ATOM 84 H 1 1 -3.960 2.400 -1.520 0.00 0.00 0 -ATOM 85 O 1 1 -3.103 5.426 -5.004 0.00 0.00 0 -ATOM 86 H 1 1 -3.327 4.509 -4.605 0.00 0.00 0 -ATOM 87 H 1 1 -4.012 5.837 -4.845 0.00 0.00 0 -ATOM 88 O 1 1 -5.406 6.419 -4.521 0.00 0.00 0 -ATOM 89 H 1 1 -5.345 7.342 -4.878 0.00 0.00 0 -ATOM 90 H 1 1 -5.396 6.419 -3.564 0.00 0.00 0 -ATOM 91 O 1 1 -3.134 5.457 -0.896 0.00 0.00 0 -ATOM 92 H 1 1 -3.133 4.524 -1.258 0.00 0.00 0 -ATOM 93 H 1 1 -2.227 5.792 -1.177 0.00 0.00 0 -ATOM 94 O 1 1 -5.520 6.624 -1.914 0.00 0.00 0 -ATOM 95 H 1 1 -5.289 7.567 -1.700 0.00 0.00 0 -ATOM 96 H 1 1 -4.839 6.168 -1.379 0.00 0.00 0 -ATOM 97 O 1 1 -1.501 1.255 -5.257 0.00 0.00 0 -ATOM 98 H 1 1 -1.597 0.331 -4.968 0.00 0.00 0 -ATOM 99 H 1 1 -1.366 1.161 -6.234 0.00 0.00 0 -ATOM 100 O 1 1 1.083 2.571 -4.695 0.00 0.00 0 -ATOM 101 H 1 1 0.228 2.277 -5.031 0.00 0.00 0 -ATOM 102 H 1 1 1.118 3.507 -5.083 0.00 0.00 0 -ATOM 103 O 1 1 -1.118 1.185 -1.287 0.00 0.00 0 -ATOM 104 H 1 1 -1.801 1.823 -1.665 0.00 0.00 0 -ATOM 105 H 1 1 -0.379 1.643 -1.654 0.00 0.00 0 -ATOM 106 O 1 1 1.358 2.357 -2.268 0.00 0.00 0 -ATOM 107 H 1 1 1.248 2.401 -3.221 0.00 0.00 0 -ATOM 108 H 1 1 1.609 3.297 -2.076 0.00 0.00 0 -ATOM 109 O 1 1 1.160 5.253 -5.382 0.00 0.00 0 -ATOM 110 H 1 1 0.406 5.672 -4.968 0.00 0.00 0 -ATOM 111 H 1 1 1.935 5.739 -4.975 0.00 0.00 0 -ATOM 112 O 1 1 -0.908 6.568 -4.550 0.00 0.00 0 -ATOM 113 H 1 1 -1.090 7.541 -4.910 0.00 0.00 0 -ATOM 114 H 1 1 -1.864 6.138 -4.721 0.00 0.00 0 -ATOM 115 O 1 1 1.448 4.982 -1.441 0.00 0.00 0 -ATOM 116 H 1 1 0.708 5.638 -1.712 0.00 0.00 0 -ATOM 117 H 1 1 1.217 4.940 -0.482 0.00 0.00 0 -ATOM 118 O 1 1 -0.569 6.513 -1.987 0.00 0.00 0 -ATOM 119 H 1 1 -0.718 7.432 -1.930 0.00 0.00 0 -ATOM 120 H 1 1 -0.792 6.399 -2.915 0.00 0.00 0 -ATOM 121 O 1 1 3.551 1.348 -5.204 0.00 0.00 0 -ATOM 122 H 1 1 3.500 0.398 -4.941 0.00 0.00 0 -ATOM 123 H 1 1 2.619 1.602 -5.057 0.00 0.00 0 -ATOM 124 O 1 1 5.603 2.950 -4.715 0.00 0.00 0 -ATOM 125 H 1 1 6.410 2.412 -4.943 0.00 0.00 0 -ATOM 126 H 1 1 4.906 2.393 -5.112 0.00 0.00 0 -ATOM 127 O 1 1 3.499 0.968 -1.122 0.00 0.00 0 -ATOM 128 H 1 1 2.711 1.387 -1.548 0.00 0.00 0 -ATOM 129 H 1 1 4.162 1.630 -1.472 0.00 0.00 0 -ATOM 130 O 1 1 5.548 2.452 -2.102 0.00 0.00 0 -ATOM 131 H 1 1 5.541 2.608 -3.021 0.00 0.00 0 -ATOM 132 H 1 1 5.637 3.393 -1.878 0.00 0.00 0 -ATOM 133 O 1 1 5.693 5.482 -5.327 0.00 0.00 0 -ATOM 134 H 1 1 6.574 5.700 -5.026 0.00 0.00 0 -ATOM 135 H 1 1 5.605 4.490 -4.993 0.00 0.00 0 -ATOM 136 O 1 1 3.492 6.819 -4.431 0.00 0.00 0 -ATOM 137 H 1 1 3.564 7.686 -4.888 0.00 0.00 0 -ATOM 138 H 1 1 4.279 6.333 -4.917 0.00 0.00 0 -ATOM 139 O 1 1 5.780 4.949 -1.729 0.00 0.00 0 -ATOM 140 H 1 1 6.449 5.665 -1.610 0.00 0.00 0 -ATOM 141 H 1 1 4.975 5.476 -1.991 0.00 0.00 0 -ATOM 142 O 1 1 3.553 6.434 -1.959 0.00 0.00 0 -ATOM 143 H 1 1 2.811 5.755 -1.923 0.00 0.00 0 -ATOM 144 H 1 1 3.531 6.647 -2.948 0.00 0.00 0 -ATOM 145 O 1 1 -5.708 -6.716 1.413 0.00 0.00 0 -ATOM 146 H 1 1 -6.557 -6.252 1.666 0.00 0.00 0 -ATOM 147 H 1 1 -5.848 -7.607 1.809 0.00 0.00 0 -ATOM 148 O 1 1 -3.491 -5.109 1.596 0.00 0.00 0 -ATOM 149 H 1 1 -4.289 -5.705 1.505 0.00 0.00 0 -ATOM 150 H 1 1 -2.777 -5.591 1.175 0.00 0.00 0 -ATOM 151 O 1 1 -5.248 -6.432 5.106 0.00 0.00 0 -ATOM 152 H 1 1 -5.235 -6.528 6.120 0.00 0.00 0 -ATOM 153 H 1 1 -6.084 -5.931 5.080 0.00 0.00 0 -ATOM 154 O 1 1 -3.253 -5.042 4.310 0.00 0.00 0 -ATOM 155 H 1 1 -3.291 -4.942 3.359 0.00 0.00 0 -ATOM 156 H 1 1 -3.930 -5.680 4.526 0.00 0.00 0 -ATOM 157 O 1 1 -3.612 -2.308 1.271 0.00 0.00 0 -ATOM 158 H 1 1 -3.386 -3.259 1.375 0.00 0.00 0 -ATOM 159 H 1 1 -2.679 -1.929 1.548 0.00 0.00 0 -ATOM 160 O 1 1 -6.101 -1.533 2.052 0.00 0.00 0 -ATOM 161 H 1 1 -5.263 -1.804 1.619 0.00 0.00 0 -ATOM 162 H 1 1 -5.906 -0.598 1.967 0.00 0.00 0 -ATOM 163 O 1 1 -3.541 -2.428 5.180 0.00 0.00 0 -ATOM 164 H 1 1 -3.322 -3.395 4.958 0.00 0.00 0 -ATOM 165 H 1 1 -2.630 -2.097 5.171 0.00 0.00 0 -ATOM 166 O 1 1 -5.929 -1.269 4.628 0.00 0.00 0 -ATOM 167 H 1 1 -5.866 -1.518 3.694 0.00 0.00 0 -ATOM 168 H 1 1 -5.099 -1.767 4.961 0.00 0.00 0 -ATOM 169 O 1 1 -1.037 -6.396 0.929 0.00 0.00 0 -ATOM 170 H 1 1 -0.174 -6.050 1.237 0.00 0.00 0 -ATOM 171 H 1 1 -0.924 -7.302 1.308 0.00 0.00 0 -ATOM 172 O 1 1 1.276 -5.318 1.764 0.00 0.00 0 -ATOM 173 H 1 1 1.322 -5.275 2.784 0.00 0.00 0 -ATOM 174 H 1 1 2.141 -5.857 1.564 0.00 0.00 0 -ATOM 175 O 1 1 -1.057 -6.247 5.218 0.00 0.00 0 -ATOM 176 H 1 1 -1.901 -5.989 4.847 0.00 0.00 0 -ATOM 177 H 1 1 -1.101 -7.160 4.942 0.00 0.00 0 -ATOM 178 O 1 1 1.121 -5.327 4.239 0.00 0.00 0 -ATOM 179 H 1 1 0.282 -5.732 4.646 0.00 0.00 0 -ATOM 180 H 1 1 1.211 -4.495 4.763 0.00 0.00 0 -ATOM 181 O 1 1 0.861 -2.728 1.238 0.00 0.00 0 -ATOM 182 H 1 1 1.177 -2.697 0.232 0.00 0.00 0 -ATOM 183 H 1 1 0.795 -3.682 1.429 0.00 0.00 0 -ATOM 184 O 1 1 -1.247 -1.435 2.112 0.00 0.00 0 -ATOM 185 H 1 1 -0.468 -1.775 1.632 0.00 0.00 0 -ATOM 186 H 1 1 -1.153 -0.473 1.882 0.00 0.00 0 -ATOM 187 O 1 1 1.066 -2.754 5.464 0.00 0.00 0 -ATOM 188 H 1 1 0.278 -2.247 5.209 0.00 0.00 0 -ATOM 189 H 1 1 1.729 -2.182 5.037 0.00 0.00 0 -ATOM 190 O 1 1 -1.145 -1.367 4.702 0.00 0.00 0 -ATOM 191 H 1 1 -1.298 -1.342 3.721 0.00 0.00 0 -ATOM 192 H 1 1 -1.063 -0.382 4.767 0.00 0.00 0 -ATOM 193 O 1 1 3.361 -6.971 1.325 0.00 0.00 0 -ATOM 194 H 1 1 4.293 -6.535 1.501 0.00 0.00 0 -ATOM 195 H 1 1 3.423 -7.905 1.709 0.00 0.00 0 -ATOM 196 O 1 1 5.613 -5.583 2.080 0.00 0.00 0 -ATOM 197 H 1 1 5.677 -5.443 3.026 0.00 0.00 0 -ATOM 198 H 1 1 5.420 -4.653 1.838 0.00 0.00 0 -ATOM 199 O 1 1 3.375 -6.371 5.086 0.00 0.00 0 -ATOM 200 H 1 1 2.574 -5.984 4.573 0.00 0.00 0 -ATOM 201 H 1 1 3.284 -7.380 4.950 0.00 0.00 0 -ATOM 202 O 1 1 5.905 -5.248 4.747 0.00 0.00 0 -ATOM 203 H 1 1 5.072 -5.781 5.044 0.00 0.00 0 -ATOM 204 H 1 1 5.566 -4.361 4.820 0.00 0.00 0 -ATOM 205 O 1 1 5.166 -3.019 1.405 0.00 0.00 0 -ATOM 206 H 1 1 5.959 -2.535 1.811 0.00 0.00 0 -ATOM 207 H 1 1 4.513 -2.362 1.841 0.00 0.00 0 -ATOM 208 O 1 1 3.069 -1.451 1.982 0.00 0.00 0 -ATOM 209 H 1 1 2.198 -1.841 1.746 0.00 0.00 0 -ATOM 210 H 1 1 2.878 -1.387 2.974 0.00 0.00 0 -ATOM 211 O 1 1 5.293 -2.541 5.009 0.00 0.00 0 -ATOM 212 H 1 1 5.450 -2.565 5.980 0.00 0.00 0 -ATOM 213 H 1 1 6.140 -2.140 4.750 0.00 0.00 0 -ATOM 214 O 1 1 2.987 -1.197 4.547 0.00 0.00 0 -ATOM 215 H 1 1 3.855 -1.550 4.719 0.00 0.00 0 -ATOM 216 H 1 1 3.037 -0.305 4.864 0.00 0.00 0 -ATOM 217 O 1 1 -5.611 1.127 1.440 0.00 0.00 0 -ATOM 218 H 1 1 -5.538 1.216 0.407 0.00 0.00 0 -ATOM 219 H 1 1 -6.544 1.668 1.589 0.00 0.00 0 -ATOM 220 O 1 1 -3.419 2.372 2.219 0.00 0.00 0 -ATOM 221 H 1 1 -4.207 1.844 1.946 0.00 0.00 0 -ATOM 222 H 1 1 -2.672 1.879 1.789 0.00 0.00 0 -ATOM 223 O 1 1 -5.686 1.248 5.270 0.00 0.00 0 -ATOM 224 H 1 1 -5.815 0.253 5.021 0.00 0.00 0 -ATOM 225 H 1 1 -6.537 1.635 5.059 0.00 0.00 0 -ATOM 226 O 1 1 -3.637 2.936 4.900 0.00 0.00 0 -ATOM 227 H 1 1 -3.522 2.600 3.972 0.00 0.00 0 -ATOM 228 H 1 1 -4.318 2.303 5.061 0.00 0.00 0 -ATOM 229 O 1 1 -3.441 5.208 1.736 0.00 0.00 0 -ATOM 230 H 1 1 -3.218 5.307 0.801 0.00 0.00 0 -ATOM 231 H 1 1 -3.418 4.220 1.912 0.00 0.00 0 -ATOM 232 O 1 1 -5.945 6.238 2.033 0.00 0.00 0 -ATOM 233 H 1 1 -5.016 6.013 1.769 0.00 0.00 0 -ATOM 234 H 1 1 -5.831 6.196 3.038 0.00 0.00 0 -ATOM 235 O 1 1 -3.263 5.384 5.545 0.00 0.00 0 -ATOM 236 H 1 1 -3.261 5.202 6.572 0.00 0.00 0 -ATOM 237 H 1 1 -3.451 4.417 5.204 0.00 0.00 0 -ATOM 238 O 1 1 -5.476 6.612 4.614 0.00 0.00 0 -ATOM 239 H 1 1 -5.318 7.550 4.774 0.00 0.00 0 -ATOM 240 H 1 1 -4.647 6.267 4.903 0.00 0.00 0 -ATOM 241 O 1 1 -1.366 1.040 1.254 0.00 0.00 0 -ATOM 242 H 1 1 -1.335 1.023 0.266 0.00 0.00 0 -ATOM 243 H 1 1 -0.569 1.693 1.416 0.00 0.00 0 -ATOM 244 O 1 1 0.997 2.307 1.887 0.00 0.00 0 -ATOM 245 H 1 1 0.971 2.286 2.849 0.00 0.00 0 -ATOM 246 H 1 1 1.834 1.758 1.706 0.00 0.00 0 -ATOM 247 O 1 1 -1.251 1.342 5.306 0.00 0.00 0 -ATOM 248 H 1 1 -1.796 2.129 5.181 0.00 0.00 0 -ATOM 249 H 1 1 -0.417 1.683 4.908 0.00 0.00 0 -ATOM 250 O 1 1 0.897 2.423 4.457 0.00 0.00 0 -ATOM 251 H 1 1 1.010 3.420 4.596 0.00 0.00 0 -ATOM 252 H 1 1 1.809 2.161 4.832 0.00 0.00 0 -ATOM 253 O 1 1 1.162 4.995 1.143 0.00 0.00 0 -ATOM 254 H 1 1 1.182 4.087 1.482 0.00 0.00 0 -ATOM 255 H 1 1 0.350 5.357 1.570 0.00 0.00 0 -ATOM 256 O 1 1 -1.047 6.684 2.021 0.00 0.00 0 -ATOM 257 H 1 1 -1.994 6.436 1.864 0.00 0.00 0 -ATOM 258 H 1 1 -1.100 6.874 2.975 0.00 0.00 0 -ATOM 259 O 1 1 0.935 5.069 5.134 0.00 0.00 0 -ATOM 260 H 1 1 1.019 5.064 6.136 0.00 0.00 0 -ATOM 261 H 1 1 1.620 5.752 5.009 0.00 0.00 0 -ATOM 262 O 1 1 -1.227 6.899 4.749 0.00 0.00 0 -ATOM 263 H 1 1 -2.109 6.492 5.031 0.00 0.00 0 -ATOM 264 H 1 1 -0.680 6.053 4.968 0.00 0.00 0 -ATOM 265 O 1 1 3.523 1.102 1.527 0.00 0.00 0 -ATOM 266 H 1 1 3.419 1.135 0.510 0.00 0.00 0 -ATOM 267 H 1 1 3.394 0.146 1.560 0.00 0.00 0 -ATOM 268 O 1 1 5.752 2.484 1.779 0.00 0.00 0 -ATOM 269 H 1 1 4.878 1.997 1.752 0.00 0.00 0 -ATOM 270 H 1 1 5.597 3.420 1.469 0.00 0.00 0 -ATOM 271 O 1 1 3.179 1.961 5.378 0.00 0.00 0 -ATOM 272 H 1 1 3.297 1.777 6.348 0.00 0.00 0 -ATOM 273 H 1 1 4.130 2.140 5.198 0.00 0.00 0 -ATOM 274 O 1 1 5.622 2.765 4.611 0.00 0.00 0 -ATOM 275 H 1 1 5.864 2.695 3.690 0.00 0.00 0 -ATOM 276 H 1 1 5.671 3.750 4.751 0.00 0.00 0 -ATOM 277 O 1 1 5.625 4.903 0.982 0.00 0.00 0 -ATOM 278 H 1 1 5.767 4.927 0.078 0.00 0.00 0 -ATOM 279 H 1 1 6.415 5.359 1.331 0.00 0.00 0 -ATOM 280 O 1 1 3.504 6.167 2.035 0.00 0.00 0 -ATOM 281 H 1 1 2.664 5.790 1.728 0.00 0.00 0 -ATOM 282 H 1 1 4.222 5.624 1.630 0.00 0.00 0 -ATOM 283 O 1 1 5.405 5.543 5.214 0.00 0.00 0 -ATOM 284 H 1 1 5.557 5.546 6.197 0.00 0.00 0 -ATOM 285 H 1 1 6.249 5.958 4.928 0.00 0.00 0 -ATOM 286 O 1 1 3.106 6.777 4.602 0.00 0.00 0 -ATOM 287 H 1 1 3.392 6.465 3.675 0.00 0.00 0 -ATOM 288 H 1 1 3.813 6.308 5.085 0.00 0.00 0 -END -TITLE Step: 910 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.082 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.498 -6.787 -5.342 0.00 0.00 0 -ATOM 2 H 1 1 -4.797 -6.194 -5.014 0.00 0.00 0 -ATOM 3 H 1 1 -6.258 -6.253 -4.921 0.00 0.00 0 -ATOM 4 O 1 1 -3.629 -5.123 -4.584 0.00 0.00 0 -ATOM 5 H 1 1 -3.176 -5.139 -3.729 0.00 0.00 0 -ATOM 6 H 1 1 -3.627 -4.166 -4.774 0.00 0.00 0 -ATOM 7 O 1 1 -5.225 -6.493 -1.092 0.00 0.00 0 -ATOM 8 H 1 1 -6.043 -5.978 -1.363 0.00 0.00 0 -ATOM 9 H 1 1 -5.447 -6.539 -0.088 0.00 0.00 0 -ATOM 10 O 1 1 -3.086 -5.144 -1.965 0.00 0.00 0 -ATOM 11 H 1 1 -3.843 -5.698 -1.669 0.00 0.00 0 -ATOM 12 H 1 1 -3.449 -4.287 -1.737 0.00 0.00 0 -ATOM 13 O 1 1 -3.685 -2.438 -5.221 0.00 0.00 0 -ATOM 14 H 1 1 -2.801 -2.080 -4.951 0.00 0.00 0 -ATOM 15 H 1 1 -3.701 -2.200 -6.187 0.00 0.00 0 -ATOM 16 O 1 1 -5.817 -1.004 -4.528 0.00 0.00 0 -ATOM 17 H 1 1 -5.058 -1.592 -4.551 0.00 0.00 0 -ATOM 18 H 1 1 -5.852 -1.009 -3.526 0.00 0.00 0 -ATOM 19 O 1 1 -3.599 -2.424 -1.401 0.00 0.00 0 -ATOM 20 H 1 1 -2.709 -2.113 -1.640 0.00 0.00 0 -ATOM 21 H 1 1 -3.624 -2.367 -0.394 0.00 0.00 0 -ATOM 22 O 1 1 -5.851 -1.168 -1.973 0.00 0.00 0 -ATOM 23 H 1 1 -4.990 -1.634 -1.679 0.00 0.00 0 -ATOM 24 H 1 1 -6.431 -1.862 -1.557 0.00 0.00 0 -ATOM 25 O 1 1 -1.153 -6.501 -5.118 0.00 0.00 0 -ATOM 26 H 1 1 -2.012 -6.123 -4.942 0.00 0.00 0 -ATOM 27 H 1 1 -1.108 -6.346 -6.106 0.00 0.00 0 -ATOM 28 O 1 1 1.302 -5.167 -4.711 0.00 0.00 0 -ATOM 29 H 1 1 0.494 -5.747 -4.749 0.00 0.00 0 -ATOM 30 H 1 1 1.492 -5.116 -3.741 0.00 0.00 0 -ATOM 31 O 1 1 -0.824 -6.469 -1.693 0.00 0.00 0 -ATOM 32 H 1 1 -1.628 -5.931 -1.851 0.00 0.00 0 -ATOM 33 H 1 1 -0.978 -6.452 -0.669 0.00 0.00 0 -ATOM 34 O 1 1 1.408 -5.273 -2.085 0.00 0.00 0 -ATOM 35 H 1 1 0.509 -5.699 -1.911 0.00 0.00 0 -ATOM 36 H 1 1 2.060 -5.946 -1.799 0.00 0.00 0 -ATOM 37 O 1 1 1.012 -2.610 -4.899 0.00 0.00 0 -ATOM 38 H 1 1 1.039 -3.562 -4.837 0.00 0.00 0 -ATOM 39 H 1 1 1.106 -2.701 -5.885 0.00 0.00 0 -ATOM 40 O 1 1 -1.402 -1.391 -4.453 0.00 0.00 0 -ATOM 41 H 1 1 -0.483 -1.825 -4.532 0.00 0.00 0 -ATOM 42 H 1 1 -1.515 -1.477 -3.425 0.00 0.00 0 -ATOM 43 O 1 1 1.314 -2.716 -1.266 0.00 0.00 0 -ATOM 44 H 1 1 1.425 -3.593 -1.718 0.00 0.00 0 -ATOM 45 H 1 1 2.075 -2.177 -1.664 0.00 0.00 0 -ATOM 46 O 1 1 -1.167 -1.491 -1.930 0.00 0.00 0 -ATOM 47 H 1 1 -0.320 -1.887 -1.719 0.00 0.00 0 -ATOM 48 H 1 1 -0.912 -0.569 -1.616 0.00 0.00 0 -ATOM 49 O 1 1 3.820 -6.063 -5.364 0.00 0.00 0 -ATOM 50 H 1 1 2.919 -5.625 -5.241 0.00 0.00 0 -ATOM 51 H 1 1 3.753 -6.138 -6.398 0.00 0.00 0 -ATOM 52 O 1 1 6.028 -5.137 -4.564 0.00 0.00 0 -ATOM 53 H 1 1 5.104 -5.511 -4.888 0.00 0.00 0 -ATOM 54 H 1 1 6.098 -4.364 -5.125 0.00 0.00 0 -ATOM 55 O 1 1 3.518 -6.786 -1.271 0.00 0.00 0 -ATOM 56 H 1 1 3.525 -7.720 -1.474 0.00 0.00 0 -ATOM 57 H 1 1 3.416 -6.915 -0.293 0.00 0.00 0 -ATOM 58 O 1 1 6.058 -5.447 -2.031 0.00 0.00 0 -ATOM 59 H 1 1 6.057 -5.334 -3.006 0.00 0.00 0 -ATOM 60 H 1 1 5.329 -6.023 -1.970 0.00 0.00 0 -ATOM 61 O 1 1 5.666 -2.369 -5.565 0.00 0.00 0 -ATOM 62 H 1 1 6.378 -1.810 -5.194 0.00 0.00 0 -ATOM 63 H 1 1 4.958 -1.786 -5.284 0.00 0.00 0 -ATOM 64 O 1 1 3.297 -1.195 -4.573 0.00 0.00 0 -ATOM 65 H 1 1 2.383 -1.488 -4.670 0.00 0.00 0 -ATOM 66 H 1 1 3.335 -1.246 -3.651 0.00 0.00 0 -ATOM 67 O 1 1 6.107 -3.034 -1.150 0.00 0.00 0 -ATOM 68 H 1 1 6.248 -3.997 -1.406 0.00 0.00 0 -ATOM 69 H 1 1 5.804 -3.204 -0.307 0.00 0.00 0 -ATOM 70 O 1 1 3.450 -1.359 -2.033 0.00 0.00 0 -ATOM 71 H 1 1 4.297 -1.723 -1.640 0.00 0.00 0 -ATOM 72 H 1 1 3.548 -0.457 -1.648 0.00 0.00 0 -ATOM 73 O 1 1 -5.845 1.553 -5.211 0.00 0.00 0 -ATOM 74 H 1 1 -5.888 0.632 -4.855 0.00 0.00 0 -ATOM 75 H 1 1 -5.707 1.323 -6.200 0.00 0.00 0 -ATOM 76 O 1 1 -3.498 2.907 -4.359 0.00 0.00 0 -ATOM 77 H 1 1 -4.184 2.349 -4.704 0.00 0.00 0 -ATOM 78 H 1 1 -2.716 2.353 -4.598 0.00 0.00 0 -ATOM 79 O 1 1 -5.677 1.398 -1.161 0.00 0.00 0 -ATOM 80 H 1 1 -5.869 0.484 -1.500 0.00 0.00 0 -ATOM 81 H 1 1 -6.532 1.749 -1.514 0.00 0.00 0 -ATOM 82 O 1 1 -3.194 2.904 -1.806 0.00 0.00 0 -ATOM 83 H 1 1 -3.448 2.807 -2.750 0.00 0.00 0 -ATOM 84 H 1 1 -3.981 2.417 -1.513 0.00 0.00 0 -ATOM 85 O 1 1 -3.101 5.428 -4.997 0.00 0.00 0 -ATOM 86 H 1 1 -3.337 4.558 -4.549 0.00 0.00 0 -ATOM 87 H 1 1 -3.975 5.849 -4.830 0.00 0.00 0 -ATOM 88 O 1 1 -5.398 6.427 -4.495 0.00 0.00 0 -ATOM 89 H 1 1 -5.344 7.346 -4.855 0.00 0.00 0 -ATOM 90 H 1 1 -5.440 6.473 -3.525 0.00 0.00 0 -ATOM 91 O 1 1 -3.136 5.463 -0.894 0.00 0.00 0 -ATOM 92 H 1 1 -3.123 4.540 -1.306 0.00 0.00 0 -ATOM 93 H 1 1 -2.277 5.801 -1.199 0.00 0.00 0 -ATOM 94 O 1 1 -5.524 6.619 -1.904 0.00 0.00 0 -ATOM 95 H 1 1 -5.295 7.561 -1.679 0.00 0.00 0 -ATOM 96 H 1 1 -4.835 6.170 -1.374 0.00 0.00 0 -ATOM 97 O 1 1 -1.499 1.257 -5.236 0.00 0.00 0 -ATOM 98 H 1 1 -1.593 0.292 -4.994 0.00 0.00 0 -ATOM 99 H 1 1 -1.423 1.168 -6.225 0.00 0.00 0 -ATOM 100 O 1 1 1.096 2.581 -4.685 0.00 0.00 0 -ATOM 101 H 1 1 0.219 2.198 -5.035 0.00 0.00 0 -ATOM 102 H 1 1 1.137 3.506 -5.079 0.00 0.00 0 -ATOM 103 O 1 1 -1.124 1.192 -1.276 0.00 0.00 0 -ATOM 104 H 1 1 -1.807 1.788 -1.652 0.00 0.00 0 -ATOM 105 H 1 1 -0.338 1.650 -1.684 0.00 0.00 0 -ATOM 106 O 1 1 1.366 2.365 -2.254 0.00 0.00 0 -ATOM 107 H 1 1 1.193 2.425 -3.273 0.00 0.00 0 -ATOM 108 H 1 1 1.511 3.288 -2.046 0.00 0.00 0 -ATOM 109 O 1 1 1.157 5.254 -5.379 0.00 0.00 0 -ATOM 110 H 1 1 0.369 5.676 -4.960 0.00 0.00 0 -ATOM 111 H 1 1 1.856 5.728 -5.009 0.00 0.00 0 -ATOM 112 O 1 1 -0.902 6.562 -4.552 0.00 0.00 0 -ATOM 113 H 1 1 -1.084 7.476 -4.946 0.00 0.00 0 -ATOM 114 H 1 1 -1.815 6.175 -4.725 0.00 0.00 0 -ATOM 115 O 1 1 1.452 4.988 -1.447 0.00 0.00 0 -ATOM 116 H 1 1 0.742 5.653 -1.703 0.00 0.00 0 -ATOM 117 H 1 1 1.179 4.903 -0.490 0.00 0.00 0 -ATOM 118 O 1 1 -0.582 6.525 -1.973 0.00 0.00 0 -ATOM 119 H 1 1 -0.734 7.504 -1.902 0.00 0.00 0 -ATOM 120 H 1 1 -0.736 6.423 -2.932 0.00 0.00 0 -ATOM 121 O 1 1 3.542 1.355 -5.201 0.00 0.00 0 -ATOM 122 H 1 1 3.511 0.362 -4.947 0.00 0.00 0 -ATOM 123 H 1 1 2.630 1.618 -5.112 0.00 0.00 0 -ATOM 124 O 1 1 5.598 2.941 -4.713 0.00 0.00 0 -ATOM 125 H 1 1 6.424 2.378 -4.892 0.00 0.00 0 -ATOM 126 H 1 1 4.906 2.345 -5.063 0.00 0.00 0 -ATOM 127 O 1 1 3.509 0.978 -1.137 0.00 0.00 0 -ATOM 128 H 1 1 2.743 1.413 -1.582 0.00 0.00 0 -ATOM 129 H 1 1 4.195 1.616 -1.455 0.00 0.00 0 -ATOM 130 O 1 1 5.550 2.449 -2.098 0.00 0.00 0 -ATOM 131 H 1 1 5.526 2.570 -3.055 0.00 0.00 0 -ATOM 132 H 1 1 5.688 3.417 -1.837 0.00 0.00 0 -ATOM 133 O 1 1 5.698 5.492 -5.315 0.00 0.00 0 -ATOM 134 H 1 1 6.594 5.768 -5.047 0.00 0.00 0 -ATOM 135 H 1 1 5.556 4.510 -4.976 0.00 0.00 0 -ATOM 136 O 1 1 3.497 6.809 -4.440 0.00 0.00 0 -ATOM 137 H 1 1 3.581 7.665 -4.898 0.00 0.00 0 -ATOM 138 H 1 1 4.255 6.369 -4.887 0.00 0.00 0 -ATOM 139 O 1 1 5.774 4.946 -1.732 0.00 0.00 0 -ATOM 140 H 1 1 6.472 5.656 -1.695 0.00 0.00 0 -ATOM 141 H 1 1 4.977 5.479 -1.942 0.00 0.00 0 -ATOM 142 O 1 1 3.558 6.434 -1.936 0.00 0.00 0 -ATOM 143 H 1 1 2.811 5.761 -1.870 0.00 0.00 0 -ATOM 144 H 1 1 3.553 6.672 -2.940 0.00 0.00 0 -ATOM 145 O 1 1 -5.703 -6.705 1.421 0.00 0.00 0 -ATOM 146 H 1 1 -6.565 -6.278 1.755 0.00 0.00 0 -ATOM 147 H 1 1 -5.864 -7.620 1.834 0.00 0.00 0 -ATOM 148 O 1 1 -3.501 -5.115 1.600 0.00 0.00 0 -ATOM 149 H 1 1 -4.269 -5.664 1.490 0.00 0.00 0 -ATOM 150 H 1 1 -2.767 -5.583 1.157 0.00 0.00 0 -ATOM 151 O 1 1 -5.251 -6.420 5.104 0.00 0.00 0 -ATOM 152 H 1 1 -5.205 -6.528 6.088 0.00 0.00 0 -ATOM 153 H 1 1 -6.103 -5.878 5.060 0.00 0.00 0 -ATOM 154 O 1 1 -3.256 -5.043 4.306 0.00 0.00 0 -ATOM 155 H 1 1 -3.278 -4.974 3.343 0.00 0.00 0 -ATOM 156 H 1 1 -3.961 -5.717 4.488 0.00 0.00 0 -ATOM 157 O 1 1 -3.615 -2.321 1.276 0.00 0.00 0 -ATOM 158 H 1 1 -3.429 -3.296 1.409 0.00 0.00 0 -ATOM 159 H 1 1 -2.751 -1.909 1.531 0.00 0.00 0 -ATOM 160 O 1 1 -6.108 -1.540 2.078 0.00 0.00 0 -ATOM 161 H 1 1 -5.311 -1.824 1.661 0.00 0.00 0 -ATOM 162 H 1 1 -5.925 -0.584 1.919 0.00 0.00 0 -ATOM 163 O 1 1 -3.557 -2.442 5.169 0.00 0.00 0 -ATOM 164 H 1 1 -3.395 -3.426 4.976 0.00 0.00 0 -ATOM 165 H 1 1 -2.648 -2.114 5.068 0.00 0.00 0 -ATOM 166 O 1 1 -5.925 -1.259 4.615 0.00 0.00 0 -ATOM 167 H 1 1 -5.922 -1.515 3.644 0.00 0.00 0 -ATOM 168 H 1 1 -5.095 -1.724 4.952 0.00 0.00 0 -ATOM 169 O 1 1 -1.026 -6.393 0.906 0.00 0.00 0 -ATOM 170 H 1 1 -0.165 -6.030 1.248 0.00 0.00 0 -ATOM 171 H 1 1 -0.889 -7.272 1.221 0.00 0.00 0 -ATOM 172 O 1 1 1.277 -5.318 1.761 0.00 0.00 0 -ATOM 173 H 1 1 1.339 -5.277 2.787 0.00 0.00 0 -ATOM 174 H 1 1 2.055 -5.872 1.586 0.00 0.00 0 -ATOM 175 O 1 1 -1.053 -6.242 5.217 0.00 0.00 0 -ATOM 176 H 1 1 -1.895 -5.883 4.856 0.00 0.00 0 -ATOM 177 H 1 1 -1.086 -7.232 4.915 0.00 0.00 0 -ATOM 178 O 1 1 1.132 -5.328 4.226 0.00 0.00 0 -ATOM 179 H 1 1 0.319 -5.673 4.632 0.00 0.00 0 -ATOM 180 H 1 1 1.197 -4.515 4.774 0.00 0.00 0 -ATOM 181 O 1 1 0.859 -2.732 1.235 0.00 0.00 0 -ATOM 182 H 1 1 1.188 -2.710 0.252 0.00 0.00 0 -ATOM 183 H 1 1 0.840 -3.686 1.411 0.00 0.00 0 -ATOM 184 O 1 1 -1.241 -1.431 2.100 0.00 0.00 0 -ATOM 185 H 1 1 -0.417 -1.762 1.702 0.00 0.00 0 -ATOM 186 H 1 1 -1.172 -0.475 1.890 0.00 0.00 0 -ATOM 187 O 1 1 1.071 -2.749 5.457 0.00 0.00 0 -ATOM 188 H 1 1 0.222 -2.220 5.215 0.00 0.00 0 -ATOM 189 H 1 1 1.756 -2.173 4.990 0.00 0.00 0 -ATOM 190 O 1 1 -1.145 -1.354 4.704 0.00 0.00 0 -ATOM 191 H 1 1 -1.216 -1.365 3.707 0.00 0.00 0 -ATOM 192 H 1 1 -1.078 -0.376 4.763 0.00 0.00 0 -ATOM 193 O 1 1 3.369 -6.968 1.322 0.00 0.00 0 -ATOM 194 H 1 1 4.274 -6.592 1.521 0.00 0.00 0 -ATOM 195 H 1 1 3.439 -7.850 1.716 0.00 0.00 0 -ATOM 196 O 1 1 5.615 -5.578 2.074 0.00 0.00 0 -ATOM 197 H 1 1 5.662 -5.468 3.047 0.00 0.00 0 -ATOM 198 H 1 1 5.403 -4.640 1.760 0.00 0.00 0 -ATOM 199 O 1 1 3.376 -6.375 5.081 0.00 0.00 0 -ATOM 200 H 1 1 2.594 -5.998 4.574 0.00 0.00 0 -ATOM 201 H 1 1 3.301 -7.394 4.940 0.00 0.00 0 -ATOM 202 O 1 1 5.913 -5.252 4.730 0.00 0.00 0 -ATOM 203 H 1 1 5.133 -5.739 5.008 0.00 0.00 0 -ATOM 204 H 1 1 5.542 -4.322 4.823 0.00 0.00 0 -ATOM 205 O 1 1 5.182 -3.025 1.413 0.00 0.00 0 -ATOM 206 H 1 1 5.952 -2.517 1.776 0.00 0.00 0 -ATOM 207 H 1 1 4.550 -2.352 1.811 0.00 0.00 0 -ATOM 208 O 1 1 3.057 -1.455 1.989 0.00 0.00 0 -ATOM 209 H 1 1 2.250 -1.910 1.704 0.00 0.00 0 -ATOM 210 H 1 1 2.890 -1.339 2.952 0.00 0.00 0 -ATOM 211 O 1 1 5.291 -2.546 4.991 0.00 0.00 0 -ATOM 212 H 1 1 5.463 -2.580 5.965 0.00 0.00 0 -ATOM 213 H 1 1 6.161 -2.064 4.771 0.00 0.00 0 -ATOM 214 O 1 1 2.994 -1.206 4.531 0.00 0.00 0 -ATOM 215 H 1 1 3.875 -1.608 4.741 0.00 0.00 0 -ATOM 216 H 1 1 3.061 -0.296 4.880 0.00 0.00 0 -ATOM 217 O 1 1 -5.621 1.132 1.427 0.00 0.00 0 -ATOM 218 H 1 1 -5.542 1.210 0.453 0.00 0.00 0 -ATOM 219 H 1 1 -6.497 1.624 1.572 0.00 0.00 0 -ATOM 220 O 1 1 -3.417 2.378 2.221 0.00 0.00 0 -ATOM 221 H 1 1 -4.237 1.829 1.934 0.00 0.00 0 -ATOM 222 H 1 1 -2.655 1.831 1.816 0.00 0.00 0 -ATOM 223 O 1 1 -5.692 1.259 5.261 0.00 0.00 0 -ATOM 224 H 1 1 -5.858 0.283 5.059 0.00 0.00 0 -ATOM 225 H 1 1 -6.556 1.702 4.988 0.00 0.00 0 -ATOM 226 O 1 1 -3.638 2.932 4.896 0.00 0.00 0 -ATOM 227 H 1 1 -3.503 2.613 3.920 0.00 0.00 0 -ATOM 228 H 1 1 -4.346 2.225 5.130 0.00 0.00 0 -ATOM 229 O 1 1 -3.455 5.204 1.722 0.00 0.00 0 -ATOM 230 H 1 1 -3.279 5.368 0.768 0.00 0.00 0 -ATOM 231 H 1 1 -3.402 4.220 1.898 0.00 0.00 0 -ATOM 232 O 1 1 -5.939 6.245 2.021 0.00 0.00 0 -ATOM 233 H 1 1 -5.028 6.020 1.775 0.00 0.00 0 -ATOM 234 H 1 1 -5.885 6.195 2.981 0.00 0.00 0 -ATOM 235 O 1 1 -3.280 5.377 5.536 0.00 0.00 0 -ATOM 236 H 1 1 -3.232 5.246 6.501 0.00 0.00 0 -ATOM 237 H 1 1 -3.447 4.425 5.209 0.00 0.00 0 -ATOM 238 O 1 1 -5.479 6.600 4.595 0.00 0.00 0 -ATOM 239 H 1 1 -5.321 7.619 4.793 0.00 0.00 0 -ATOM 240 H 1 1 -4.638 6.233 4.861 0.00 0.00 0 -ATOM 241 O 1 1 -1.365 1.051 1.242 0.00 0.00 0 -ATOM 242 H 1 1 -1.308 1.070 0.244 0.00 0.00 0 -ATOM 243 H 1 1 -0.547 1.715 1.462 0.00 0.00 0 -ATOM 244 O 1 1 1.006 2.300 1.883 0.00 0.00 0 -ATOM 245 H 1 1 0.992 2.302 2.860 0.00 0.00 0 -ATOM 246 H 1 1 1.818 1.832 1.750 0.00 0.00 0 -ATOM 247 O 1 1 -1.259 1.332 5.305 0.00 0.00 0 -ATOM 248 H 1 1 -1.847 2.130 5.229 0.00 0.00 0 -ATOM 249 H 1 1 -0.395 1.745 4.881 0.00 0.00 0 -ATOM 250 O 1 1 0.907 2.438 4.442 0.00 0.00 0 -ATOM 251 H 1 1 0.953 3.392 4.643 0.00 0.00 0 -ATOM 252 H 1 1 1.796 2.169 4.796 0.00 0.00 0 -ATOM 253 O 1 1 1.160 4.995 1.136 0.00 0.00 0 -ATOM 254 H 1 1 1.217 4.059 1.430 0.00 0.00 0 -ATOM 255 H 1 1 0.385 5.365 1.560 0.00 0.00 0 -ATOM 256 O 1 1 -1.034 6.696 2.015 0.00 0.00 0 -ATOM 257 H 1 1 -1.949 6.441 1.889 0.00 0.00 0 -ATOM 258 H 1 1 -1.103 6.822 2.949 0.00 0.00 0 -ATOM 259 O 1 1 0.908 5.066 5.131 0.00 0.00 0 -ATOM 260 H 1 1 1.021 5.052 6.137 0.00 0.00 0 -ATOM 261 H 1 1 1.654 5.728 4.958 0.00 0.00 0 -ATOM 262 O 1 1 -1.228 6.904 4.748 0.00 0.00 0 -ATOM 263 H 1 1 -2.079 6.473 4.999 0.00 0.00 0 -ATOM 264 H 1 1 -0.696 6.113 4.904 0.00 0.00 0 -ATOM 265 O 1 1 3.509 1.095 1.530 0.00 0.00 0 -ATOM 266 H 1 1 3.485 1.127 0.552 0.00 0.00 0 -ATOM 267 H 1 1 3.378 0.063 1.582 0.00 0.00 0 -ATOM 268 O 1 1 5.753 2.470 1.773 0.00 0.00 0 -ATOM 269 H 1 1 4.834 2.029 1.740 0.00 0.00 0 -ATOM 270 H 1 1 5.615 3.430 1.454 0.00 0.00 0 -ATOM 271 O 1 1 3.179 1.956 5.384 0.00 0.00 0 -ATOM 272 H 1 1 3.291 1.798 6.373 0.00 0.00 0 -ATOM 273 H 1 1 4.178 2.152 5.200 0.00 0.00 0 -ATOM 274 O 1 1 5.617 2.777 4.597 0.00 0.00 0 -ATOM 275 H 1 1 5.867 2.714 3.666 0.00 0.00 0 -ATOM 276 H 1 1 5.673 3.727 4.699 0.00 0.00 0 -ATOM 277 O 1 1 5.621 4.921 0.980 0.00 0.00 0 -ATOM 278 H 1 1 5.773 4.956 0.018 0.00 0.00 0 -ATOM 279 H 1 1 6.449 5.362 1.321 0.00 0.00 0 -ATOM 280 O 1 1 3.502 6.181 2.051 0.00 0.00 0 -ATOM 281 H 1 1 2.619 5.766 1.680 0.00 0.00 0 -ATOM 282 H 1 1 4.165 5.588 1.597 0.00 0.00 0 -ATOM 283 O 1 1 5.404 5.534 5.202 0.00 0.00 0 -ATOM 284 H 1 1 5.545 5.546 6.206 0.00 0.00 0 -ATOM 285 H 1 1 6.271 5.872 4.915 0.00 0.00 0 -ATOM 286 O 1 1 3.101 6.786 4.586 0.00 0.00 0 -ATOM 287 H 1 1 3.439 6.522 3.726 0.00 0.00 0 -ATOM 288 H 1 1 3.801 6.303 5.183 0.00 0.00 0 -END -TITLE Step: 920 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.063 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.505 -6.786 -5.317 0.00 0.00 0 -ATOM 2 H 1 1 -4.738 -6.176 -5.004 0.00 0.00 0 -ATOM 3 H 1 1 -6.203 -6.232 -4.990 0.00 0.00 0 -ATOM 4 O 1 1 -3.627 -5.150 -4.575 0.00 0.00 0 -ATOM 5 H 1 1 -3.167 -5.088 -3.742 0.00 0.00 0 -ATOM 6 H 1 1 -3.621 -4.216 -4.760 0.00 0.00 0 -ATOM 7 O 1 1 -5.226 -6.499 -1.085 0.00 0.00 0 -ATOM 8 H 1 1 -6.008 -5.986 -1.316 0.00 0.00 0 -ATOM 9 H 1 1 -5.445 -6.546 -0.071 0.00 0.00 0 -ATOM 10 O 1 1 -3.076 -5.145 -1.969 0.00 0.00 0 -ATOM 11 H 1 1 -3.837 -5.811 -1.652 0.00 0.00 0 -ATOM 12 H 1 1 -3.443 -4.255 -1.760 0.00 0.00 0 -ATOM 13 O 1 1 -3.679 -2.435 -5.211 0.00 0.00 0 -ATOM 14 H 1 1 -2.833 -2.068 -4.932 0.00 0.00 0 -ATOM 15 H 1 1 -3.729 -2.251 -6.148 0.00 0.00 0 -ATOM 16 O 1 1 -5.814 -1.014 -4.520 0.00 0.00 0 -ATOM 17 H 1 1 -5.061 -1.609 -4.540 0.00 0.00 0 -ATOM 18 H 1 1 -5.804 -1.020 -3.494 0.00 0.00 0 -ATOM 19 O 1 1 -3.598 -2.433 -1.389 0.00 0.00 0 -ATOM 20 H 1 1 -2.671 -2.101 -1.630 0.00 0.00 0 -ATOM 21 H 1 1 -3.657 -2.330 -0.371 0.00 0.00 0 -ATOM 22 O 1 1 -5.850 -1.184 -1.966 0.00 0.00 0 -ATOM 23 H 1 1 -4.988 -1.627 -1.742 0.00 0.00 0 -ATOM 24 H 1 1 -6.441 -1.861 -1.588 0.00 0.00 0 -ATOM 25 O 1 1 -1.149 -6.491 -5.106 0.00 0.00 0 -ATOM 26 H 1 1 -2.039 -6.091 -4.936 0.00 0.00 0 -ATOM 27 H 1 1 -1.096 -6.399 -6.079 0.00 0.00 0 -ATOM 28 O 1 1 1.314 -5.172 -4.692 0.00 0.00 0 -ATOM 29 H 1 1 0.455 -5.753 -4.785 0.00 0.00 0 -ATOM 30 H 1 1 1.495 -5.130 -3.778 0.00 0.00 0 -ATOM 31 O 1 1 -0.812 -6.464 -1.705 0.00 0.00 0 -ATOM 32 H 1 1 -1.659 -5.935 -1.907 0.00 0.00 0 -ATOM 33 H 1 1 -0.966 -6.422 -0.674 0.00 0.00 0 -ATOM 34 O 1 1 1.405 -5.272 -2.088 0.00 0.00 0 -ATOM 35 H 1 1 0.531 -5.704 -1.923 0.00 0.00 0 -ATOM 36 H 1 1 2.065 -5.919 -1.818 0.00 0.00 0 -ATOM 37 O 1 1 1.002 -2.605 -4.901 0.00 0.00 0 -ATOM 38 H 1 1 1.022 -3.566 -4.811 0.00 0.00 0 -ATOM 39 H 1 1 1.083 -2.715 -5.891 0.00 0.00 0 -ATOM 40 O 1 1 -1.400 -1.407 -4.455 0.00 0.00 0 -ATOM 41 H 1 1 -0.492 -1.827 -4.574 0.00 0.00 0 -ATOM 42 H 1 1 -1.462 -1.451 -3.492 0.00 0.00 0 -ATOM 43 O 1 1 1.296 -2.702 -1.268 0.00 0.00 0 -ATOM 44 H 1 1 1.462 -3.621 -1.740 0.00 0.00 0 -ATOM 45 H 1 1 2.029 -2.161 -1.650 0.00 0.00 0 -ATOM 46 O 1 1 -1.166 -1.480 -1.929 0.00 0.00 0 -ATOM 47 H 1 1 -0.341 -1.931 -1.690 0.00 0.00 0 -ATOM 48 H 1 1 -0.955 -0.592 -1.644 0.00 0.00 0 -ATOM 49 O 1 1 3.829 -6.060 -5.358 0.00 0.00 0 -ATOM 50 H 1 1 2.938 -5.571 -5.208 0.00 0.00 0 -ATOM 51 H 1 1 3.760 -6.139 -6.361 0.00 0.00 0 -ATOM 52 O 1 1 6.019 -5.129 -4.558 0.00 0.00 0 -ATOM 53 H 1 1 5.117 -5.488 -4.894 0.00 0.00 0 -ATOM 54 H 1 1 6.060 -4.288 -5.107 0.00 0.00 0 -ATOM 55 O 1 1 3.530 -6.780 -1.272 0.00 0.00 0 -ATOM 56 H 1 1 3.577 -7.788 -1.434 0.00 0.00 0 -ATOM 57 H 1 1 3.423 -6.856 -0.334 0.00 0.00 0 -ATOM 58 O 1 1 6.057 -5.450 -2.029 0.00 0.00 0 -ATOM 59 H 1 1 6.061 -5.303 -3.004 0.00 0.00 0 -ATOM 60 H 1 1 5.255 -6.019 -1.952 0.00 0.00 0 -ATOM 61 O 1 1 5.661 -2.380 -5.548 0.00 0.00 0 -ATOM 62 H 1 1 6.340 -1.828 -5.140 0.00 0.00 0 -ATOM 63 H 1 1 4.897 -1.771 -5.217 0.00 0.00 0 -ATOM 64 O 1 1 3.293 -1.209 -4.583 0.00 0.00 0 -ATOM 65 H 1 1 2.386 -1.506 -4.696 0.00 0.00 0 -ATOM 66 H 1 1 3.364 -1.241 -3.573 0.00 0.00 0 -ATOM 67 O 1 1 6.101 -3.045 -1.155 0.00 0.00 0 -ATOM 68 H 1 1 6.150 -4.041 -1.446 0.00 0.00 0 -ATOM 69 H 1 1 5.769 -3.166 -0.236 0.00 0.00 0 -ATOM 70 O 1 1 3.456 -1.367 -2.029 0.00 0.00 0 -ATOM 71 H 1 1 4.205 -1.743 -1.652 0.00 0.00 0 -ATOM 72 H 1 1 3.578 -0.438 -1.646 0.00 0.00 0 -ATOM 73 O 1 1 -5.832 1.551 -5.208 0.00 0.00 0 -ATOM 74 H 1 1 -5.850 0.619 -4.832 0.00 0.00 0 -ATOM 75 H 1 1 -5.706 1.386 -6.153 0.00 0.00 0 -ATOM 76 O 1 1 -3.503 2.906 -4.362 0.00 0.00 0 -ATOM 77 H 1 1 -4.244 2.304 -4.640 0.00 0.00 0 -ATOM 78 H 1 1 -2.706 2.346 -4.649 0.00 0.00 0 -ATOM 79 O 1 1 -5.660 1.385 -1.157 0.00 0.00 0 -ATOM 80 H 1 1 -5.815 0.453 -1.531 0.00 0.00 0 -ATOM 81 H 1 1 -6.494 1.752 -1.585 0.00 0.00 0 -ATOM 82 O 1 1 -3.202 2.889 -1.803 0.00 0.00 0 -ATOM 83 H 1 1 -3.377 2.778 -2.729 0.00 0.00 0 -ATOM 84 H 1 1 -4.005 2.435 -1.483 0.00 0.00 0 -ATOM 85 O 1 1 -3.098 5.426 -4.990 0.00 0.00 0 -ATOM 86 H 1 1 -3.330 4.604 -4.534 0.00 0.00 0 -ATOM 87 H 1 1 -3.974 5.863 -4.807 0.00 0.00 0 -ATOM 88 O 1 1 -5.390 6.432 -4.475 0.00 0.00 0 -ATOM 89 H 1 1 -5.367 7.377 -4.818 0.00 0.00 0 -ATOM 90 H 1 1 -5.507 6.553 -3.453 0.00 0.00 0 -ATOM 91 O 1 1 -3.138 5.466 -0.893 0.00 0.00 0 -ATOM 92 H 1 1 -3.108 4.588 -1.330 0.00 0.00 0 -ATOM 93 H 1 1 -2.334 5.806 -1.220 0.00 0.00 0 -ATOM 94 O 1 1 -5.528 6.614 -1.892 0.00 0.00 0 -ATOM 95 H 1 1 -5.317 7.539 -1.646 0.00 0.00 0 -ATOM 96 H 1 1 -4.818 6.183 -1.385 0.00 0.00 0 -ATOM 97 O 1 1 -1.500 1.260 -5.215 0.00 0.00 0 -ATOM 98 H 1 1 -1.576 0.283 -5.026 0.00 0.00 0 -ATOM 99 H 1 1 -1.486 1.176 -6.215 0.00 0.00 0 -ATOM 100 O 1 1 1.103 2.591 -4.687 0.00 0.00 0 -ATOM 101 H 1 1 0.277 2.165 -5.017 0.00 0.00 0 -ATOM 102 H 1 1 1.136 3.480 -5.048 0.00 0.00 0 -ATOM 103 O 1 1 -1.129 1.200 -1.270 0.00 0.00 0 -ATOM 104 H 1 1 -1.825 1.751 -1.610 0.00 0.00 0 -ATOM 105 H 1 1 -0.320 1.634 -1.684 0.00 0.00 0 -ATOM 106 O 1 1 1.373 2.366 -2.237 0.00 0.00 0 -ATOM 107 H 1 1 1.169 2.451 -3.288 0.00 0.00 0 -ATOM 108 H 1 1 1.406 3.325 -2.009 0.00 0.00 0 -ATOM 109 O 1 1 1.152 5.246 -5.381 0.00 0.00 0 -ATOM 110 H 1 1 0.321 5.725 -4.964 0.00 0.00 0 -ATOM 111 H 1 1 1.847 5.779 -4.999 0.00 0.00 0 -ATOM 112 O 1 1 -0.897 6.559 -4.555 0.00 0.00 0 -ATOM 113 H 1 1 -1.045 7.394 -4.938 0.00 0.00 0 -ATOM 114 H 1 1 -1.772 6.185 -4.747 0.00 0.00 0 -ATOM 115 O 1 1 1.455 4.995 -1.455 0.00 0.00 0 -ATOM 116 H 1 1 0.777 5.650 -1.680 0.00 0.00 0 -ATOM 117 H 1 1 1.167 4.892 -0.501 0.00 0.00 0 -ATOM 118 O 1 1 -0.598 6.535 -1.956 0.00 0.00 0 -ATOM 119 H 1 1 -0.724 7.554 -1.879 0.00 0.00 0 -ATOM 120 H 1 1 -0.677 6.472 -2.980 0.00 0.00 0 -ATOM 121 O 1 1 3.535 1.356 -5.202 0.00 0.00 0 -ATOM 122 H 1 1 3.511 0.371 -4.974 0.00 0.00 0 -ATOM 123 H 1 1 2.595 1.648 -5.121 0.00 0.00 0 -ATOM 124 O 1 1 5.594 2.929 -4.715 0.00 0.00 0 -ATOM 125 H 1 1 6.440 2.378 -4.844 0.00 0.00 0 -ATOM 126 H 1 1 4.890 2.292 -5.015 0.00 0.00 0 -ATOM 127 O 1 1 3.517 0.992 -1.153 0.00 0.00 0 -ATOM 128 H 1 1 2.770 1.440 -1.616 0.00 0.00 0 -ATOM 129 H 1 1 4.245 1.586 -1.442 0.00 0.00 0 -ATOM 130 O 1 1 5.555 2.445 -2.090 0.00 0.00 0 -ATOM 131 H 1 1 5.510 2.568 -3.128 0.00 0.00 0 -ATOM 132 H 1 1 5.728 3.444 -1.837 0.00 0.00 0 -ATOM 133 O 1 1 5.700 5.501 -5.305 0.00 0.00 0 -ATOM 134 H 1 1 6.638 5.790 -5.049 0.00 0.00 0 -ATOM 135 H 1 1 5.572 4.585 -4.983 0.00 0.00 0 -ATOM 136 O 1 1 3.503 6.802 -4.451 0.00 0.00 0 -ATOM 137 H 1 1 3.581 7.655 -4.869 0.00 0.00 0 -ATOM 138 H 1 1 4.250 6.385 -4.834 0.00 0.00 0 -ATOM 139 O 1 1 5.771 4.946 -1.731 0.00 0.00 0 -ATOM 140 H 1 1 6.474 5.623 -1.811 0.00 0.00 0 -ATOM 141 H 1 1 4.976 5.498 -1.863 0.00 0.00 0 -ATOM 142 O 1 1 3.568 6.429 -1.916 0.00 0.00 0 -ATOM 143 H 1 1 2.813 5.804 -1.808 0.00 0.00 0 -ATOM 144 H 1 1 3.542 6.667 -2.901 0.00 0.00 0 -ATOM 145 O 1 1 -5.698 -6.698 1.431 0.00 0.00 0 -ATOM 146 H 1 1 -6.545 -6.307 1.810 0.00 0.00 0 -ATOM 147 H 1 1 -5.872 -7.583 1.807 0.00 0.00 0 -ATOM 148 O 1 1 -3.507 -5.115 1.606 0.00 0.00 0 -ATOM 149 H 1 1 -4.288 -5.687 1.464 0.00 0.00 0 -ATOM 150 H 1 1 -2.772 -5.586 1.150 0.00 0.00 0 -ATOM 151 O 1 1 -5.256 -6.407 5.104 0.00 0.00 0 -ATOM 152 H 1 1 -5.203 -6.539 6.058 0.00 0.00 0 -ATOM 153 H 1 1 -6.107 -5.867 5.022 0.00 0.00 0 -ATOM 154 O 1 1 -3.256 -5.044 4.304 0.00 0.00 0 -ATOM 155 H 1 1 -3.279 -5.003 3.298 0.00 0.00 0 -ATOM 156 H 1 1 -4.020 -5.731 4.453 0.00 0.00 0 -ATOM 157 O 1 1 -3.619 -2.337 1.278 0.00 0.00 0 -ATOM 158 H 1 1 -3.471 -3.289 1.456 0.00 0.00 0 -ATOM 159 H 1 1 -2.821 -1.911 1.555 0.00 0.00 0 -ATOM 160 O 1 1 -6.122 -1.543 2.105 0.00 0.00 0 -ATOM 161 H 1 1 -5.282 -1.888 1.684 0.00 0.00 0 -ATOM 162 H 1 1 -5.961 -0.569 1.865 0.00 0.00 0 -ATOM 163 O 1 1 -3.574 -2.459 5.161 0.00 0.00 0 -ATOM 164 H 1 1 -3.484 -3.408 4.995 0.00 0.00 0 -ATOM 165 H 1 1 -2.644 -2.120 4.947 0.00 0.00 0 -ATOM 166 O 1 1 -5.920 -1.254 4.607 0.00 0.00 0 -ATOM 167 H 1 1 -5.963 -1.488 3.605 0.00 0.00 0 -ATOM 168 H 1 1 -5.108 -1.662 4.902 0.00 0.00 0 -ATOM 169 O 1 1 -1.014 -6.388 0.882 0.00 0.00 0 -ATOM 170 H 1 1 -0.175 -5.981 1.250 0.00 0.00 0 -ATOM 171 H 1 1 -0.851 -7.308 1.162 0.00 0.00 0 -ATOM 172 O 1 1 1.275 -5.316 1.754 0.00 0.00 0 -ATOM 173 H 1 1 1.330 -5.287 2.765 0.00 0.00 0 -ATOM 174 H 1 1 1.997 -5.908 1.603 0.00 0.00 0 -ATOM 175 O 1 1 -1.047 -6.236 5.216 0.00 0.00 0 -ATOM 176 H 1 1 -1.886 -5.762 4.871 0.00 0.00 0 -ATOM 177 H 1 1 -1.080 -7.266 4.914 0.00 0.00 0 -ATOM 178 O 1 1 1.147 -5.324 4.216 0.00 0.00 0 -ATOM 179 H 1 1 0.312 -5.633 4.641 0.00 0.00 0 -ATOM 180 H 1 1 1.165 -4.536 4.772 0.00 0.00 0 -ATOM 181 O 1 1 0.860 -2.733 1.229 0.00 0.00 0 -ATOM 182 H 1 1 1.139 -2.757 0.298 0.00 0.00 0 -ATOM 183 H 1 1 0.901 -3.713 1.373 0.00 0.00 0 -ATOM 184 O 1 1 -1.236 -1.426 2.089 0.00 0.00 0 -ATOM 185 H 1 1 -0.343 -1.792 1.759 0.00 0.00 0 -ATOM 186 H 1 1 -1.213 -0.455 1.865 0.00 0.00 0 -ATOM 187 O 1 1 1.073 -2.741 5.450 0.00 0.00 0 -ATOM 188 H 1 1 0.217 -2.248 5.233 0.00 0.00 0 -ATOM 189 H 1 1 1.769 -2.193 4.978 0.00 0.00 0 -ATOM 190 O 1 1 -1.143 -1.342 4.707 0.00 0.00 0 -ATOM 191 H 1 1 -1.141 -1.425 3.706 0.00 0.00 0 -ATOM 192 H 1 1 -1.109 -0.373 4.813 0.00 0.00 0 -ATOM 193 O 1 1 3.379 -6.959 1.320 0.00 0.00 0 -ATOM 194 H 1 1 4.224 -6.659 1.554 0.00 0.00 0 -ATOM 195 H 1 1 3.460 -7.834 1.734 0.00 0.00 0 -ATOM 196 O 1 1 5.619 -5.573 2.068 0.00 0.00 0 -ATOM 197 H 1 1 5.646 -5.475 3.069 0.00 0.00 0 -ATOM 198 H 1 1 5.388 -4.651 1.712 0.00 0.00 0 -ATOM 199 O 1 1 3.382 -6.379 5.083 0.00 0.00 0 -ATOM 200 H 1 1 2.628 -6.050 4.603 0.00 0.00 0 -ATOM 201 H 1 1 3.280 -7.360 4.906 0.00 0.00 0 -ATOM 202 O 1 1 5.919 -5.252 4.715 0.00 0.00 0 -ATOM 203 H 1 1 5.149 -5.716 4.962 0.00 0.00 0 -ATOM 204 H 1 1 5.554 -4.324 4.824 0.00 0.00 0 -ATOM 205 O 1 1 5.202 -3.025 1.426 0.00 0.00 0 -ATOM 206 H 1 1 5.948 -2.513 1.716 0.00 0.00 0 -ATOM 207 H 1 1 4.561 -2.398 1.727 0.00 0.00 0 -ATOM 208 O 1 1 3.044 -1.456 1.990 0.00 0.00 0 -ATOM 209 H 1 1 2.265 -2.004 1.662 0.00 0.00 0 -ATOM 210 H 1 1 2.901 -1.309 2.943 0.00 0.00 0 -ATOM 211 O 1 1 5.292 -2.552 4.971 0.00 0.00 0 -ATOM 212 H 1 1 5.459 -2.581 5.971 0.00 0.00 0 -ATOM 213 H 1 1 6.126 -2.015 4.811 0.00 0.00 0 -ATOM 214 O 1 1 3.001 -1.211 4.519 0.00 0.00 0 -ATOM 215 H 1 1 3.888 -1.678 4.761 0.00 0.00 0 -ATOM 216 H 1 1 3.095 -0.324 4.894 0.00 0.00 0 -ATOM 217 O 1 1 -5.633 1.131 1.417 0.00 0.00 0 -ATOM 218 H 1 1 -5.557 1.227 0.470 0.00 0.00 0 -ATOM 219 H 1 1 -6.439 1.586 1.542 0.00 0.00 0 -ATOM 220 O 1 1 -3.415 2.381 2.225 0.00 0.00 0 -ATOM 221 H 1 1 -4.226 1.842 1.936 0.00 0.00 0 -ATOM 222 H 1 1 -2.688 1.799 1.879 0.00 0.00 0 -ATOM 223 O 1 1 -5.701 1.271 5.256 0.00 0.00 0 -ATOM 224 H 1 1 -5.897 0.338 5.080 0.00 0.00 0 -ATOM 225 H 1 1 -6.527 1.742 4.932 0.00 0.00 0 -ATOM 226 O 1 1 -3.637 2.920 4.888 0.00 0.00 0 -ATOM 227 H 1 1 -3.506 2.667 3.930 0.00 0.00 0 -ATOM 228 H 1 1 -4.345 2.208 5.171 0.00 0.00 0 -ATOM 229 O 1 1 -3.469 5.200 1.712 0.00 0.00 0 -ATOM 230 H 1 1 -3.353 5.366 0.717 0.00 0.00 0 -ATOM 231 H 1 1 -3.395 4.260 1.848 0.00 0.00 0 -ATOM 232 O 1 1 -5.934 6.254 2.006 0.00 0.00 0 -ATOM 233 H 1 1 -5.018 6.002 1.814 0.00 0.00 0 -ATOM 234 H 1 1 -5.920 6.203 2.970 0.00 0.00 0 -ATOM 235 O 1 1 -3.295 5.372 5.524 0.00 0.00 0 -ATOM 236 H 1 1 -3.201 5.289 6.457 0.00 0.00 0 -ATOM 237 H 1 1 -3.446 4.439 5.251 0.00 0.00 0 -ATOM 238 O 1 1 -5.484 6.598 4.577 0.00 0.00 0 -ATOM 239 H 1 1 -5.346 7.590 4.789 0.00 0.00 0 -ATOM 240 H 1 1 -4.583 6.176 4.856 0.00 0.00 0 -ATOM 241 O 1 1 -1.358 1.068 1.234 0.00 0.00 0 -ATOM 242 H 1 1 -1.287 1.119 0.224 0.00 0.00 0 -ATOM 243 H 1 1 -0.606 1.632 1.472 0.00 0.00 0 -ATOM 244 O 1 1 1.009 2.293 1.878 0.00 0.00 0 -ATOM 245 H 1 1 1.010 2.304 2.909 0.00 0.00 0 -ATOM 246 H 1 1 1.863 1.888 1.799 0.00 0.00 0 -ATOM 247 O 1 1 -1.263 1.330 5.301 0.00 0.00 0 -ATOM 248 H 1 1 -1.887 2.076 5.272 0.00 0.00 0 -ATOM 249 H 1 1 -0.428 1.788 4.892 0.00 0.00 0 -ATOM 250 O 1 1 0.914 2.450 4.427 0.00 0.00 0 -ATOM 251 H 1 1 0.896 3.389 4.713 0.00 0.00 0 -ATOM 252 H 1 1 1.826 2.188 4.774 0.00 0.00 0 -ATOM 253 O 1 1 1.163 4.993 1.134 0.00 0.00 0 -ATOM 254 H 1 1 1.206 4.037 1.387 0.00 0.00 0 -ATOM 255 H 1 1 0.391 5.400 1.556 0.00 0.00 0 -ATOM 256 O 1 1 -1.020 6.707 2.008 0.00 0.00 0 -ATOM 257 H 1 1 -1.917 6.429 1.898 0.00 0.00 0 -ATOM 258 H 1 1 -1.073 6.774 2.990 0.00 0.00 0 -ATOM 259 O 1 1 0.885 5.066 5.130 0.00 0.00 0 -ATOM 260 H 1 1 0.999 5.056 6.115 0.00 0.00 0 -ATOM 261 H 1 1 1.620 5.668 4.898 0.00 0.00 0 -ATOM 262 O 1 1 -1.235 6.907 4.747 0.00 0.00 0 -ATOM 263 H 1 1 -2.054 6.445 4.977 0.00 0.00 0 -ATOM 264 H 1 1 -0.671 6.178 4.851 0.00 0.00 0 -ATOM 265 O 1 1 3.492 1.080 1.530 0.00 0.00 0 -ATOM 266 H 1 1 3.558 1.106 0.571 0.00 0.00 0 -ATOM 267 H 1 1 3.390 0.066 1.632 0.00 0.00 0 -ATOM 268 O 1 1 5.753 2.457 1.771 0.00 0.00 0 -ATOM 269 H 1 1 4.831 2.086 1.718 0.00 0.00 0 -ATOM 270 H 1 1 5.630 3.395 1.445 0.00 0.00 0 -ATOM 271 O 1 1 3.186 1.949 5.394 0.00 0.00 0 -ATOM 272 H 1 1 3.298 1.840 6.356 0.00 0.00 0 -ATOM 273 H 1 1 4.143 2.173 5.186 0.00 0.00 0 -ATOM 274 O 1 1 5.614 2.785 4.586 0.00 0.00 0 -ATOM 275 H 1 1 5.849 2.730 3.612 0.00 0.00 0 -ATOM 276 H 1 1 5.663 3.736 4.662 0.00 0.00 0 -ATOM 277 O 1 1 5.615 4.937 0.977 0.00 0.00 0 -ATOM 278 H 1 1 5.765 4.981 -0.058 0.00 0.00 0 -ATOM 279 H 1 1 6.473 5.388 1.316 0.00 0.00 0 -ATOM 280 O 1 1 3.496 6.192 2.064 0.00 0.00 0 -ATOM 281 H 1 1 2.669 5.793 1.669 0.00 0.00 0 -ATOM 282 H 1 1 4.103 5.584 1.579 0.00 0.00 0 -ATOM 283 O 1 1 5.402 5.525 5.192 0.00 0.00 0 -ATOM 284 H 1 1 5.528 5.545 6.190 0.00 0.00 0 -ATOM 285 H 1 1 6.290 5.790 4.911 0.00 0.00 0 -ATOM 286 O 1 1 3.097 6.791 4.582 0.00 0.00 0 -ATOM 287 H 1 1 3.482 6.561 3.713 0.00 0.00 0 -ATOM 288 H 1 1 3.752 6.339 5.173 0.00 0.00 0 -END -TITLE Step: 930 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.051 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.506 -6.782 -5.295 0.00 0.00 0 -ATOM 2 H 1 1 -4.712 -6.178 -5.005 0.00 0.00 0 -ATOM 3 H 1 1 -6.210 -6.165 -5.049 0.00 0.00 0 -ATOM 4 O 1 1 -3.624 -5.180 -4.571 0.00 0.00 0 -ATOM 5 H 1 1 -3.168 -5.048 -3.693 0.00 0.00 0 -ATOM 6 H 1 1 -3.631 -4.212 -4.778 0.00 0.00 0 -ATOM 7 O 1 1 -5.221 -6.506 -1.075 0.00 0.00 0 -ATOM 8 H 1 1 -6.020 -6.001 -1.306 0.00 0.00 0 -ATOM 9 H 1 1 -5.420 -6.566 -0.101 0.00 0.00 0 -ATOM 10 O 1 1 -3.069 -5.150 -1.973 0.00 0.00 0 -ATOM 11 H 1 1 -3.777 -5.832 -1.662 0.00 0.00 0 -ATOM 12 H 1 1 -3.425 -4.240 -1.771 0.00 0.00 0 -ATOM 13 O 1 1 -3.678 -2.437 -5.199 0.00 0.00 0 -ATOM 14 H 1 1 -2.811 -2.031 -4.932 0.00 0.00 0 -ATOM 15 H 1 1 -3.727 -2.316 -6.165 0.00 0.00 0 -ATOM 16 O 1 1 -5.814 -1.024 -4.508 0.00 0.00 0 -ATOM 17 H 1 1 -5.027 -1.661 -4.579 0.00 0.00 0 -ATOM 18 H 1 1 -5.792 -1.036 -3.500 0.00 0.00 0 -ATOM 19 O 1 1 -3.595 -2.441 -1.375 0.00 0.00 0 -ATOM 20 H 1 1 -2.671 -2.099 -1.586 0.00 0.00 0 -ATOM 21 H 1 1 -3.668 -2.307 -0.407 0.00 0.00 0 -ATOM 22 O 1 1 -5.847 -1.197 -1.960 0.00 0.00 0 -ATOM 23 H 1 1 -4.990 -1.625 -1.801 0.00 0.00 0 -ATOM 24 H 1 1 -6.496 -1.896 -1.627 0.00 0.00 0 -ATOM 25 O 1 1 -1.148 -6.478 -5.097 0.00 0.00 0 -ATOM 26 H 1 1 -2.026 -6.071 -4.957 0.00 0.00 0 -ATOM 27 H 1 1 -1.090 -6.442 -6.070 0.00 0.00 0 -ATOM 28 O 1 1 1.321 -5.181 -4.688 0.00 0.00 0 -ATOM 29 H 1 1 0.500 -5.703 -4.787 0.00 0.00 0 -ATOM 30 H 1 1 1.482 -5.174 -3.690 0.00 0.00 0 -ATOM 31 O 1 1 -0.802 -6.460 -1.716 0.00 0.00 0 -ATOM 32 H 1 1 -1.647 -5.959 -1.948 0.00 0.00 0 -ATOM 33 H 1 1 -0.933 -6.381 -0.744 0.00 0.00 0 -ATOM 34 O 1 1 1.404 -5.265 -2.093 0.00 0.00 0 -ATOM 35 H 1 1 0.548 -5.749 -1.915 0.00 0.00 0 -ATOM 36 H 1 1 2.085 -5.919 -1.816 0.00 0.00 0 -ATOM 37 O 1 1 0.989 -2.598 -4.912 0.00 0.00 0 -ATOM 38 H 1 1 1.018 -3.604 -4.757 0.00 0.00 0 -ATOM 39 H 1 1 1.050 -2.711 -5.875 0.00 0.00 0 -ATOM 40 O 1 1 -1.397 -1.419 -4.463 0.00 0.00 0 -ATOM 41 H 1 1 -0.535 -1.805 -4.616 0.00 0.00 0 -ATOM 42 H 1 1 -1.385 -1.427 -3.505 0.00 0.00 0 -ATOM 43 O 1 1 1.278 -2.691 -1.277 0.00 0.00 0 -ATOM 44 H 1 1 1.482 -3.586 -1.710 0.00 0.00 0 -ATOM 45 H 1 1 1.996 -2.158 -1.627 0.00 0.00 0 -ATOM 46 O 1 1 -1.166 -1.470 -1.929 0.00 0.00 0 -ATOM 47 H 1 1 -0.337 -1.984 -1.635 0.00 0.00 0 -ATOM 48 H 1 1 -1.018 -0.568 -1.642 0.00 0.00 0 -ATOM 49 O 1 1 3.832 -6.056 -5.359 0.00 0.00 0 -ATOM 50 H 1 1 3.009 -5.574 -5.174 0.00 0.00 0 -ATOM 51 H 1 1 3.752 -6.134 -6.296 0.00 0.00 0 -ATOM 52 O 1 1 6.013 -5.119 -4.557 0.00 0.00 0 -ATOM 53 H 1 1 5.152 -5.477 -4.881 0.00 0.00 0 -ATOM 54 H 1 1 6.003 -4.260 -5.036 0.00 0.00 0 -ATOM 55 O 1 1 3.543 -6.774 -1.278 0.00 0.00 0 -ATOM 56 H 1 1 3.626 -7.810 -1.413 0.00 0.00 0 -ATOM 57 H 1 1 3.417 -6.791 -0.292 0.00 0.00 0 -ATOM 58 O 1 1 6.057 -5.455 -2.024 0.00 0.00 0 -ATOM 59 H 1 1 6.058 -5.271 -3.038 0.00 0.00 0 -ATOM 60 H 1 1 5.181 -5.981 -1.929 0.00 0.00 0 -ATOM 61 O 1 1 5.649 -2.389 -5.532 0.00 0.00 0 -ATOM 62 H 1 1 6.351 -1.854 -5.099 0.00 0.00 0 -ATOM 63 H 1 1 4.869 -1.858 -5.176 0.00 0.00 0 -ATOM 64 O 1 1 3.292 -1.218 -4.594 0.00 0.00 0 -ATOM 65 H 1 1 2.356 -1.574 -4.710 0.00 0.00 0 -ATOM 66 H 1 1 3.370 -1.259 -3.506 0.00 0.00 0 -ATOM 67 O 1 1 6.098 -3.060 -1.160 0.00 0.00 0 -ATOM 68 H 1 1 6.031 -4.017 -1.478 0.00 0.00 0 -ATOM 69 H 1 1 5.726 -3.137 -0.180 0.00 0.00 0 -ATOM 70 O 1 1 3.461 -1.373 -2.030 0.00 0.00 0 -ATOM 71 H 1 1 4.196 -1.814 -1.621 0.00 0.00 0 -ATOM 72 H 1 1 3.576 -0.420 -1.644 0.00 0.00 0 -ATOM 73 O 1 1 -5.819 1.548 -5.203 0.00 0.00 0 -ATOM 74 H 1 1 -5.814 0.607 -4.862 0.00 0.00 0 -ATOM 75 H 1 1 -5.713 1.432 -6.150 0.00 0.00 0 -ATOM 76 O 1 1 -3.505 2.898 -4.366 0.00 0.00 0 -ATOM 77 H 1 1 -4.302 2.302 -4.584 0.00 0.00 0 -ATOM 78 H 1 1 -2.744 2.358 -4.700 0.00 0.00 0 -ATOM 79 O 1 1 -5.646 1.370 -1.159 0.00 0.00 0 -ATOM 80 H 1 1 -5.735 0.458 -1.528 0.00 0.00 0 -ATOM 81 H 1 1 -6.422 1.751 -1.607 0.00 0.00 0 -ATOM 82 O 1 1 -3.212 2.872 -1.794 0.00 0.00 0 -ATOM 83 H 1 1 -3.313 2.777 -2.782 0.00 0.00 0 -ATOM 84 H 1 1 -4.031 2.457 -1.441 0.00 0.00 0 -ATOM 85 O 1 1 -3.096 5.427 -4.987 0.00 0.00 0 -ATOM 86 H 1 1 -3.321 4.587 -4.537 0.00 0.00 0 -ATOM 87 H 1 1 -3.990 5.868 -4.796 0.00 0.00 0 -ATOM 88 O 1 1 -5.383 6.435 -4.454 0.00 0.00 0 -ATOM 89 H 1 1 -5.410 7.413 -4.772 0.00 0.00 0 -ATOM 90 H 1 1 -5.569 6.623 -3.449 0.00 0.00 0 -ATOM 91 O 1 1 -3.142 5.467 -0.891 0.00 0.00 0 -ATOM 92 H 1 1 -3.094 4.617 -1.339 0.00 0.00 0 -ATOM 93 H 1 1 -2.307 5.838 -1.260 0.00 0.00 0 -ATOM 94 O 1 1 -5.533 6.610 -1.881 0.00 0.00 0 -ATOM 95 H 1 1 -5.350 7.531 -1.600 0.00 0.00 0 -ATOM 96 H 1 1 -4.782 6.203 -1.403 0.00 0.00 0 -ATOM 97 O 1 1 -1.502 1.259 -5.196 0.00 0.00 0 -ATOM 98 H 1 1 -1.541 0.304 -5.049 0.00 0.00 0 -ATOM 99 H 1 1 -1.533 1.191 -6.189 0.00 0.00 0 -ATOM 100 O 1 1 1.108 2.597 -4.695 0.00 0.00 0 -ATOM 101 H 1 1 0.334 2.176 -4.995 0.00 0.00 0 -ATOM 102 H 1 1 1.120 3.501 -5.045 0.00 0.00 0 -ATOM 103 O 1 1 -1.127 1.207 -1.267 0.00 0.00 0 -ATOM 104 H 1 1 -1.888 1.755 -1.568 0.00 0.00 0 -ATOM 105 H 1 1 -0.329 1.597 -1.647 0.00 0.00 0 -ATOM 106 O 1 1 1.377 2.372 -2.222 0.00 0.00 0 -ATOM 107 H 1 1 1.211 2.479 -3.228 0.00 0.00 0 -ATOM 108 H 1 1 1.318 3.353 -1.969 0.00 0.00 0 -ATOM 109 O 1 1 1.144 5.238 -5.382 0.00 0.00 0 -ATOM 110 H 1 1 0.323 5.757 -5.011 0.00 0.00 0 -ATOM 111 H 1 1 1.867 5.851 -4.982 0.00 0.00 0 -ATOM 112 O 1 1 -0.887 6.554 -4.556 0.00 0.00 0 -ATOM 113 H 1 1 -1.009 7.429 -4.956 0.00 0.00 0 -ATOM 114 H 1 1 -1.783 6.144 -4.773 0.00 0.00 0 -ATOM 115 O 1 1 1.457 4.999 -1.463 0.00 0.00 0 -ATOM 116 H 1 1 0.765 5.670 -1.658 0.00 0.00 0 -ATOM 117 H 1 1 1.188 4.902 -0.521 0.00 0.00 0 -ATOM 118 O 1 1 -0.615 6.548 -1.945 0.00 0.00 0 -ATOM 119 H 1 1 -0.692 7.537 -1.864 0.00 0.00 0 -ATOM 120 H 1 1 -0.623 6.531 -2.967 0.00 0.00 0 -ATOM 121 O 1 1 3.530 1.354 -5.205 0.00 0.00 0 -ATOM 122 H 1 1 3.485 0.421 -5.000 0.00 0.00 0 -ATOM 123 H 1 1 2.577 1.674 -5.085 0.00 0.00 0 -ATOM 124 O 1 1 5.588 2.916 -4.719 0.00 0.00 0 -ATOM 125 H 1 1 6.437 2.402 -4.822 0.00 0.00 0 -ATOM 126 H 1 1 4.873 2.255 -4.977 0.00 0.00 0 -ATOM 127 O 1 1 3.527 1.007 -1.166 0.00 0.00 0 -ATOM 128 H 1 1 2.785 1.481 -1.645 0.00 0.00 0 -ATOM 129 H 1 1 4.305 1.570 -1.439 0.00 0.00 0 -ATOM 130 O 1 1 5.562 2.442 -2.088 0.00 0.00 0 -ATOM 131 H 1 1 5.484 2.588 -3.109 0.00 0.00 0 -ATOM 132 H 1 1 5.738 3.427 -1.892 0.00 0.00 0 -ATOM 133 O 1 1 5.705 5.514 -5.297 0.00 0.00 0 -ATOM 134 H 1 1 6.635 5.762 -5.044 0.00 0.00 0 -ATOM 135 H 1 1 5.631 4.625 -4.976 0.00 0.00 0 -ATOM 136 O 1 1 3.500 6.798 -4.462 0.00 0.00 0 -ATOM 137 H 1 1 3.578 7.685 -4.843 0.00 0.00 0 -ATOM 138 H 1 1 4.332 6.356 -4.803 0.00 0.00 0 -ATOM 139 O 1 1 5.770 4.949 -1.729 0.00 0.00 0 -ATOM 140 H 1 1 6.478 5.593 -1.945 0.00 0.00 0 -ATOM 141 H 1 1 4.954 5.537 -1.788 0.00 0.00 0 -ATOM 142 O 1 1 3.581 6.425 -1.899 0.00 0.00 0 -ATOM 143 H 1 1 2.793 5.843 -1.751 0.00 0.00 0 -ATOM 144 H 1 1 3.505 6.635 -2.857 0.00 0.00 0 -ATOM 145 O 1 1 -5.692 -6.695 1.442 0.00 0.00 0 -ATOM 146 H 1 1 -6.514 -6.323 1.830 0.00 0.00 0 -ATOM 147 H 1 1 -5.870 -7.570 1.752 0.00 0.00 0 -ATOM 148 O 1 1 -3.508 -5.117 1.612 0.00 0.00 0 -ATOM 149 H 1 1 -4.303 -5.727 1.438 0.00 0.00 0 -ATOM 150 H 1 1 -2.787 -5.585 1.153 0.00 0.00 0 -ATOM 151 O 1 1 -5.263 -6.395 5.105 0.00 0.00 0 -ATOM 152 H 1 1 -5.226 -6.553 6.070 0.00 0.00 0 -ATOM 153 H 1 1 -6.091 -5.888 4.991 0.00 0.00 0 -ATOM 154 O 1 1 -3.258 -5.045 4.301 0.00 0.00 0 -ATOM 155 H 1 1 -3.294 -5.025 3.295 0.00 0.00 0 -ATOM 156 H 1 1 -4.042 -5.686 4.429 0.00 0.00 0 -ATOM 157 O 1 1 -3.634 -2.355 1.277 0.00 0.00 0 -ATOM 158 H 1 1 -3.497 -3.287 1.514 0.00 0.00 0 -ATOM 159 H 1 1 -2.809 -1.910 1.631 0.00 0.00 0 -ATOM 160 O 1 1 -6.131 -1.541 2.127 0.00 0.00 0 -ATOM 161 H 1 1 -5.267 -1.942 1.728 0.00 0.00 0 -ATOM 162 H 1 1 -5.996 -0.611 1.825 0.00 0.00 0 -ATOM 163 O 1 1 -3.587 -2.474 5.158 0.00 0.00 0 -ATOM 164 H 1 1 -3.555 -3.417 4.998 0.00 0.00 0 -ATOM 165 H 1 1 -2.684 -2.154 4.853 0.00 0.00 0 -ATOM 166 O 1 1 -5.920 -1.249 4.598 0.00 0.00 0 -ATOM 167 H 1 1 -5.986 -1.435 3.606 0.00 0.00 0 -ATOM 168 H 1 1 -5.062 -1.632 4.843 0.00 0.00 0 -ATOM 169 O 1 1 -1.000 -6.383 0.857 0.00 0.00 0 -ATOM 170 H 1 1 -0.202 -5.923 1.234 0.00 0.00 0 -ATOM 171 H 1 1 -0.811 -7.353 1.126 0.00 0.00 0 -ATOM 172 O 1 1 1.270 -5.315 1.746 0.00 0.00 0 -ATOM 173 H 1 1 1.310 -5.298 2.755 0.00 0.00 0 -ATOM 174 H 1 1 2.000 -5.974 1.595 0.00 0.00 0 -ATOM 175 O 1 1 -1.043 -6.232 5.218 0.00 0.00 0 -ATOM 176 H 1 1 -1.843 -5.697 4.903 0.00 0.00 0 -ATOM 177 H 1 1 -1.111 -7.204 4.941 0.00 0.00 0 -ATOM 178 O 1 1 1.161 -5.317 4.213 0.00 0.00 0 -ATOM 179 H 1 1 0.273 -5.629 4.646 0.00 0.00 0 -ATOM 180 H 1 1 1.146 -4.516 4.772 0.00 0.00 0 -ATOM 181 O 1 1 0.862 -2.732 1.226 0.00 0.00 0 -ATOM 182 H 1 1 1.063 -2.802 0.273 0.00 0.00 0 -ATOM 183 H 1 1 0.965 -3.732 1.338 0.00 0.00 0 -ATOM 184 O 1 1 -1.229 -1.420 2.082 0.00 0.00 0 -ATOM 185 H 1 1 -0.311 -1.822 1.806 0.00 0.00 0 -ATOM 186 H 1 1 -1.244 -0.458 1.807 0.00 0.00 0 -ATOM 187 O 1 1 1.072 -2.730 5.445 0.00 0.00 0 -ATOM 188 H 1 1 0.252 -2.288 5.255 0.00 0.00 0 -ATOM 189 H 1 1 1.762 -2.222 4.980 0.00 0.00 0 -ATOM 190 O 1 1 -1.138 -1.335 4.712 0.00 0.00 0 -ATOM 191 H 1 1 -1.079 -1.476 3.724 0.00 0.00 0 -ATOM 192 H 1 1 -1.151 -0.361 4.873 0.00 0.00 0 -ATOM 193 O 1 1 3.383 -6.950 1.319 0.00 0.00 0 -ATOM 194 H 1 1 4.264 -6.664 1.618 0.00 0.00 0 -ATOM 195 H 1 1 3.465 -7.873 1.742 0.00 0.00 0 -ATOM 196 O 1 1 5.624 -5.569 2.064 0.00 0.00 0 -ATOM 197 H 1 1 5.628 -5.448 3.037 0.00 0.00 0 -ATOM 198 H 1 1 5.373 -4.681 1.712 0.00 0.00 0 -ATOM 199 O 1 1 3.398 -6.386 5.092 0.00 0.00 0 -ATOM 200 H 1 1 2.604 -6.089 4.617 0.00 0.00 0 -ATOM 201 H 1 1 3.238 -7.327 4.862 0.00 0.00 0 -ATOM 202 O 1 1 5.925 -5.245 4.701 0.00 0.00 0 -ATOM 203 H 1 1 5.076 -5.741 4.936 0.00 0.00 0 -ATOM 204 H 1 1 5.598 -4.351 4.811 0.00 0.00 0 -ATOM 205 O 1 1 5.226 -3.028 1.440 0.00 0.00 0 -ATOM 206 H 1 1 6.008 -2.481 1.679 0.00 0.00 0 -ATOM 207 H 1 1 4.496 -2.408 1.641 0.00 0.00 0 -ATOM 208 O 1 1 3.033 -1.456 1.984 0.00 0.00 0 -ATOM 209 H 1 1 2.287 -2.057 1.668 0.00 0.00 0 -ATOM 210 H 1 1 2.892 -1.309 2.972 0.00 0.00 0 -ATOM 211 O 1 1 5.297 -2.556 4.956 0.00 0.00 0 -ATOM 212 H 1 1 5.441 -2.582 5.968 0.00 0.00 0 -ATOM 213 H 1 1 6.061 -1.986 4.847 0.00 0.00 0 -ATOM 214 O 1 1 3.009 -1.217 4.510 0.00 0.00 0 -ATOM 215 H 1 1 3.850 -1.723 4.755 0.00 0.00 0 -ATOM 216 H 1 1 3.135 -0.364 4.907 0.00 0.00 0 -ATOM 217 O 1 1 -5.636 1.124 1.412 0.00 0.00 0 -ATOM 218 H 1 1 -5.585 1.265 0.415 0.00 0.00 0 -ATOM 219 H 1 1 -6.487 1.630 1.536 0.00 0.00 0 -ATOM 220 O 1 1 -3.414 2.384 2.229 0.00 0.00 0 -ATOM 221 H 1 1 -4.178 1.875 1.966 0.00 0.00 0 -ATOM 222 H 1 1 -2.727 1.771 1.935 0.00 0.00 0 -ATOM 223 O 1 1 -5.711 1.287 5.256 0.00 0.00 0 -ATOM 224 H 1 1 -5.944 0.350 5.073 0.00 0.00 0 -ATOM 225 H 1 1 -6.455 1.756 4.902 0.00 0.00 0 -ATOM 226 O 1 1 -3.634 2.903 4.884 0.00 0.00 0 -ATOM 227 H 1 1 -3.537 2.726 3.953 0.00 0.00 0 -ATOM 228 H 1 1 -4.298 2.261 5.177 0.00 0.00 0 -ATOM 229 O 1 1 -3.486 5.202 1.700 0.00 0.00 0 -ATOM 230 H 1 1 -3.431 5.314 0.703 0.00 0.00 0 -ATOM 231 H 1 1 -3.392 4.252 1.786 0.00 0.00 0 -ATOM 232 O 1 1 -5.931 6.264 1.991 0.00 0.00 0 -ATOM 233 H 1 1 -4.989 5.961 1.874 0.00 0.00 0 -ATOM 234 H 1 1 -5.927 6.213 3.000 0.00 0.00 0 -ATOM 235 O 1 1 -3.309 5.373 5.506 0.00 0.00 0 -ATOM 236 H 1 1 -3.176 5.307 6.517 0.00 0.00 0 -ATOM 237 H 1 1 -3.452 4.405 5.304 0.00 0.00 0 -ATOM 238 O 1 1 -5.484 6.596 4.564 0.00 0.00 0 -ATOM 239 H 1 1 -5.370 7.496 4.767 0.00 0.00 0 -ATOM 240 H 1 1 -4.596 6.158 4.863 0.00 0.00 0 -ATOM 241 O 1 1 -1.352 1.082 1.230 0.00 0.00 0 -ATOM 242 H 1 1 -1.265 1.160 0.222 0.00 0.00 0 -ATOM 243 H 1 1 -0.606 1.560 1.473 0.00 0.00 0 -ATOM 244 O 1 1 1.010 2.289 1.877 0.00 0.00 0 -ATOM 245 H 1 1 0.994 2.313 2.907 0.00 0.00 0 -ATOM 246 H 1 1 1.960 1.903 1.825 0.00 0.00 0 -ATOM 247 O 1 1 -1.265 1.329 5.298 0.00 0.00 0 -ATOM 248 H 1 1 -1.942 2.007 5.296 0.00 0.00 0 -ATOM 249 H 1 1 -0.497 1.799 4.921 0.00 0.00 0 -ATOM 250 O 1 1 0.918 2.463 4.412 0.00 0.00 0 -ATOM 251 H 1 1 0.849 3.405 4.774 0.00 0.00 0 -ATOM 252 H 1 1 1.877 2.220 4.766 0.00 0.00 0 -ATOM 253 O 1 1 1.167 4.990 1.136 0.00 0.00 0 -ATOM 254 H 1 1 1.141 4.032 1.360 0.00 0.00 0 -ATOM 255 H 1 1 0.391 5.433 1.543 0.00 0.00 0 -ATOM 256 O 1 1 -1.005 6.722 2.003 0.00 0.00 0 -ATOM 257 H 1 1 -1.923 6.382 1.886 0.00 0.00 0 -ATOM 258 H 1 1 -1.028 6.738 3.010 0.00 0.00 0 -ATOM 259 O 1 1 0.861 5.065 5.130 0.00 0.00 0 -ATOM 260 H 1 1 0.977 5.078 6.108 0.00 0.00 0 -ATOM 261 H 1 1 1.589 5.609 4.834 0.00 0.00 0 -ATOM 262 O 1 1 -1.245 6.915 4.745 0.00 0.00 0 -ATOM 263 H 1 1 -2.066 6.398 4.975 0.00 0.00 0 -ATOM 264 H 1 1 -0.567 6.178 4.825 0.00 0.00 0 -ATOM 265 O 1 1 3.474 1.064 1.534 0.00 0.00 0 -ATOM 266 H 1 1 3.612 1.066 0.546 0.00 0.00 0 -ATOM 267 H 1 1 3.397 0.115 1.693 0.00 0.00 0 -ATOM 268 O 1 1 5.749 2.444 1.772 0.00 0.00 0 -ATOM 269 H 1 1 4.846 2.142 1.689 0.00 0.00 0 -ATOM 270 H 1 1 5.645 3.349 1.443 0.00 0.00 0 -ATOM 271 O 1 1 3.198 1.942 5.401 0.00 0.00 0 -ATOM 272 H 1 1 3.331 1.874 6.355 0.00 0.00 0 -ATOM 273 H 1 1 4.076 2.205 5.163 0.00 0.00 0 -ATOM 274 O 1 1 5.615 2.791 4.571 0.00 0.00 0 -ATOM 275 H 1 1 5.800 2.745 3.605 0.00 0.00 0 -ATOM 276 H 1 1 5.630 3.782 4.660 0.00 0.00 0 -ATOM 277 O 1 1 5.611 4.954 0.966 0.00 0.00 0 -ATOM 278 H 1 1 5.733 4.999 -0.021 0.00 0.00 0 -ATOM 279 H 1 1 6.440 5.418 1.304 0.00 0.00 0 -ATOM 280 O 1 1 3.488 6.198 2.075 0.00 0.00 0 -ATOM 281 H 1 1 2.728 5.849 1.679 0.00 0.00 0 -ATOM 282 H 1 1 4.092 5.606 1.584 0.00 0.00 0 -ATOM 283 O 1 1 5.401 5.518 5.186 0.00 0.00 0 -ATOM 284 H 1 1 5.516 5.548 6.166 0.00 0.00 0 -ATOM 285 H 1 1 6.305 5.732 4.927 0.00 0.00 0 -ATOM 286 O 1 1 3.092 6.793 4.585 0.00 0.00 0 -ATOM 287 H 1 1 3.505 6.588 3.669 0.00 0.00 0 -ATOM 288 H 1 1 3.722 6.376 5.096 0.00 0.00 0 -END -TITLE Step: 940 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.042 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.501 -6.776 -5.273 0.00 0.00 0 -ATOM 2 H 1 1 -4.723 -6.197 -5.008 0.00 0.00 0 -ATOM 3 H 1 1 -6.245 -6.080 -5.081 0.00 0.00 0 -ATOM 4 O 1 1 -3.615 -5.207 -4.565 0.00 0.00 0 -ATOM 5 H 1 1 -3.215 -5.046 -3.654 0.00 0.00 0 -ATOM 6 H 1 1 -3.657 -4.223 -4.808 0.00 0.00 0 -ATOM 7 O 1 1 -5.215 -6.512 -1.067 0.00 0.00 0 -ATOM 8 H 1 1 -6.064 -6.008 -1.331 0.00 0.00 0 -ATOM 9 H 1 1 -5.387 -6.587 -0.121 0.00 0.00 0 -ATOM 10 O 1 1 -3.063 -5.156 -1.977 0.00 0.00 0 -ATOM 11 H 1 1 -3.706 -5.774 -1.679 0.00 0.00 0 -ATOM 12 H 1 1 -3.407 -4.260 -1.765 0.00 0.00 0 -ATOM 13 O 1 1 -3.680 -2.443 -5.185 0.00 0.00 0 -ATOM 14 H 1 1 -2.795 -1.986 -4.964 0.00 0.00 0 -ATOM 15 H 1 1 -3.696 -2.380 -6.197 0.00 0.00 0 -ATOM 16 O 1 1 -5.810 -1.035 -4.493 0.00 0.00 0 -ATOM 17 H 1 1 -5.027 -1.690 -4.644 0.00 0.00 0 -ATOM 18 H 1 1 -5.817 -1.050 -3.512 0.00 0.00 0 -ATOM 19 O 1 1 -3.593 -2.447 -1.363 0.00 0.00 0 -ATOM 20 H 1 1 -2.697 -2.110 -1.522 0.00 0.00 0 -ATOM 21 H 1 1 -3.652 -2.287 -0.423 0.00 0.00 0 -ATOM 22 O 1 1 -5.850 -1.206 -1.954 0.00 0.00 0 -ATOM 23 H 1 1 -4.963 -1.659 -1.819 0.00 0.00 0 -ATOM 24 H 1 1 -6.526 -1.937 -1.663 0.00 0.00 0 -ATOM 25 O 1 1 -1.151 -6.465 -5.092 0.00 0.00 0 -ATOM 26 H 1 1 -2.009 -6.062 -4.984 0.00 0.00 0 -ATOM 27 H 1 1 -1.087 -6.465 -6.078 0.00 0.00 0 -ATOM 28 O 1 1 1.328 -5.189 -4.686 0.00 0.00 0 -ATOM 29 H 1 1 0.537 -5.657 -4.779 0.00 0.00 0 -ATOM 30 H 1 1 1.430 -5.244 -3.616 0.00 0.00 0 -ATOM 31 O 1 1 -0.793 -6.457 -1.732 0.00 0.00 0 -ATOM 32 H 1 1 -1.611 -5.997 -1.974 0.00 0.00 0 -ATOM 33 H 1 1 -0.905 -6.343 -0.777 0.00 0.00 0 -ATOM 34 O 1 1 1.405 -5.259 -2.098 0.00 0.00 0 -ATOM 35 H 1 1 0.560 -5.805 -1.900 0.00 0.00 0 -ATOM 36 H 1 1 2.107 -5.915 -1.797 0.00 0.00 0 -ATOM 37 O 1 1 0.975 -2.592 -4.923 0.00 0.00 0 -ATOM 38 H 1 1 1.018 -3.592 -4.712 0.00 0.00 0 -ATOM 39 H 1 1 1.016 -2.685 -5.891 0.00 0.00 0 -ATOM 40 O 1 1 -1.395 -1.427 -4.477 0.00 0.00 0 -ATOM 41 H 1 1 -0.524 -1.813 -4.667 0.00 0.00 0 -ATOM 42 H 1 1 -1.295 -1.408 -3.443 0.00 0.00 0 -ATOM 43 O 1 1 1.259 -2.684 -1.287 0.00 0.00 0 -ATOM 44 H 1 1 1.481 -3.519 -1.660 0.00 0.00 0 -ATOM 45 H 1 1 2.013 -2.140 -1.620 0.00 0.00 0 -ATOM 46 O 1 1 -1.166 -1.466 -1.930 0.00 0.00 0 -ATOM 47 H 1 1 -0.368 -1.977 -1.583 0.00 0.00 0 -ATOM 48 H 1 1 -1.075 -0.502 -1.606 0.00 0.00 0 -ATOM 49 O 1 1 3.832 -6.053 -5.354 0.00 0.00 0 -ATOM 50 H 1 1 3.053 -5.578 -5.133 0.00 0.00 0 -ATOM 51 H 1 1 3.710 -6.138 -6.316 0.00 0.00 0 -ATOM 52 O 1 1 6.013 -5.104 -4.556 0.00 0.00 0 -ATOM 53 H 1 1 5.168 -5.491 -4.873 0.00 0.00 0 -ATOM 54 H 1 1 5.931 -4.235 -4.940 0.00 0.00 0 -ATOM 55 O 1 1 3.556 -6.773 -1.285 0.00 0.00 0 -ATOM 56 H 1 1 3.655 -7.756 -1.400 0.00 0.00 0 -ATOM 57 H 1 1 3.415 -6.730 -0.263 0.00 0.00 0 -ATOM 58 O 1 1 6.052 -5.463 -2.021 0.00 0.00 0 -ATOM 59 H 1 1 6.061 -5.271 -3.042 0.00 0.00 0 -ATOM 60 H 1 1 5.185 -5.904 -1.916 0.00 0.00 0 -ATOM 61 O 1 1 5.634 -2.395 -5.515 0.00 0.00 0 -ATOM 62 H 1 1 6.382 -1.891 -5.081 0.00 0.00 0 -ATOM 63 H 1 1 4.863 -1.992 -5.164 0.00 0.00 0 -ATOM 64 O 1 1 3.291 -1.227 -4.600 0.00 0.00 0 -ATOM 65 H 1 1 2.377 -1.650 -4.705 0.00 0.00 0 -ATOM 66 H 1 1 3.350 -1.287 -3.558 0.00 0.00 0 -ATOM 67 O 1 1 6.092 -3.073 -1.158 0.00 0.00 0 -ATOM 68 H 1 1 5.926 -3.970 -1.490 0.00 0.00 0 -ATOM 69 H 1 1 5.735 -3.111 -0.241 0.00 0.00 0 -ATOM 70 O 1 1 3.467 -1.376 -2.032 0.00 0.00 0 -ATOM 71 H 1 1 4.219 -1.898 -1.567 0.00 0.00 0 -ATOM 72 H 1 1 3.546 -0.430 -1.639 0.00 0.00 0 -ATOM 73 O 1 1 -5.804 1.544 -5.192 0.00 0.00 0 -ATOM 74 H 1 1 -5.779 0.587 -4.935 0.00 0.00 0 -ATOM 75 H 1 1 -5.719 1.461 -6.204 0.00 0.00 0 -ATOM 76 O 1 1 -3.510 2.885 -4.371 0.00 0.00 0 -ATOM 77 H 1 1 -4.321 2.362 -4.545 0.00 0.00 0 -ATOM 78 H 1 1 -2.793 2.369 -4.758 0.00 0.00 0 -ATOM 79 O 1 1 -5.628 1.357 -1.159 0.00 0.00 0 -ATOM 80 H 1 1 -5.654 0.457 -1.513 0.00 0.00 0 -ATOM 81 H 1 1 -6.361 1.754 -1.616 0.00 0.00 0 -ATOM 82 O 1 1 -3.223 2.854 -1.783 0.00 0.00 0 -ATOM 83 H 1 1 -3.277 2.793 -2.825 0.00 0.00 0 -ATOM 84 H 1 1 -4.045 2.474 -1.416 0.00 0.00 0 -ATOM 85 O 1 1 -3.096 5.428 -4.985 0.00 0.00 0 -ATOM 86 H 1 1 -3.315 4.538 -4.557 0.00 0.00 0 -ATOM 87 H 1 1 -3.999 5.864 -4.789 0.00 0.00 0 -ATOM 88 O 1 1 -5.377 6.440 -4.432 0.00 0.00 0 -ATOM 89 H 1 1 -5.453 7.414 -4.746 0.00 0.00 0 -ATOM 90 H 1 1 -5.591 6.652 -3.506 0.00 0.00 0 -ATOM 91 O 1 1 -3.145 5.469 -0.890 0.00 0.00 0 -ATOM 92 H 1 1 -3.088 4.593 -1.346 0.00 0.00 0 -ATOM 93 H 1 1 -2.293 5.868 -1.283 0.00 0.00 0 -ATOM 94 O 1 1 -5.535 6.604 -1.870 0.00 0.00 0 -ATOM 95 H 1 1 -5.400 7.535 -1.540 0.00 0.00 0 -ATOM 96 H 1 1 -4.744 6.212 -1.428 0.00 0.00 0 -ATOM 97 O 1 1 -1.504 1.261 -5.178 0.00 0.00 0 -ATOM 98 H 1 1 -1.500 0.313 -5.046 0.00 0.00 0 -ATOM 99 H 1 1 -1.560 1.207 -6.156 0.00 0.00 0 -ATOM 100 O 1 1 1.116 2.602 -4.703 0.00 0.00 0 -ATOM 101 H 1 1 0.301 2.181 -5.006 0.00 0.00 0 -ATOM 102 H 1 1 1.084 3.537 -5.056 0.00 0.00 0 -ATOM 103 O 1 1 -1.125 1.211 -1.267 0.00 0.00 0 -ATOM 104 H 1 1 -1.932 1.777 -1.524 0.00 0.00 0 -ATOM 105 H 1 1 -0.323 1.582 -1.621 0.00 0.00 0 -ATOM 106 O 1 1 1.381 2.384 -2.204 0.00 0.00 0 -ATOM 107 H 1 1 1.289 2.497 -3.142 0.00 0.00 0 -ATOM 108 H 1 1 1.265 3.320 -1.941 0.00 0.00 0 -ATOM 109 O 1 1 1.141 5.236 -5.379 0.00 0.00 0 -ATOM 110 H 1 1 0.365 5.756 -5.087 0.00 0.00 0 -ATOM 111 H 1 1 1.824 5.854 -4.998 0.00 0.00 0 -ATOM 112 O 1 1 -0.874 6.548 -4.559 0.00 0.00 0 -ATOM 113 H 1 1 -0.983 7.507 -4.968 0.00 0.00 0 -ATOM 114 H 1 1 -1.798 6.096 -4.795 0.00 0.00 0 -ATOM 115 O 1 1 1.457 5.005 -1.472 0.00 0.00 0 -ATOM 116 H 1 1 0.723 5.680 -1.649 0.00 0.00 0 -ATOM 117 H 1 1 1.237 4.921 -0.523 0.00 0.00 0 -ATOM 118 O 1 1 -0.633 6.562 -1.938 0.00 0.00 0 -ATOM 119 H 1 1 -0.657 7.524 -1.855 0.00 0.00 0 -ATOM 120 H 1 1 -0.585 6.580 -2.906 0.00 0.00 0 -ATOM 121 O 1 1 3.521 1.355 -5.210 0.00 0.00 0 -ATOM 122 H 1 1 3.445 0.400 -5.000 0.00 0.00 0 -ATOM 123 H 1 1 2.603 1.678 -5.016 0.00 0.00 0 -ATOM 124 O 1 1 5.581 2.903 -4.720 0.00 0.00 0 -ATOM 125 H 1 1 6.425 2.432 -4.832 0.00 0.00 0 -ATOM 126 H 1 1 4.871 2.246 -4.941 0.00 0.00 0 -ATOM 127 O 1 1 3.539 1.025 -1.178 0.00 0.00 0 -ATOM 128 H 1 1 2.809 1.525 -1.643 0.00 0.00 0 -ATOM 129 H 1 1 4.355 1.559 -1.448 0.00 0.00 0 -ATOM 130 O 1 1 5.570 2.440 -2.092 0.00 0.00 0 -ATOM 131 H 1 1 5.465 2.617 -3.015 0.00 0.00 0 -ATOM 132 H 1 1 5.717 3.407 -1.952 0.00 0.00 0 -ATOM 133 O 1 1 5.712 5.535 -5.289 0.00 0.00 0 -ATOM 134 H 1 1 6.621 5.705 -5.035 0.00 0.00 0 -ATOM 135 H 1 1 5.699 4.574 -4.955 0.00 0.00 0 -ATOM 136 O 1 1 3.496 6.792 -4.478 0.00 0.00 0 -ATOM 137 H 1 1 3.583 7.722 -4.815 0.00 0.00 0 -ATOM 138 H 1 1 4.400 6.347 -4.775 0.00 0.00 0 -ATOM 139 O 1 1 5.769 4.954 -1.728 0.00 0.00 0 -ATOM 140 H 1 1 6.477 5.557 -2.070 0.00 0.00 0 -ATOM 141 H 1 1 4.951 5.560 -1.718 0.00 0.00 0 -ATOM 142 O 1 1 3.597 6.420 -1.878 0.00 0.00 0 -ATOM 143 H 1 1 2.768 5.878 -1.694 0.00 0.00 0 -ATOM 144 H 1 1 3.451 6.585 -2.845 0.00 0.00 0 -ATOM 145 O 1 1 -5.684 -6.690 1.451 0.00 0.00 0 -ATOM 146 H 1 1 -6.503 -6.314 1.829 0.00 0.00 0 -ATOM 147 H 1 1 -5.872 -7.622 1.710 0.00 0.00 0 -ATOM 148 O 1 1 -3.509 -5.123 1.616 0.00 0.00 0 -ATOM 149 H 1 1 -4.274 -5.723 1.427 0.00 0.00 0 -ATOM 150 H 1 1 -2.799 -5.587 1.166 0.00 0.00 0 -ATOM 151 O 1 1 -5.269 -6.387 5.105 0.00 0.00 0 -ATOM 152 H 1 1 -5.276 -6.558 6.086 0.00 0.00 0 -ATOM 153 H 1 1 -6.105 -5.908 4.970 0.00 0.00 0 -ATOM 154 O 1 1 -3.258 -5.048 4.295 0.00 0.00 0 -ATOM 155 H 1 1 -3.315 -5.043 3.339 0.00 0.00 0 -ATOM 156 H 1 1 -4.039 -5.607 4.438 0.00 0.00 0 -ATOM 157 O 1 1 -3.651 -2.370 1.274 0.00 0.00 0 -ATOM 158 H 1 1 -3.506 -3.296 1.573 0.00 0.00 0 -ATOM 159 H 1 1 -2.804 -1.951 1.695 0.00 0.00 0 -ATOM 160 O 1 1 -6.134 -1.542 2.143 0.00 0.00 0 -ATOM 161 H 1 1 -5.306 -1.957 1.805 0.00 0.00 0 -ATOM 162 H 1 1 -6.015 -0.665 1.788 0.00 0.00 0 -ATOM 163 O 1 1 -3.597 -2.483 5.158 0.00 0.00 0 -ATOM 164 H 1 1 -3.599 -3.477 4.974 0.00 0.00 0 -ATOM 165 H 1 1 -2.755 -2.225 4.798 0.00 0.00 0 -ATOM 166 O 1 1 -5.926 -1.241 4.594 0.00 0.00 0 -ATOM 167 H 1 1 -6.008 -1.376 3.623 0.00 0.00 0 -ATOM 168 H 1 1 -4.999 -1.619 4.773 0.00 0.00 0 -ATOM 169 O 1 1 -0.985 -6.380 0.833 0.00 0.00 0 -ATOM 170 H 1 1 -0.229 -5.872 1.222 0.00 0.00 0 -ATOM 171 H 1 1 -0.793 -7.322 1.102 0.00 0.00 0 -ATOM 172 O 1 1 1.267 -5.316 1.733 0.00 0.00 0 -ATOM 173 H 1 1 1.275 -5.313 2.754 0.00 0.00 0 -ATOM 174 H 1 1 2.006 -6.010 1.585 0.00 0.00 0 -ATOM 175 O 1 1 -1.036 -6.223 5.225 0.00 0.00 0 -ATOM 176 H 1 1 -1.790 -5.694 4.915 0.00 0.00 0 -ATOM 177 H 1 1 -1.192 -7.122 4.962 0.00 0.00 0 -ATOM 178 O 1 1 1.169 -5.309 4.217 0.00 0.00 0 -ATOM 179 H 1 1 0.270 -5.641 4.616 0.00 0.00 0 -ATOM 180 H 1 1 1.150 -4.473 4.749 0.00 0.00 0 -ATOM 181 O 1 1 0.866 -2.737 1.227 0.00 0.00 0 -ATOM 182 H 1 1 0.980 -2.809 0.194 0.00 0.00 0 -ATOM 183 H 1 1 1.011 -3.716 1.334 0.00 0.00 0 -ATOM 184 O 1 1 -1.221 -1.412 2.079 0.00 0.00 0 -ATOM 185 H 1 1 -0.346 -1.829 1.831 0.00 0.00 0 -ATOM 186 H 1 1 -1.246 -0.483 1.713 0.00 0.00 0 -ATOM 187 O 1 1 1.073 -2.727 5.443 0.00 0.00 0 -ATOM 188 H 1 1 0.247 -2.268 5.252 0.00 0.00 0 -ATOM 189 H 1 1 1.762 -2.217 4.979 0.00 0.00 0 -ATOM 190 O 1 1 -1.131 -1.331 4.717 0.00 0.00 0 -ATOM 191 H 1 1 -1.037 -1.475 3.750 0.00 0.00 0 -ATOM 192 H 1 1 -1.185 -0.362 4.924 0.00 0.00 0 -ATOM 193 O 1 1 3.388 -6.948 1.322 0.00 0.00 0 -ATOM 194 H 1 1 4.311 -6.624 1.673 0.00 0.00 0 -ATOM 195 H 1 1 3.443 -7.880 1.712 0.00 0.00 0 -ATOM 196 O 1 1 5.630 -5.568 2.059 0.00 0.00 0 -ATOM 197 H 1 1 5.609 -5.392 2.995 0.00 0.00 0 -ATOM 198 H 1 1 5.367 -4.687 1.736 0.00 0.00 0 -ATOM 199 O 1 1 3.417 -6.393 5.101 0.00 0.00 0 -ATOM 200 H 1 1 2.547 -6.084 4.636 0.00 0.00 0 -ATOM 201 H 1 1 3.199 -7.329 4.826 0.00 0.00 0 -ATOM 202 O 1 1 5.925 -5.244 4.691 0.00 0.00 0 -ATOM 203 H 1 1 5.039 -5.733 4.899 0.00 0.00 0 -ATOM 204 H 1 1 5.641 -4.324 4.798 0.00 0.00 0 -ATOM 205 O 1 1 5.251 -3.030 1.450 0.00 0.00 0 -ATOM 206 H 1 1 6.058 -2.457 1.664 0.00 0.00 0 -ATOM 207 H 1 1 4.431 -2.413 1.560 0.00 0.00 0 -ATOM 208 O 1 1 3.024 -1.458 1.975 0.00 0.00 0 -ATOM 209 H 1 1 2.309 -2.056 1.726 0.00 0.00 0 -ATOM 210 H 1 1 2.868 -1.334 2.992 0.00 0.00 0 -ATOM 211 O 1 1 5.302 -2.560 4.949 0.00 0.00 0 -ATOM 212 H 1 1 5.406 -2.588 5.932 0.00 0.00 0 -ATOM 213 H 1 1 6.043 -1.941 4.857 0.00 0.00 0 -ATOM 214 O 1 1 3.016 -1.224 4.503 0.00 0.00 0 -ATOM 215 H 1 1 3.801 -1.756 4.721 0.00 0.00 0 -ATOM 216 H 1 1 3.187 -0.376 4.931 0.00 0.00 0 -ATOM 217 O 1 1 -5.639 1.117 1.406 0.00 0.00 0 -ATOM 218 H 1 1 -5.612 1.290 0.377 0.00 0.00 0 -ATOM 219 H 1 1 -6.540 1.676 1.545 0.00 0.00 0 -ATOM 220 O 1 1 -3.412 2.389 2.234 0.00 0.00 0 -ATOM 221 H 1 1 -4.191 1.869 1.983 0.00 0.00 0 -ATOM 222 H 1 1 -2.725 1.732 1.958 0.00 0.00 0 -ATOM 223 O 1 1 -5.717 1.304 5.260 0.00 0.00 0 -ATOM 224 H 1 1 -5.990 0.352 5.040 0.00 0.00 0 -ATOM 225 H 1 1 -6.439 1.779 4.868 0.00 0.00 0 -ATOM 226 O 1 1 -3.630 2.887 4.887 0.00 0.00 0 -ATOM 227 H 1 1 -3.590 2.765 3.909 0.00 0.00 0 -ATOM 228 H 1 1 -4.303 2.288 5.152 0.00 0.00 0 -ATOM 229 O 1 1 -3.502 5.207 1.688 0.00 0.00 0 -ATOM 230 H 1 1 -3.505 5.253 0.712 0.00 0.00 0 -ATOM 231 H 1 1 -3.399 4.220 1.746 0.00 0.00 0 -ATOM 232 O 1 1 -5.926 6.272 1.979 0.00 0.00 0 -ATOM 233 H 1 1 -4.983 5.915 1.940 0.00 0.00 0 -ATOM 234 H 1 1 -5.912 6.244 2.998 0.00 0.00 0 -ATOM 235 O 1 1 -3.323 5.380 5.490 0.00 0.00 0 -ATOM 236 H 1 1 -3.167 5.330 6.536 0.00 0.00 0 -ATOM 237 H 1 1 -3.458 4.368 5.346 0.00 0.00 0 -ATOM 238 O 1 1 -5.484 6.582 4.551 0.00 0.00 0 -ATOM 239 H 1 1 -5.370 7.505 4.774 0.00 0.00 0 -ATOM 240 H 1 1 -4.661 6.179 4.880 0.00 0.00 0 -ATOM 241 O 1 1 -1.354 1.093 1.227 0.00 0.00 0 -ATOM 242 H 1 1 -1.235 1.189 0.244 0.00 0.00 0 -ATOM 243 H 1 1 -0.478 1.560 1.503 0.00 0.00 0 -ATOM 244 O 1 1 1.018 2.287 1.877 0.00 0.00 0 -ATOM 245 H 1 1 0.960 2.325 2.858 0.00 0.00 0 -ATOM 246 H 1 1 1.973 1.938 1.827 0.00 0.00 0 -ATOM 247 O 1 1 -1.268 1.326 5.296 0.00 0.00 0 -ATOM 248 H 1 1 -2.007 1.959 5.282 0.00 0.00 0 -ATOM 249 H 1 1 -0.534 1.827 4.929 0.00 0.00 0 -ATOM 250 O 1 1 0.925 2.479 4.401 0.00 0.00 0 -ATOM 251 H 1 1 0.818 3.398 4.786 0.00 0.00 0 -ATOM 252 H 1 1 1.885 2.261 4.756 0.00 0.00 0 -ATOM 253 O 1 1 1.172 4.989 1.136 0.00 0.00 0 -ATOM 254 H 1 1 1.049 4.039 1.351 0.00 0.00 0 -ATOM 255 H 1 1 0.409 5.447 1.524 0.00 0.00 0 -ATOM 256 O 1 1 -0.994 6.736 2.000 0.00 0.00 0 -ATOM 257 H 1 1 -1.892 6.337 1.865 0.00 0.00 0 -ATOM 258 H 1 1 -0.977 6.730 2.960 0.00 0.00 0 -ATOM 259 O 1 1 0.832 5.061 5.129 0.00 0.00 0 -ATOM 260 H 1 1 0.967 5.114 6.121 0.00 0.00 0 -ATOM 261 H 1 1 1.594 5.566 4.765 0.00 0.00 0 -ATOM 262 O 1 1 -1.253 6.919 4.743 0.00 0.00 0 -ATOM 263 H 1 1 -2.066 6.356 4.984 0.00 0.00 0 -ATOM 264 H 1 1 -0.486 6.210 4.820 0.00 0.00 0 -ATOM 265 O 1 1 3.456 1.052 1.536 0.00 0.00 0 -ATOM 266 H 1 1 3.624 0.990 0.537 0.00 0.00 0 -ATOM 267 H 1 1 3.380 0.115 1.765 0.00 0.00 0 -ATOM 268 O 1 1 5.747 2.432 1.779 0.00 0.00 0 -ATOM 269 H 1 1 4.816 2.151 1.671 0.00 0.00 0 -ATOM 270 H 1 1 5.665 3.341 1.437 0.00 0.00 0 -ATOM 271 O 1 1 3.204 1.935 5.407 0.00 0.00 0 -ATOM 272 H 1 1 3.383 1.895 6.390 0.00 0.00 0 -ATOM 273 H 1 1 4.076 2.259 5.112 0.00 0.00 0 -ATOM 274 O 1 1 5.617 2.801 4.557 0.00 0.00 0 -ATOM 275 H 1 1 5.725 2.739 3.613 0.00 0.00 0 -ATOM 276 H 1 1 5.576 3.789 4.683 0.00 0.00 0 -ATOM 277 O 1 1 5.605 4.969 0.951 0.00 0.00 0 -ATOM 278 H 1 1 5.700 5.015 0.033 0.00 0.00 0 -ATOM 279 H 1 1 6.387 5.446 1.278 0.00 0.00 0 -ATOM 280 O 1 1 3.486 6.207 2.086 0.00 0.00 0 -ATOM 281 H 1 1 2.676 5.868 1.647 0.00 0.00 0 -ATOM 282 H 1 1 4.137 5.634 1.602 0.00 0.00 0 -ATOM 283 O 1 1 5.402 5.509 5.177 0.00 0.00 0 -ATOM 284 H 1 1 5.501 5.552 6.169 0.00 0.00 0 -ATOM 285 H 1 1 6.324 5.707 4.952 0.00 0.00 0 -ATOM 286 O 1 1 3.079 6.796 4.581 0.00 0.00 0 -ATOM 287 H 1 1 3.481 6.608 3.662 0.00 0.00 0 -ATOM 288 H 1 1 3.802 6.337 5.064 0.00 0.00 0 -END -TITLE Step: 950 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.037 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.499 -6.767 -5.249 0.00 0.00 0 -ATOM 2 H 1 1 -4.729 -6.204 -4.993 0.00 0.00 0 -ATOM 3 H 1 1 -6.235 -6.073 -5.112 0.00 0.00 0 -ATOM 4 O 1 1 -3.601 -5.225 -4.561 0.00 0.00 0 -ATOM 5 H 1 1 -3.304 -5.088 -3.645 0.00 0.00 0 -ATOM 6 H 1 1 -3.689 -4.285 -4.833 0.00 0.00 0 -ATOM 7 O 1 1 -5.211 -6.518 -1.064 0.00 0.00 0 -ATOM 8 H 1 1 -6.063 -6.053 -1.349 0.00 0.00 0 -ATOM 9 H 1 1 -5.372 -6.608 -0.084 0.00 0.00 0 -ATOM 10 O 1 1 -3.052 -5.159 -1.986 0.00 0.00 0 -ATOM 11 H 1 1 -3.735 -5.741 -1.647 0.00 0.00 0 -ATOM 12 H 1 1 -3.395 -4.298 -1.737 0.00 0.00 0 -ATOM 13 O 1 1 -3.681 -2.450 -5.177 0.00 0.00 0 -ATOM 14 H 1 1 -2.804 -1.958 -5.003 0.00 0.00 0 -ATOM 15 H 1 1 -3.647 -2.440 -6.176 0.00 0.00 0 -ATOM 16 O 1 1 -5.802 -1.047 -4.481 0.00 0.00 0 -ATOM 17 H 1 1 -5.066 -1.657 -4.717 0.00 0.00 0 -ATOM 18 H 1 1 -5.842 -1.066 -3.492 0.00 0.00 0 -ATOM 19 O 1 1 -3.591 -2.451 -1.356 0.00 0.00 0 -ATOM 20 H 1 1 -2.689 -2.112 -1.478 0.00 0.00 0 -ATOM 21 H 1 1 -3.637 -2.286 -0.369 0.00 0.00 0 -ATOM 22 O 1 1 -5.851 -1.214 -1.951 0.00 0.00 0 -ATOM 23 H 1 1 -4.969 -1.710 -1.797 0.00 0.00 0 -ATOM 24 H 1 1 -6.504 -1.951 -1.706 0.00 0.00 0 -ATOM 25 O 1 1 -1.152 -6.457 -5.093 0.00 0.00 0 -ATOM 26 H 1 1 -2.027 -6.040 -5.007 0.00 0.00 0 -ATOM 27 H 1 1 -1.090 -6.463 -6.070 0.00 0.00 0 -ATOM 28 O 1 1 1.344 -5.193 -4.682 0.00 0.00 0 -ATOM 29 H 1 1 0.469 -5.671 -4.788 0.00 0.00 0 -ATOM 30 H 1 1 1.355 -5.306 -3.648 0.00 0.00 0 -ATOM 31 O 1 1 -0.781 -6.454 -1.750 0.00 0.00 0 -ATOM 32 H 1 1 -1.602 -6.006 -2.007 0.00 0.00 0 -ATOM 33 H 1 1 -0.901 -6.310 -0.743 0.00 0.00 0 -ATOM 34 O 1 1 1.410 -5.256 -2.105 0.00 0.00 0 -ATOM 35 H 1 1 0.593 -5.828 -1.896 0.00 0.00 0 -ATOM 36 H 1 1 2.109 -5.878 -1.777 0.00 0.00 0 -ATOM 37 O 1 1 0.959 -2.589 -4.935 0.00 0.00 0 -ATOM 38 H 1 1 1.034 -3.525 -4.703 0.00 0.00 0 -ATOM 39 H 1 1 0.993 -2.662 -5.940 0.00 0.00 0 -ATOM 40 O 1 1 -1.390 -1.429 -4.489 0.00 0.00 0 -ATOM 41 H 1 1 -0.487 -1.835 -4.717 0.00 0.00 0 -ATOM 42 H 1 1 -1.226 -1.407 -3.442 0.00 0.00 0 -ATOM 43 O 1 1 1.239 -2.674 -1.295 0.00 0.00 0 -ATOM 44 H 1 1 1.480 -3.537 -1.650 0.00 0.00 0 -ATOM 45 H 1 1 2.038 -2.130 -1.606 0.00 0.00 0 -ATOM 46 O 1 1 -1.166 -1.460 -1.932 0.00 0.00 0 -ATOM 47 H 1 1 -0.427 -1.916 -1.534 0.00 0.00 0 -ATOM 48 H 1 1 -1.125 -0.502 -1.588 0.00 0.00 0 -ATOM 49 O 1 1 3.837 -6.052 -5.351 0.00 0.00 0 -ATOM 50 H 1 1 3.019 -5.554 -5.083 0.00 0.00 0 -ATOM 51 H 1 1 3.653 -6.143 -6.380 0.00 0.00 0 -ATOM 52 O 1 1 6.019 -5.088 -4.555 0.00 0.00 0 -ATOM 53 H 1 1 5.146 -5.525 -4.875 0.00 0.00 0 -ATOM 54 H 1 1 5.856 -4.170 -4.863 0.00 0.00 0 -ATOM 55 O 1 1 3.566 -6.767 -1.287 0.00 0.00 0 -ATOM 56 H 1 1 3.685 -7.703 -1.385 0.00 0.00 0 -ATOM 57 H 1 1 3.432 -6.686 -0.308 0.00 0.00 0 -ATOM 58 O 1 1 6.046 -5.472 -2.020 0.00 0.00 0 -ATOM 59 H 1 1 6.068 -5.310 -3.003 0.00 0.00 0 -ATOM 60 H 1 1 5.188 -5.834 -1.904 0.00 0.00 0 -ATOM 61 O 1 1 5.626 -2.402 -5.499 0.00 0.00 0 -ATOM 62 H 1 1 6.382 -1.926 -5.079 0.00 0.00 0 -ATOM 63 H 1 1 4.799 -2.076 -5.118 0.00 0.00 0 -ATOM 64 O 1 1 3.288 -1.236 -4.606 0.00 0.00 0 -ATOM 65 H 1 1 2.446 -1.722 -4.694 0.00 0.00 0 -ATOM 66 H 1 1 3.326 -1.314 -3.675 0.00 0.00 0 -ATOM 67 O 1 1 6.085 -3.078 -1.153 0.00 0.00 0 -ATOM 68 H 1 1 5.847 -3.971 -1.498 0.00 0.00 0 -ATOM 69 H 1 1 5.767 -3.113 -0.297 0.00 0.00 0 -ATOM 70 O 1 1 3.478 -1.382 -2.031 0.00 0.00 0 -ATOM 71 H 1 1 4.172 -1.895 -1.562 0.00 0.00 0 -ATOM 72 H 1 1 3.502 -0.463 -1.633 0.00 0.00 0 -ATOM 73 O 1 1 -5.785 1.539 -5.182 0.00 0.00 0 -ATOM 74 H 1 1 -5.751 0.566 -5.019 0.00 0.00 0 -ATOM 75 H 1 1 -5.740 1.482 -6.220 0.00 0.00 0 -ATOM 76 O 1 1 -3.517 2.876 -4.371 0.00 0.00 0 -ATOM 77 H 1 1 -4.334 2.415 -4.544 0.00 0.00 0 -ATOM 78 H 1 1 -2.821 2.335 -4.835 0.00 0.00 0 -ATOM 79 O 1 1 -5.606 1.347 -1.156 0.00 0.00 0 -ATOM 80 H 1 1 -5.580 0.421 -1.512 0.00 0.00 0 -ATOM 81 H 1 1 -6.360 1.761 -1.640 0.00 0.00 0 -ATOM 82 O 1 1 -3.232 2.835 -1.775 0.00 0.00 0 -ATOM 83 H 1 1 -3.281 2.808 -2.781 0.00 0.00 0 -ATOM 84 H 1 1 -4.059 2.474 -1.428 0.00 0.00 0 -ATOM 85 O 1 1 -3.100 5.426 -4.984 0.00 0.00 0 -ATOM 86 H 1 1 -3.304 4.509 -4.612 0.00 0.00 0 -ATOM 87 H 1 1 -3.992 5.855 -4.775 0.00 0.00 0 -ATOM 88 O 1 1 -5.374 6.448 -4.416 0.00 0.00 0 -ATOM 89 H 1 1 -5.496 7.381 -4.741 0.00 0.00 0 -ATOM 90 H 1 1 -5.593 6.647 -3.517 0.00 0.00 0 -ATOM 91 O 1 1 -3.143 5.470 -0.893 0.00 0.00 0 -ATOM 92 H 1 1 -3.090 4.573 -1.314 0.00 0.00 0 -ATOM 93 H 1 1 -2.341 5.878 -1.258 0.00 0.00 0 -ATOM 94 O 1 1 -5.534 6.599 -1.858 0.00 0.00 0 -ATOM 95 H 1 1 -5.458 7.522 -1.489 0.00 0.00 0 -ATOM 96 H 1 1 -4.724 6.219 -1.465 0.00 0.00 0 -ATOM 97 O 1 1 -1.508 1.264 -5.163 0.00 0.00 0 -ATOM 98 H 1 1 -1.455 0.291 -5.017 0.00 0.00 0 -ATOM 99 H 1 1 -1.547 1.232 -6.133 0.00 0.00 0 -ATOM 100 O 1 1 1.124 2.607 -4.718 0.00 0.00 0 -ATOM 101 H 1 1 0.253 2.191 -5.023 0.00 0.00 0 -ATOM 102 H 1 1 1.037 3.550 -5.048 0.00 0.00 0 -ATOM 103 O 1 1 -1.126 1.212 -1.269 0.00 0.00 0 -ATOM 104 H 1 1 -1.908 1.802 -1.475 0.00 0.00 0 -ATOM 105 H 1 1 -0.288 1.608 -1.627 0.00 0.00 0 -ATOM 106 O 1 1 1.385 2.394 -2.180 0.00 0.00 0 -ATOM 107 H 1 1 1.367 2.520 -3.148 0.00 0.00 0 -ATOM 108 H 1 1 1.248 3.291 -1.919 0.00 0.00 0 -ATOM 109 O 1 1 1.143 5.236 -5.380 0.00 0.00 0 -ATOM 110 H 1 1 0.359 5.753 -5.138 0.00 0.00 0 -ATOM 111 H 1 1 1.768 5.817 -5.023 0.00 0.00 0 -ATOM 112 O 1 1 -0.864 6.545 -4.568 0.00 0.00 0 -ATOM 113 H 1 1 -0.966 7.489 -4.915 0.00 0.00 0 -ATOM 114 H 1 1 -1.768 6.086 -4.805 0.00 0.00 0 -ATOM 115 O 1 1 1.453 5.014 -1.483 0.00 0.00 0 -ATOM 116 H 1 1 0.685 5.647 -1.656 0.00 0.00 0 -ATOM 117 H 1 1 1.312 4.939 -0.505 0.00 0.00 0 -ATOM 118 O 1 1 -0.651 6.572 -1.929 0.00 0.00 0 -ATOM 119 H 1 1 -0.635 7.552 -1.837 0.00 0.00 0 -ATOM 120 H 1 1 -0.573 6.615 -2.894 0.00 0.00 0 -ATOM 121 O 1 1 3.510 1.356 -5.214 0.00 0.00 0 -ATOM 122 H 1 1 3.403 0.348 -4.999 0.00 0.00 0 -ATOM 123 H 1 1 2.648 1.679 -4.919 0.00 0.00 0 -ATOM 124 O 1 1 5.575 2.894 -4.718 0.00 0.00 0 -ATOM 125 H 1 1 6.427 2.422 -4.870 0.00 0.00 0 -ATOM 126 H 1 1 4.877 2.230 -4.922 0.00 0.00 0 -ATOM 127 O 1 1 3.551 1.043 -1.192 0.00 0.00 0 -ATOM 128 H 1 1 2.837 1.559 -1.613 0.00 0.00 0 -ATOM 129 H 1 1 4.368 1.544 -1.459 0.00 0.00 0 -ATOM 130 O 1 1 5.578 2.437 -2.095 0.00 0.00 0 -ATOM 131 H 1 1 5.443 2.643 -3.004 0.00 0.00 0 -ATOM 132 H 1 1 5.677 3.417 -1.968 0.00 0.00 0 -ATOM 133 O 1 1 5.719 5.552 -5.280 0.00 0.00 0 -ATOM 134 H 1 1 6.648 5.681 -5.018 0.00 0.00 0 -ATOM 135 H 1 1 5.741 4.557 -4.959 0.00 0.00 0 -ATOM 136 O 1 1 3.497 6.788 -4.495 0.00 0.00 0 -ATOM 137 H 1 1 3.601 7.715 -4.778 0.00 0.00 0 -ATOM 138 H 1 1 4.385 6.385 -4.737 0.00 0.00 0 -ATOM 139 O 1 1 5.768 4.962 -1.729 0.00 0.00 0 -ATOM 140 H 1 1 6.450 5.520 -2.168 0.00 0.00 0 -ATOM 141 H 1 1 4.976 5.568 -1.663 0.00 0.00 0 -ATOM 142 O 1 1 3.610 6.414 -1.857 0.00 0.00 0 -ATOM 143 H 1 1 2.750 5.914 -1.656 0.00 0.00 0 -ATOM 144 H 1 1 3.407 6.537 -2.846 0.00 0.00 0 -ATOM 145 O 1 1 -5.674 -6.688 1.460 0.00 0.00 0 -ATOM 146 H 1 1 -6.516 -6.279 1.808 0.00 0.00 0 -ATOM 147 H 1 1 -5.864 -7.670 1.658 0.00 0.00 0 -ATOM 148 O 1 1 -3.509 -5.126 1.619 0.00 0.00 0 -ATOM 149 H 1 1 -4.241 -5.702 1.425 0.00 0.00 0 -ATOM 150 H 1 1 -2.788 -5.606 1.185 0.00 0.00 0 -ATOM 151 O 1 1 -5.274 -6.380 5.109 0.00 0.00 0 -ATOM 152 H 1 1 -5.344 -6.553 6.076 0.00 0.00 0 -ATOM 153 H 1 1 -6.157 -5.921 4.957 0.00 0.00 0 -ATOM 154 O 1 1 -3.253 -5.046 4.291 0.00 0.00 0 -ATOM 155 H 1 1 -3.340 -5.057 3.329 0.00 0.00 0 -ATOM 156 H 1 1 -4.073 -5.560 4.488 0.00 0.00 0 -ATOM 157 O 1 1 -3.664 -2.380 1.275 0.00 0.00 0 -ATOM 158 H 1 1 -3.529 -3.306 1.608 0.00 0.00 0 -ATOM 159 H 1 1 -2.861 -2.032 1.707 0.00 0.00 0 -ATOM 160 O 1 1 -6.136 -1.545 2.152 0.00 0.00 0 -ATOM 161 H 1 1 -5.338 -1.961 1.874 0.00 0.00 0 -ATOM 162 H 1 1 -6.004 -0.669 1.740 0.00 0.00 0 -ATOM 163 O 1 1 -3.611 -2.496 5.159 0.00 0.00 0 -ATOM 164 H 1 1 -3.622 -3.486 4.949 0.00 0.00 0 -ATOM 165 H 1 1 -2.768 -2.285 4.749 0.00 0.00 0 -ATOM 166 O 1 1 -5.930 -1.233 4.597 0.00 0.00 0 -ATOM 167 H 1 1 -6.033 -1.327 3.608 0.00 0.00 0 -ATOM 168 H 1 1 -5.000 -1.600 4.704 0.00 0.00 0 -ATOM 169 O 1 1 -0.970 -6.379 0.811 0.00 0.00 0 -ATOM 170 H 1 1 -0.237 -5.854 1.208 0.00 0.00 0 -ATOM 171 H 1 1 -0.787 -7.254 1.106 0.00 0.00 0 -ATOM 172 O 1 1 1.265 -5.323 1.715 0.00 0.00 0 -ATOM 173 H 1 1 1.229 -5.327 2.736 0.00 0.00 0 -ATOM 174 H 1 1 1.975 -5.990 1.577 0.00 0.00 0 -ATOM 175 O 1 1 -1.023 -6.205 5.241 0.00 0.00 0 -ATOM 176 H 1 1 -1.784 -5.706 4.899 0.00 0.00 0 -ATOM 177 H 1 1 -1.306 -7.126 4.950 0.00 0.00 0 -ATOM 178 O 1 1 1.172 -5.301 4.227 0.00 0.00 0 -ATOM 179 H 1 1 0.311 -5.658 4.565 0.00 0.00 0 -ATOM 180 H 1 1 1.171 -4.445 4.702 0.00 0.00 0 -ATOM 181 O 1 1 0.872 -2.746 1.226 0.00 0.00 0 -ATOM 182 H 1 1 0.888 -2.769 0.171 0.00 0.00 0 -ATOM 183 H 1 1 1.045 -3.691 1.359 0.00 0.00 0 -ATOM 184 O 1 1 -1.214 -1.404 2.078 0.00 0.00 0 -ATOM 185 H 1 1 -0.386 -1.822 1.827 0.00 0.00 0 -ATOM 186 H 1 1 -1.224 -0.524 1.614 0.00 0.00 0 -ATOM 187 O 1 1 1.074 -2.729 5.443 0.00 0.00 0 -ATOM 188 H 1 1 0.230 -2.212 5.231 0.00 0.00 0 -ATOM 189 H 1 1 1.777 -2.176 4.973 0.00 0.00 0 -ATOM 190 O 1 1 -1.123 -1.329 4.727 0.00 0.00 0 -ATOM 191 H 1 1 -1.023 -1.404 3.764 0.00 0.00 0 -ATOM 192 H 1 1 -1.213 -0.375 4.935 0.00 0.00 0 -ATOM 193 O 1 1 3.398 -6.948 1.330 0.00 0.00 0 -ATOM 194 H 1 1 4.269 -6.592 1.676 0.00 0.00 0 -ATOM 195 H 1 1 3.412 -7.860 1.653 0.00 0.00 0 -ATOM 196 O 1 1 5.633 -5.572 2.052 0.00 0.00 0 -ATOM 197 H 1 1 5.620 -5.320 3.002 0.00 0.00 0 -ATOM 198 H 1 1 5.384 -4.640 1.761 0.00 0.00 0 -ATOM 199 O 1 1 3.431 -6.395 5.111 0.00 0.00 0 -ATOM 200 H 1 1 2.561 -6.050 4.705 0.00 0.00 0 -ATOM 201 H 1 1 3.190 -7.348 4.822 0.00 0.00 0 -ATOM 202 O 1 1 5.919 -5.247 4.685 0.00 0.00 0 -ATOM 203 H 1 1 5.058 -5.676 4.848 0.00 0.00 0 -ATOM 204 H 1 1 5.681 -4.273 4.791 0.00 0.00 0 -ATOM 205 O 1 1 5.272 -3.029 1.458 0.00 0.00 0 -ATOM 206 H 1 1 6.056 -2.456 1.678 0.00 0.00 0 -ATOM 207 H 1 1 4.450 -2.454 1.505 0.00 0.00 0 -ATOM 208 O 1 1 3.020 -1.460 1.969 0.00 0.00 0 -ATOM 209 H 1 1 2.273 -2.043 1.787 0.00 0.00 0 -ATOM 210 H 1 1 2.860 -1.385 2.963 0.00 0.00 0 -ATOM 211 O 1 1 5.305 -2.564 4.948 0.00 0.00 0 -ATOM 212 H 1 1 5.377 -2.589 5.917 0.00 0.00 0 -ATOM 213 H 1 1 6.065 -1.896 4.840 0.00 0.00 0 -ATOM 214 O 1 1 3.020 -1.231 4.499 0.00 0.00 0 -ATOM 215 H 1 1 3.793 -1.798 4.683 0.00 0.00 0 -ATOM 216 H 1 1 3.235 -0.394 4.959 0.00 0.00 0 -ATOM 217 O 1 1 -5.647 1.112 1.397 0.00 0.00 0 -ATOM 218 H 1 1 -5.628 1.281 0.407 0.00 0.00 0 -ATOM 219 H 1 1 -6.511 1.666 1.560 0.00 0.00 0 -ATOM 220 O 1 1 -3.409 2.396 2.241 0.00 0.00 0 -ATOM 221 H 1 1 -4.232 1.849 1.979 0.00 0.00 0 -ATOM 222 H 1 1 -2.700 1.722 1.962 0.00 0.00 0 -ATOM 223 O 1 1 -5.721 1.319 5.268 0.00 0.00 0 -ATOM 224 H 1 1 -5.997 0.393 5.002 0.00 0.00 0 -ATOM 225 H 1 1 -6.480 1.823 4.822 0.00 0.00 0 -ATOM 226 O 1 1 -3.618 2.877 4.893 0.00 0.00 0 -ATOM 227 H 1 1 -3.651 2.794 3.860 0.00 0.00 0 -ATOM 228 H 1 1 -4.390 2.249 5.112 0.00 0.00 0 -ATOM 229 O 1 1 -3.518 5.211 1.677 0.00 0.00 0 -ATOM 230 H 1 1 -3.564 5.211 0.694 0.00 0.00 0 -ATOM 231 H 1 1 -3.404 4.226 1.742 0.00 0.00 0 -ATOM 232 O 1 1 -5.921 6.281 1.973 0.00 0.00 0 -ATOM 233 H 1 1 -5.008 5.882 1.982 0.00 0.00 0 -ATOM 234 H 1 1 -5.890 6.297 2.951 0.00 0.00 0 -ATOM 235 O 1 1 -3.337 5.383 5.482 0.00 0.00 0 -ATOM 236 H 1 1 -3.180 5.377 6.462 0.00 0.00 0 -ATOM 237 H 1 1 -3.454 4.378 5.358 0.00 0.00 0 -ATOM 238 O 1 1 -5.488 6.563 4.537 0.00 0.00 0 -ATOM 239 H 1 1 -5.354 7.563 4.789 0.00 0.00 0 -ATOM 240 H 1 1 -4.684 6.186 4.912 0.00 0.00 0 -ATOM 241 O 1 1 -1.352 1.106 1.229 0.00 0.00 0 -ATOM 242 H 1 1 -1.214 1.204 0.249 0.00 0.00 0 -ATOM 243 H 1 1 -0.397 1.534 1.508 0.00 0.00 0 -ATOM 244 O 1 1 1.029 2.285 1.874 0.00 0.00 0 -ATOM 245 H 1 1 0.916 2.331 2.850 0.00 0.00 0 -ATOM 246 H 1 1 1.923 1.965 1.817 0.00 0.00 0 -ATOM 247 O 1 1 -1.277 1.320 5.298 0.00 0.00 0 -ATOM 248 H 1 1 -2.064 1.921 5.226 0.00 0.00 0 -ATOM 249 H 1 1 -0.533 1.878 4.896 0.00 0.00 0 -ATOM 250 O 1 1 0.931 2.495 4.397 0.00 0.00 0 -ATOM 251 H 1 1 0.809 3.369 4.767 0.00 0.00 0 -ATOM 252 H 1 1 1.843 2.302 4.745 0.00 0.00 0 -ATOM 253 O 1 1 1.179 4.986 1.138 0.00 0.00 0 -ATOM 254 H 1 1 0.949 4.059 1.365 0.00 0.00 0 -ATOM 255 H 1 1 0.426 5.467 1.509 0.00 0.00 0 -ATOM 256 O 1 1 -0.986 6.747 1.994 0.00 0.00 0 -ATOM 257 H 1 1 -1.832 6.303 1.848 0.00 0.00 0 -ATOM 258 H 1 1 -0.945 6.747 2.936 0.00 0.00 0 -ATOM 259 O 1 1 0.802 5.057 5.128 0.00 0.00 0 -ATOM 260 H 1 1 0.981 5.154 6.119 0.00 0.00 0 -ATOM 261 H 1 1 1.588 5.520 4.730 0.00 0.00 0 -ATOM 262 O 1 1 -1.258 6.913 4.742 0.00 0.00 0 -ATOM 263 H 1 1 -2.026 6.325 4.988 0.00 0.00 0 -ATOM 264 H 1 1 -0.500 6.312 4.822 0.00 0.00 0 -ATOM 265 O 1 1 3.440 1.047 1.537 0.00 0.00 0 -ATOM 266 H 1 1 3.596 0.896 0.575 0.00 0.00 0 -ATOM 267 H 1 1 3.347 0.070 1.839 0.00 0.00 0 -ATOM 268 O 1 1 5.744 2.419 1.789 0.00 0.00 0 -ATOM 269 H 1 1 4.780 2.121 1.661 0.00 0.00 0 -ATOM 270 H 1 1 5.687 3.360 1.430 0.00 0.00 0 -ATOM 271 O 1 1 3.208 1.930 5.411 0.00 0.00 0 -ATOM 272 H 1 1 3.436 1.891 6.396 0.00 0.00 0 -ATOM 273 H 1 1 4.085 2.303 5.062 0.00 0.00 0 -ATOM 274 O 1 1 5.622 2.817 4.547 0.00 0.00 0 -ATOM 275 H 1 1 5.650 2.714 3.581 0.00 0.00 0 -ATOM 276 H 1 1 5.521 3.761 4.714 0.00 0.00 0 -ATOM 277 O 1 1 5.592 4.977 0.944 0.00 0.00 0 -ATOM 278 H 1 1 5.694 5.032 -0.026 0.00 0.00 0 -ATOM 279 H 1 1 6.376 5.501 1.264 0.00 0.00 0 -ATOM 280 O 1 1 3.485 6.214 2.094 0.00 0.00 0 -ATOM 281 H 1 1 2.610 5.870 1.623 0.00 0.00 0 -ATOM 282 H 1 1 4.198 5.669 1.633 0.00 0.00 0 -ATOM 283 O 1 1 5.403 5.496 5.171 0.00 0.00 0 -ATOM 284 H 1 1 5.474 5.550 6.164 0.00 0.00 0 -ATOM 285 H 1 1 6.335 5.712 4.978 0.00 0.00 0 -ATOM 286 O 1 1 3.067 6.793 4.575 0.00 0.00 0 -ATOM 287 H 1 1 3.397 6.619 3.681 0.00 0.00 0 -ATOM 288 H 1 1 3.889 6.290 5.028 0.00 0.00 0 -END -TITLE Step: 960 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.037 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.504 -6.755 -5.230 0.00 0.00 0 -ATOM 2 H 1 1 -4.708 -6.198 -4.952 0.00 0.00 0 -ATOM 3 H 1 1 -6.190 -6.110 -5.114 0.00 0.00 0 -ATOM 4 O 1 1 -3.587 -5.241 -4.561 0.00 0.00 0 -ATOM 5 H 1 1 -3.390 -5.132 -3.609 0.00 0.00 0 -ATOM 6 H 1 1 -3.713 -4.340 -4.836 0.00 0.00 0 -ATOM 7 O 1 1 -5.207 -6.524 -1.062 0.00 0.00 0 -ATOM 8 H 1 1 -6.029 -6.125 -1.355 0.00 0.00 0 -ATOM 9 H 1 1 -5.365 -6.612 -0.046 0.00 0.00 0 -ATOM 10 O 1 1 -3.040 -5.163 -1.999 0.00 0.00 0 -ATOM 11 H 1 1 -3.829 -5.739 -1.590 0.00 0.00 0 -ATOM 12 H 1 1 -3.392 -4.294 -1.682 0.00 0.00 0 -ATOM 13 O 1 1 -3.681 -2.455 -5.177 0.00 0.00 0 -ATOM 14 H 1 1 -2.847 -1.958 -5.020 0.00 0.00 0 -ATOM 15 H 1 1 -3.603 -2.488 -6.130 0.00 0.00 0 -ATOM 16 O 1 1 -5.798 -1.058 -4.473 0.00 0.00 0 -ATOM 17 H 1 1 -5.075 -1.625 -4.773 0.00 0.00 0 -ATOM 18 H 1 1 -5.852 -1.092 -3.466 0.00 0.00 0 -ATOM 19 O 1 1 -3.590 -2.455 -1.345 0.00 0.00 0 -ATOM 20 H 1 1 -2.663 -2.106 -1.472 0.00 0.00 0 -ATOM 21 H 1 1 -3.640 -2.320 -0.324 0.00 0.00 0 -ATOM 22 O 1 1 -5.849 -1.222 -1.947 0.00 0.00 0 -ATOM 23 H 1 1 -5.022 -1.750 -1.771 0.00 0.00 0 -ATOM 24 H 1 1 -6.461 -1.948 -1.741 0.00 0.00 0 -ATOM 25 O 1 1 -1.154 -6.449 -5.098 0.00 0.00 0 -ATOM 26 H 1 1 -2.042 -6.010 -5.028 0.00 0.00 0 -ATOM 27 H 1 1 -1.091 -6.437 -6.070 0.00 0.00 0 -ATOM 28 O 1 1 1.358 -5.203 -4.674 0.00 0.00 0 -ATOM 29 H 1 1 0.434 -5.665 -4.815 0.00 0.00 0 -ATOM 30 H 1 1 1.298 -5.324 -3.735 0.00 0.00 0 -ATOM 31 O 1 1 -0.771 -6.450 -1.765 0.00 0.00 0 -ATOM 32 H 1 1 -1.632 -5.979 -2.046 0.00 0.00 0 -ATOM 33 H 1 1 -0.914 -6.289 -0.732 0.00 0.00 0 -ATOM 34 O 1 1 1.416 -5.252 -2.113 0.00 0.00 0 -ATOM 35 H 1 1 0.629 -5.818 -1.905 0.00 0.00 0 -ATOM 36 H 1 1 2.102 -5.832 -1.768 0.00 0.00 0 -ATOM 37 O 1 1 0.944 -2.583 -4.951 0.00 0.00 0 -ATOM 38 H 1 1 1.058 -3.509 -4.716 0.00 0.00 0 -ATOM 39 H 1 1 0.971 -2.651 -5.968 0.00 0.00 0 -ATOM 40 O 1 1 -1.379 -1.430 -4.499 0.00 0.00 0 -ATOM 41 H 1 1 -0.490 -1.837 -4.746 0.00 0.00 0 -ATOM 42 H 1 1 -1.204 -1.435 -3.528 0.00 0.00 0 -ATOM 43 O 1 1 1.222 -2.658 -1.306 0.00 0.00 0 -ATOM 44 H 1 1 1.458 -3.595 -1.675 0.00 0.00 0 -ATOM 45 H 1 1 2.024 -2.154 -1.575 0.00 0.00 0 -ATOM 46 O 1 1 -1.170 -1.447 -1.933 0.00 0.00 0 -ATOM 47 H 1 1 -0.435 -1.849 -1.479 0.00 0.00 0 -ATOM 48 H 1 1 -1.169 -0.554 -1.595 0.00 0.00 0 -ATOM 49 O 1 1 3.842 -6.051 -5.353 0.00 0.00 0 -ATOM 50 H 1 1 2.985 -5.554 -5.055 0.00 0.00 0 -ATOM 51 H 1 1 3.615 -6.154 -6.370 0.00 0.00 0 -ATOM 52 O 1 1 6.029 -5.070 -4.556 0.00 0.00 0 -ATOM 53 H 1 1 5.128 -5.552 -4.868 0.00 0.00 0 -ATOM 54 H 1 1 5.790 -4.119 -4.786 0.00 0.00 0 -ATOM 55 O 1 1 3.575 -6.751 -1.287 0.00 0.00 0 -ATOM 56 H 1 1 3.708 -7.735 -1.381 0.00 0.00 0 -ATOM 57 H 1 1 3.473 -6.666 -0.344 0.00 0.00 0 -ATOM 58 O 1 1 6.043 -5.482 -2.019 0.00 0.00 0 -ATOM 59 H 1 1 6.085 -5.369 -2.972 0.00 0.00 0 -ATOM 60 H 1 1 5.122 -5.813 -1.892 0.00 0.00 0 -ATOM 61 O 1 1 5.619 -2.415 -5.488 0.00 0.00 0 -ATOM 62 H 1 1 6.362 -1.931 -5.082 0.00 0.00 0 -ATOM 63 H 1 1 4.745 -2.098 -5.063 0.00 0.00 0 -ATOM 64 O 1 1 3.286 -1.246 -4.621 0.00 0.00 0 -ATOM 65 H 1 1 2.494 -1.800 -4.695 0.00 0.00 0 -ATOM 66 H 1 1 3.312 -1.350 -3.667 0.00 0.00 0 -ATOM 67 O 1 1 6.077 -3.079 -1.157 0.00 0.00 0 -ATOM 68 H 1 1 5.812 -3.990 -1.492 0.00 0.00 0 -ATOM 69 H 1 1 5.769 -3.142 -0.214 0.00 0.00 0 -ATOM 70 O 1 1 3.486 -1.392 -2.029 0.00 0.00 0 -ATOM 71 H 1 1 4.121 -1.838 -1.575 0.00 0.00 0 -ATOM 72 H 1 1 3.486 -0.488 -1.621 0.00 0.00 0 -ATOM 73 O 1 1 -5.765 1.537 -5.179 0.00 0.00 0 -ATOM 74 H 1 1 -5.725 0.538 -5.086 0.00 0.00 0 -ATOM 75 H 1 1 -5.755 1.510 -6.166 0.00 0.00 0 -ATOM 76 O 1 1 -3.520 2.870 -4.371 0.00 0.00 0 -ATOM 77 H 1 1 -4.381 2.423 -4.586 0.00 0.00 0 -ATOM 78 H 1 1 -2.860 2.291 -4.886 0.00 0.00 0 -ATOM 79 O 1 1 -5.582 1.338 -1.155 0.00 0.00 0 -ATOM 80 H 1 1 -5.540 0.395 -1.514 0.00 0.00 0 -ATOM 81 H 1 1 -6.374 1.729 -1.644 0.00 0.00 0 -ATOM 82 O 1 1 -3.236 2.820 -1.765 0.00 0.00 0 -ATOM 83 H 1 1 -3.329 2.820 -2.703 0.00 0.00 0 -ATOM 84 H 1 1 -4.087 2.453 -1.475 0.00 0.00 0 -ATOM 85 O 1 1 -3.104 5.421 -4.985 0.00 0.00 0 -ATOM 86 H 1 1 -3.282 4.497 -4.682 0.00 0.00 0 -ATOM 87 H 1 1 -3.984 5.836 -4.757 0.00 0.00 0 -ATOM 88 O 1 1 -5.371 6.454 -4.408 0.00 0.00 0 -ATOM 89 H 1 1 -5.529 7.365 -4.751 0.00 0.00 0 -ATOM 90 H 1 1 -5.581 6.622 -3.423 0.00 0.00 0 -ATOM 91 O 1 1 -3.140 5.467 -0.902 0.00 0.00 0 -ATOM 92 H 1 1 -3.080 4.571 -1.259 0.00 0.00 0 -ATOM 93 H 1 1 -2.380 5.890 -1.230 0.00 0.00 0 -ATOM 94 O 1 1 -5.533 6.595 -1.845 0.00 0.00 0 -ATOM 95 H 1 1 -5.509 7.489 -1.460 0.00 0.00 0 -ATOM 96 H 1 1 -4.707 6.228 -1.506 0.00 0.00 0 -ATOM 97 O 1 1 -1.510 1.264 -5.145 0.00 0.00 0 -ATOM 98 H 1 1 -1.425 0.286 -4.965 0.00 0.00 0 -ATOM 99 H 1 1 -1.509 1.252 -6.140 0.00 0.00 0 -ATOM 100 O 1 1 1.128 2.610 -4.737 0.00 0.00 0 -ATOM 101 H 1 1 0.268 2.238 -5.013 0.00 0.00 0 -ATOM 102 H 1 1 1.000 3.526 -5.026 0.00 0.00 0 -ATOM 103 O 1 1 -1.125 1.210 -1.275 0.00 0.00 0 -ATOM 104 H 1 1 -1.854 1.842 -1.458 0.00 0.00 0 -ATOM 105 H 1 1 -0.302 1.651 -1.642 0.00 0.00 0 -ATOM 106 O 1 1 1.391 2.399 -2.156 0.00 0.00 0 -ATOM 107 H 1 1 1.435 2.544 -3.187 0.00 0.00 0 -ATOM 108 H 1 1 1.253 3.337 -1.899 0.00 0.00 0 -ATOM 109 O 1 1 1.145 5.232 -5.388 0.00 0.00 0 -ATOM 110 H 1 1 0.308 5.765 -5.147 0.00 0.00 0 -ATOM 111 H 1 1 1.799 5.830 -5.001 0.00 0.00 0 -ATOM 112 O 1 1 -0.854 6.545 -4.582 0.00 0.00 0 -ATOM 113 H 1 1 -0.968 7.434 -4.818 0.00 0.00 0 -ATOM 114 H 1 1 -1.715 6.114 -4.801 0.00 0.00 0 -ATOM 115 O 1 1 1.447 5.029 -1.493 0.00 0.00 0 -ATOM 116 H 1 1 0.648 5.574 -1.661 0.00 0.00 0 -ATOM 117 H 1 1 1.393 4.962 -0.499 0.00 0.00 0 -ATOM 118 O 1 1 -0.665 6.580 -1.920 0.00 0.00 0 -ATOM 119 H 1 1 -0.638 7.588 -1.803 0.00 0.00 0 -ATOM 120 H 1 1 -0.591 6.629 -2.929 0.00 0.00 0 -ATOM 121 O 1 1 3.501 1.350 -5.219 0.00 0.00 0 -ATOM 122 H 1 1 3.370 0.358 -5.025 0.00 0.00 0 -ATOM 123 H 1 1 2.662 1.697 -4.810 0.00 0.00 0 -ATOM 124 O 1 1 5.569 2.891 -4.712 0.00 0.00 0 -ATOM 125 H 1 1 6.423 2.378 -4.924 0.00 0.00 0 -ATOM 126 H 1 1 4.876 2.212 -4.919 0.00 0.00 0 -ATOM 127 O 1 1 3.566 1.060 -1.207 0.00 0.00 0 -ATOM 128 H 1 1 2.845 1.603 -1.574 0.00 0.00 0 -ATOM 129 H 1 1 4.366 1.548 -1.481 0.00 0.00 0 -ATOM 130 O 1 1 5.583 2.435 -2.097 0.00 0.00 0 -ATOM 131 H 1 1 5.412 2.646 -3.082 0.00 0.00 0 -ATOM 132 H 1 1 5.634 3.447 -1.925 0.00 0.00 0 -ATOM 133 O 1 1 5.730 5.559 -5.269 0.00 0.00 0 -ATOM 134 H 1 1 6.687 5.698 -5.012 0.00 0.00 0 -ATOM 135 H 1 1 5.734 4.610 -5.001 0.00 0.00 0 -ATOM 136 O 1 1 3.498 6.786 -4.512 0.00 0.00 0 -ATOM 137 H 1 1 3.625 7.691 -4.744 0.00 0.00 0 -ATOM 138 H 1 1 4.340 6.423 -4.710 0.00 0.00 0 -ATOM 139 O 1 1 5.766 4.973 -1.731 0.00 0.00 0 -ATOM 140 H 1 1 6.403 5.492 -2.227 0.00 0.00 0 -ATOM 141 H 1 1 4.999 5.579 -1.649 0.00 0.00 0 -ATOM 142 O 1 1 3.616 6.405 -1.843 0.00 0.00 0 -ATOM 143 H 1 1 2.768 5.937 -1.620 0.00 0.00 0 -ATOM 144 H 1 1 3.395 6.479 -2.811 0.00 0.00 0 -ATOM 145 O 1 1 -5.666 -6.691 1.468 0.00 0.00 0 -ATOM 146 H 1 1 -6.527 -6.246 1.766 0.00 0.00 0 -ATOM 147 H 1 1 -5.839 -7.653 1.601 0.00 0.00 0 -ATOM 148 O 1 1 -3.505 -5.124 1.623 0.00 0.00 0 -ATOM 149 H 1 1 -4.276 -5.706 1.427 0.00 0.00 0 -ATOM 150 H 1 1 -2.763 -5.626 1.204 0.00 0.00 0 -ATOM 151 O 1 1 -5.281 -6.377 5.113 0.00 0.00 0 -ATOM 152 H 1 1 -5.416 -6.543 6.058 0.00 0.00 0 -ATOM 153 H 1 1 -6.193 -5.949 4.950 0.00 0.00 0 -ATOM 154 O 1 1 -3.245 -5.040 4.289 0.00 0.00 0 -ATOM 155 H 1 1 -3.368 -5.084 3.285 0.00 0.00 0 -ATOM 156 H 1 1 -4.124 -5.536 4.559 0.00 0.00 0 -ATOM 157 O 1 1 -3.674 -2.392 1.280 0.00 0.00 0 -ATOM 158 H 1 1 -3.575 -3.312 1.602 0.00 0.00 0 -ATOM 159 H 1 1 -2.898 -2.092 1.708 0.00 0.00 0 -ATOM 160 O 1 1 -6.141 -1.546 2.159 0.00 0.00 0 -ATOM 161 H 1 1 -5.297 -1.989 1.889 0.00 0.00 0 -ATOM 162 H 1 1 -5.986 -0.649 1.695 0.00 0.00 0 -ATOM 163 O 1 1 -3.626 -2.513 5.160 0.00 0.00 0 -ATOM 164 H 1 1 -3.630 -3.441 4.934 0.00 0.00 0 -ATOM 165 H 1 1 -2.746 -2.316 4.724 0.00 0.00 0 -ATOM 166 O 1 1 -5.932 -1.224 4.606 0.00 0.00 0 -ATOM 167 H 1 1 -6.058 -1.286 3.582 0.00 0.00 0 -ATOM 168 H 1 1 -5.038 -1.580 4.657 0.00 0.00 0 -ATOM 169 O 1 1 -0.956 -6.374 0.788 0.00 0.00 0 -ATOM 170 H 1 1 -0.217 -5.861 1.192 0.00 0.00 0 -ATOM 171 H 1 1 -0.782 -7.255 1.156 0.00 0.00 0 -ATOM 172 O 1 1 1.260 -5.333 1.696 0.00 0.00 0 -ATOM 173 H 1 1 1.190 -5.337 2.705 0.00 0.00 0 -ATOM 174 H 1 1 1.953 -5.968 1.578 0.00 0.00 0 -ATOM 175 O 1 1 -1.010 -6.189 5.260 0.00 0.00 0 -ATOM 176 H 1 1 -1.812 -5.711 4.864 0.00 0.00 0 -ATOM 177 H 1 1 -1.380 -7.128 4.963 0.00 0.00 0 -ATOM 178 O 1 1 1.178 -5.290 4.238 0.00 0.00 0 -ATOM 179 H 1 1 0.347 -5.694 4.542 0.00 0.00 0 -ATOM 180 H 1 1 1.177 -4.417 4.664 0.00 0.00 0 -ATOM 181 O 1 1 0.875 -2.756 1.221 0.00 0.00 0 -ATOM 182 H 1 1 0.806 -2.704 0.227 0.00 0.00 0 -ATOM 183 H 1 1 1.069 -3.700 1.391 0.00 0.00 0 -ATOM 184 O 1 1 -1.211 -1.396 2.077 0.00 0.00 0 -ATOM 185 H 1 1 -0.379 -1.833 1.777 0.00 0.00 0 -ATOM 186 H 1 1 -1.189 -0.572 1.544 0.00 0.00 0 -ATOM 187 O 1 1 1.072 -2.732 5.443 0.00 0.00 0 -ATOM 188 H 1 1 0.251 -2.177 5.213 0.00 0.00 0 -ATOM 189 H 1 1 1.756 -2.143 4.999 0.00 0.00 0 -ATOM 190 O 1 1 -1.116 -1.331 4.742 0.00 0.00 0 -ATOM 191 H 1 1 -1.030 -1.292 3.754 0.00 0.00 0 -ATOM 192 H 1 1 -1.222 -0.365 4.918 0.00 0.00 0 -ATOM 193 O 1 1 3.406 -6.942 1.337 0.00 0.00 0 -ATOM 194 H 1 1 4.203 -6.574 1.660 0.00 0.00 0 -ATOM 195 H 1 1 3.394 -7.874 1.618 0.00 0.00 0 -ATOM 196 O 1 1 5.632 -5.570 2.047 0.00 0.00 0 -ATOM 197 H 1 1 5.663 -5.278 3.005 0.00 0.00 0 -ATOM 198 H 1 1 5.429 -4.605 1.783 0.00 0.00 0 -ATOM 199 O 1 1 3.439 -6.398 5.119 0.00 0.00 0 -ATOM 200 H 1 1 2.622 -5.994 4.804 0.00 0.00 0 -ATOM 201 H 1 1 3.218 -7.352 4.851 0.00 0.00 0 -ATOM 202 O 1 1 5.916 -5.243 4.682 0.00 0.00 0 -ATOM 203 H 1 1 5.057 -5.613 4.823 0.00 0.00 0 -ATOM 204 H 1 1 5.728 -4.265 4.777 0.00 0.00 0 -ATOM 205 O 1 1 5.289 -3.030 1.463 0.00 0.00 0 -ATOM 206 H 1 1 6.028 -2.444 1.719 0.00 0.00 0 -ATOM 207 H 1 1 4.522 -2.494 1.493 0.00 0.00 0 -ATOM 208 O 1 1 3.017 -1.463 1.966 0.00 0.00 0 -ATOM 209 H 1 1 2.190 -2.033 1.811 0.00 0.00 0 -ATOM 210 H 1 1 2.886 -1.428 2.927 0.00 0.00 0 -ATOM 211 O 1 1 5.311 -2.564 4.948 0.00 0.00 0 -ATOM 212 H 1 1 5.364 -2.596 5.949 0.00 0.00 0 -ATOM 213 H 1 1 6.075 -1.909 4.822 0.00 0.00 0 -ATOM 214 O 1 1 3.024 -1.238 4.498 0.00 0.00 0 -ATOM 215 H 1 1 3.825 -1.833 4.651 0.00 0.00 0 -ATOM 216 H 1 1 3.262 -0.439 4.972 0.00 0.00 0 -ATOM 217 O 1 1 -5.655 1.110 1.391 0.00 0.00 0 -ATOM 218 H 1 1 -5.632 1.253 0.440 0.00 0.00 0 -ATOM 219 H 1 1 -6.442 1.622 1.588 0.00 0.00 0 -ATOM 220 O 1 1 -3.410 2.399 2.251 0.00 0.00 0 -ATOM 221 H 1 1 -4.219 1.864 1.974 0.00 0.00 0 -ATOM 222 H 1 1 -2.693 1.765 1.962 0.00 0.00 0 -ATOM 223 O 1 1 -5.730 1.335 5.276 0.00 0.00 0 -ATOM 224 H 1 1 -5.969 0.448 4.971 0.00 0.00 0 -ATOM 225 H 1 1 -6.496 1.837 4.837 0.00 0.00 0 -ATOM 226 O 1 1 -3.607 2.862 4.896 0.00 0.00 0 -ATOM 227 H 1 1 -3.694 2.827 3.897 0.00 0.00 0 -ATOM 228 H 1 1 -4.451 2.240 5.056 0.00 0.00 0 -ATOM 229 O 1 1 -3.536 5.208 1.667 0.00 0.00 0 -ATOM 230 H 1 1 -3.593 5.209 0.667 0.00 0.00 0 -ATOM 231 H 1 1 -3.414 4.268 1.777 0.00 0.00 0 -ATOM 232 O 1 1 -5.912 6.292 1.965 0.00 0.00 0 -ATOM 233 H 1 1 -5.037 5.857 1.985 0.00 0.00 0 -ATOM 234 H 1 1 -5.871 6.371 2.935 0.00 0.00 0 -ATOM 235 O 1 1 -3.348 5.384 5.476 0.00 0.00 0 -ATOM 236 H 1 1 -3.212 5.430 6.393 0.00 0.00 0 -ATOM 237 H 1 1 -3.445 4.422 5.342 0.00 0.00 0 -ATOM 238 O 1 1 -5.495 6.553 4.523 0.00 0.00 0 -ATOM 239 H 1 1 -5.349 7.525 4.777 0.00 0.00 0 -ATOM 240 H 1 1 -4.657 6.170 4.952 0.00 0.00 0 -ATOM 241 O 1 1 -1.342 1.123 1.238 0.00 0.00 0 -ATOM 242 H 1 1 -1.205 1.197 0.243 0.00 0.00 0 -ATOM 243 H 1 1 -0.441 1.472 1.476 0.00 0.00 0 -ATOM 244 O 1 1 1.033 2.286 1.867 0.00 0.00 0 -ATOM 245 H 1 1 0.896 2.332 2.884 0.00 0.00 0 -ATOM 246 H 1 1 1.935 1.959 1.809 0.00 0.00 0 -ATOM 247 O 1 1 -1.292 1.319 5.301 0.00 0.00 0 -ATOM 248 H 1 1 -2.089 1.877 5.144 0.00 0.00 0 -ATOM 249 H 1 1 -0.558 1.890 4.877 0.00 0.00 0 -ATOM 250 O 1 1 0.934 2.508 4.393 0.00 0.00 0 -ATOM 251 H 1 1 0.813 3.401 4.756 0.00 0.00 0 -ATOM 252 H 1 1 1.816 2.314 4.768 0.00 0.00 0 -ATOM 253 O 1 1 1.184 4.981 1.140 0.00 0.00 0 -ATOM 254 H 1 1 0.872 4.082 1.383 0.00 0.00 0 -ATOM 255 H 1 1 0.433 5.500 1.488 0.00 0.00 0 -ATOM 256 O 1 1 -0.978 6.756 1.983 0.00 0.00 0 -ATOM 257 H 1 1 -1.787 6.270 1.834 0.00 0.00 0 -ATOM 258 H 1 1 -0.948 6.779 2.975 0.00 0.00 0 -ATOM 259 O 1 1 0.771 5.053 5.127 0.00 0.00 0 -ATOM 260 H 1 1 1.009 5.172 6.099 0.00 0.00 0 -ATOM 261 H 1 1 1.544 5.473 4.741 0.00 0.00 0 -ATOM 262 O 1 1 -1.265 6.908 4.742 0.00 0.00 0 -ATOM 263 H 1 1 -1.971 6.299 4.997 0.00 0.00 0 -ATOM 264 H 1 1 -0.512 6.377 4.853 0.00 0.00 0 -ATOM 265 O 1 1 3.426 1.041 1.540 0.00 0.00 0 -ATOM 266 H 1 1 3.536 0.802 0.622 0.00 0.00 0 -ATOM 267 H 1 1 3.309 0.064 1.869 0.00 0.00 0 -ATOM 268 O 1 1 5.737 2.409 1.799 0.00 0.00 0 -ATOM 269 H 1 1 4.801 2.083 1.659 0.00 0.00 0 -ATOM 270 H 1 1 5.704 3.346 1.430 0.00 0.00 0 -ATOM 271 O 1 1 3.218 1.931 5.416 0.00 0.00 0 -ATOM 272 H 1 1 3.463 1.851 6.373 0.00 0.00 0 -ATOM 273 H 1 1 4.047 2.299 5.054 0.00 0.00 0 -ATOM 274 O 1 1 5.624 2.831 4.540 0.00 0.00 0 -ATOM 275 H 1 1 5.575 2.705 3.539 0.00 0.00 0 -ATOM 276 H 1 1 5.466 3.769 4.732 0.00 0.00 0 -ATOM 277 O 1 1 5.574 4.982 0.941 0.00 0.00 0 -ATOM 278 H 1 1 5.704 5.039 -0.091 0.00 0.00 0 -ATOM 279 H 1 1 6.373 5.566 1.255 0.00 0.00 0 -ATOM 280 O 1 1 3.479 6.217 2.097 0.00 0.00 0 -ATOM 281 H 1 1 2.651 5.871 1.648 0.00 0.00 0 -ATOM 282 H 1 1 4.231 5.716 1.682 0.00 0.00 0 -ATOM 283 O 1 1 5.406 5.481 5.168 0.00 0.00 0 -ATOM 284 H 1 1 5.448 5.545 6.153 0.00 0.00 0 -ATOM 285 H 1 1 6.332 5.734 4.997 0.00 0.00 0 -ATOM 286 O 1 1 3.060 6.784 4.577 0.00 0.00 0 -ATOM 287 H 1 1 3.292 6.597 3.639 0.00 0.00 0 -ATOM 288 H 1 1 3.876 6.295 4.934 0.00 0.00 0 -END -TITLE Step: 970 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.036 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.509 -6.748 -5.215 0.00 0.00 0 -ATOM 2 H 1 1 -4.698 -6.197 -4.911 0.00 0.00 0 -ATOM 3 H 1 1 -6.206 -6.099 -5.064 0.00 0.00 0 -ATOM 4 O 1 1 -3.572 -5.257 -4.562 0.00 0.00 0 -ATOM 5 H 1 1 -3.453 -5.167 -3.551 0.00 0.00 0 -ATOM 6 H 1 1 -3.729 -4.328 -4.825 0.00 0.00 0 -ATOM 7 O 1 1 -5.197 -6.532 -1.051 0.00 0.00 0 -ATOM 8 H 1 1 -6.044 -6.164 -1.367 0.00 0.00 0 -ATOM 9 H 1 1 -5.363 -6.591 -0.070 0.00 0.00 0 -ATOM 10 O 1 1 -3.039 -5.171 -2.008 0.00 0.00 0 -ATOM 11 H 1 1 -3.846 -5.694 -1.578 0.00 0.00 0 -ATOM 12 H 1 1 -3.354 -4.286 -1.644 0.00 0.00 0 -ATOM 13 O 1 1 -3.682 -2.461 -5.178 0.00 0.00 0 -ATOM 14 H 1 1 -2.872 -1.956 -5.000 0.00 0.00 0 -ATOM 15 H 1 1 -3.573 -2.531 -6.136 0.00 0.00 0 -ATOM 16 O 1 1 -5.800 -1.063 -4.465 0.00 0.00 0 -ATOM 17 H 1 1 -5.028 -1.627 -4.784 0.00 0.00 0 -ATOM 18 H 1 1 -5.825 -1.119 -3.452 0.00 0.00 0 -ATOM 19 O 1 1 -3.586 -2.456 -1.327 0.00 0.00 0 -ATOM 20 H 1 1 -2.673 -2.108 -1.505 0.00 0.00 0 -ATOM 21 H 1 1 -3.647 -2.382 -0.335 0.00 0.00 0 -ATOM 22 O 1 1 -5.845 -1.228 -1.945 0.00 0.00 0 -ATOM 23 H 1 1 -5.063 -1.772 -1.740 0.00 0.00 0 -ATOM 24 H 1 1 -6.453 -1.972 -1.739 0.00 0.00 0 -ATOM 25 O 1 1 -1.156 -6.441 -5.105 0.00 0.00 0 -ATOM 26 H 1 1 -2.026 -5.995 -5.031 0.00 0.00 0 -ATOM 27 H 1 1 -1.086 -6.397 -6.095 0.00 0.00 0 -ATOM 28 O 1 1 1.365 -5.219 -4.675 0.00 0.00 0 -ATOM 29 H 1 1 0.494 -5.609 -4.846 0.00 0.00 0 -ATOM 30 H 1 1 1.276 -5.322 -3.719 0.00 0.00 0 -ATOM 31 O 1 1 -0.767 -6.446 -1.772 0.00 0.00 0 -ATOM 32 H 1 1 -1.629 -5.968 -2.071 0.00 0.00 0 -ATOM 33 H 1 1 -0.919 -6.293 -0.791 0.00 0.00 0 -ATOM 34 O 1 1 1.423 -5.245 -2.118 0.00 0.00 0 -ATOM 35 H 1 1 0.630 -5.801 -1.925 0.00 0.00 0 -ATOM 36 H 1 1 2.124 -5.811 -1.752 0.00 0.00 0 -ATOM 37 O 1 1 0.931 -2.572 -4.970 0.00 0.00 0 -ATOM 38 H 1 1 1.083 -3.539 -4.741 0.00 0.00 0 -ATOM 39 H 1 1 0.943 -2.653 -5.955 0.00 0.00 0 -ATOM 40 O 1 1 -1.361 -1.430 -4.509 0.00 0.00 0 -ATOM 41 H 1 1 -0.529 -1.831 -4.763 0.00 0.00 0 -ATOM 42 H 1 1 -1.215 -1.473 -3.586 0.00 0.00 0 -ATOM 43 O 1 1 1.209 -2.647 -1.318 0.00 0.00 0 -ATOM 44 H 1 1 1.390 -3.579 -1.675 0.00 0.00 0 -ATOM 45 H 1 1 2.008 -2.184 -1.555 0.00 0.00 0 -ATOM 46 O 1 1 -1.179 -1.440 -1.932 0.00 0.00 0 -ATOM 47 H 1 1 -0.389 -1.797 -1.440 0.00 0.00 0 -ATOM 48 H 1 1 -1.205 -0.550 -1.592 0.00 0.00 0 -ATOM 49 O 1 1 3.842 -6.046 -5.355 0.00 0.00 0 -ATOM 50 H 1 1 3.003 -5.614 -5.053 0.00 0.00 0 -ATOM 51 H 1 1 3.607 -6.175 -6.298 0.00 0.00 0 -ATOM 52 O 1 1 6.036 -5.052 -4.558 0.00 0.00 0 -ATOM 53 H 1 1 5.160 -5.538 -4.852 0.00 0.00 0 -ATOM 54 H 1 1 5.760 -4.131 -4.716 0.00 0.00 0 -ATOM 55 O 1 1 3.585 -6.732 -1.292 0.00 0.00 0 -ATOM 56 H 1 1 3.710 -7.759 -1.379 0.00 0.00 0 -ATOM 57 H 1 1 3.522 -6.666 -0.314 0.00 0.00 0 -ATOM 58 O 1 1 6.038 -5.492 -2.010 0.00 0.00 0 -ATOM 59 H 1 1 6.101 -5.430 -3.005 0.00 0.00 0 -ATOM 60 H 1 1 5.079 -5.810 -1.892 0.00 0.00 0 -ATOM 61 O 1 1 5.606 -2.430 -5.473 0.00 0.00 0 -ATOM 62 H 1 1 6.338 -1.896 -5.078 0.00 0.00 0 -ATOM 63 H 1 1 4.782 -2.096 -5.037 0.00 0.00 0 -ATOM 64 O 1 1 3.283 -1.257 -4.639 0.00 0.00 0 -ATOM 65 H 1 1 2.504 -1.865 -4.728 0.00 0.00 0 -ATOM 66 H 1 1 3.322 -1.367 -3.576 0.00 0.00 0 -ATOM 67 O 1 1 6.064 -3.082 -1.160 0.00 0.00 0 -ATOM 68 H 1 1 5.847 -3.980 -1.471 0.00 0.00 0 -ATOM 69 H 1 1 5.798 -3.169 -0.152 0.00 0.00 0 -ATOM 70 O 1 1 3.484 -1.402 -2.032 0.00 0.00 0 -ATOM 71 H 1 1 4.195 -1.819 -1.520 0.00 0.00 0 -ATOM 72 H 1 1 3.493 -0.486 -1.601 0.00 0.00 0 -ATOM 73 O 1 1 -5.744 1.535 -5.174 0.00 0.00 0 -ATOM 74 H 1 1 -5.712 0.531 -5.096 0.00 0.00 0 -ATOM 75 H 1 1 -5.756 1.540 -6.117 0.00 0.00 0 -ATOM 76 O 1 1 -3.524 2.862 -4.376 0.00 0.00 0 -ATOM 77 H 1 1 -4.410 2.422 -4.633 0.00 0.00 0 -ATOM 78 H 1 1 -2.915 2.275 -4.877 0.00 0.00 0 -ATOM 79 O 1 1 -5.559 1.331 -1.158 0.00 0.00 0 -ATOM 80 H 1 1 -5.539 0.411 -1.510 0.00 0.00 0 -ATOM 81 H 1 1 -6.368 1.648 -1.608 0.00 0.00 0 -ATOM 82 O 1 1 -3.237 2.808 -1.749 0.00 0.00 0 -ATOM 83 H 1 1 -3.394 2.826 -2.715 0.00 0.00 0 -ATOM 84 H 1 1 -4.113 2.422 -1.542 0.00 0.00 0 -ATOM 85 O 1 1 -3.108 5.419 -4.986 0.00 0.00 0 -ATOM 86 H 1 1 -3.253 4.464 -4.745 0.00 0.00 0 -ATOM 87 H 1 1 -3.992 5.820 -4.730 0.00 0.00 0 -ATOM 88 O 1 1 -5.375 6.457 -4.400 0.00 0.00 0 -ATOM 89 H 1 1 -5.539 7.382 -4.763 0.00 0.00 0 -ATOM 90 H 1 1 -5.530 6.579 -3.362 0.00 0.00 0 -ATOM 91 O 1 1 -3.144 5.463 -0.906 0.00 0.00 0 -ATOM 92 H 1 1 -3.045 4.551 -1.225 0.00 0.00 0 -ATOM 93 H 1 1 -2.333 5.929 -1.227 0.00 0.00 0 -ATOM 94 O 1 1 -5.534 6.588 -1.835 0.00 0.00 0 -ATOM 95 H 1 1 -5.538 7.468 -1.433 0.00 0.00 0 -ATOM 96 H 1 1 -4.675 6.241 -1.528 0.00 0.00 0 -ATOM 97 O 1 1 -1.513 1.262 -5.129 0.00 0.00 0 -ATOM 98 H 1 1 -1.414 0.314 -4.911 0.00 0.00 0 -ATOM 99 H 1 1 -1.442 1.253 -6.132 0.00 0.00 0 -ATOM 100 O 1 1 1.130 2.608 -4.753 0.00 0.00 0 -ATOM 101 H 1 1 0.291 2.284 -5.004 0.00 0.00 0 -ATOM 102 H 1 1 0.985 3.530 -5.018 0.00 0.00 0 -ATOM 103 O 1 1 -1.118 1.208 -1.283 0.00 0.00 0 -ATOM 104 H 1 1 -1.806 1.888 -1.472 0.00 0.00 0 -ATOM 105 H 1 1 -0.360 1.673 -1.655 0.00 0.00 0 -ATOM 106 O 1 1 1.395 2.404 -2.137 0.00 0.00 0 -ATOM 107 H 1 1 1.472 2.543 -3.145 0.00 0.00 0 -ATOM 108 H 1 1 1.285 3.377 -1.882 0.00 0.00 0 -ATOM 109 O 1 1 1.146 5.229 -5.396 0.00 0.00 0 -ATOM 110 H 1 1 0.286 5.757 -5.131 0.00 0.00 0 -ATOM 111 H 1 1 1.856 5.852 -4.976 0.00 0.00 0 -ATOM 112 O 1 1 -0.838 6.540 -4.594 0.00 0.00 0 -ATOM 113 H 1 1 -1.008 7.497 -4.736 0.00 0.00 0 -ATOM 114 H 1 1 -1.706 6.146 -4.793 0.00 0.00 0 -ATOM 115 O 1 1 1.443 5.043 -1.501 0.00 0.00 0 -ATOM 116 H 1 1 0.586 5.505 -1.652 0.00 0.00 0 -ATOM 117 H 1 1 1.472 4.993 -0.502 0.00 0.00 0 -ATOM 118 O 1 1 -0.677 6.592 -1.912 0.00 0.00 0 -ATOM 119 H 1 1 -0.658 7.584 -1.777 0.00 0.00 0 -ATOM 120 H 1 1 -0.634 6.627 -2.908 0.00 0.00 0 -ATOM 121 O 1 1 3.490 1.341 -5.219 0.00 0.00 0 -ATOM 122 H 1 1 3.352 0.399 -5.061 0.00 0.00 0 -ATOM 123 H 1 1 2.689 1.716 -4.729 0.00 0.00 0 -ATOM 124 O 1 1 5.566 2.889 -4.705 0.00 0.00 0 -ATOM 125 H 1 1 6.380 2.340 -4.959 0.00 0.00 0 -ATOM 126 H 1 1 4.869 2.214 -4.929 0.00 0.00 0 -ATOM 127 O 1 1 3.584 1.071 -1.221 0.00 0.00 0 -ATOM 128 H 1 1 2.836 1.658 -1.548 0.00 0.00 0 -ATOM 129 H 1 1 4.384 1.583 -1.519 0.00 0.00 0 -ATOM 130 O 1 1 5.586 2.437 -2.104 0.00 0.00 0 -ATOM 131 H 1 1 5.409 2.603 -3.100 0.00 0.00 0 -ATOM 132 H 1 1 5.601 3.431 -1.864 0.00 0.00 0 -ATOM 133 O 1 1 5.747 5.566 -5.257 0.00 0.00 0 -ATOM 134 H 1 1 6.680 5.742 -5.021 0.00 0.00 0 -ATOM 135 H 1 1 5.686 4.653 -5.054 0.00 0.00 0 -ATOM 136 O 1 1 3.493 6.781 -4.527 0.00 0.00 0 -ATOM 137 H 1 1 3.667 7.709 -4.739 0.00 0.00 0 -ATOM 138 H 1 1 4.376 6.413 -4.729 0.00 0.00 0 -ATOM 139 O 1 1 5.764 4.984 -1.730 0.00 0.00 0 -ATOM 140 H 1 1 6.382 5.491 -2.255 0.00 0.00 0 -ATOM 141 H 1 1 4.996 5.623 -1.675 0.00 0.00 0 -ATOM 142 O 1 1 3.622 6.399 -1.830 0.00 0.00 0 -ATOM 143 H 1 1 2.797 5.937 -1.592 0.00 0.00 0 -ATOM 144 H 1 1 3.403 6.424 -2.769 0.00 0.00 0 -ATOM 145 O 1 1 -5.659 -6.695 1.473 0.00 0.00 0 -ATOM 146 H 1 1 -6.543 -6.258 1.718 0.00 0.00 0 -ATOM 147 H 1 1 -5.828 -7.630 1.556 0.00 0.00 0 -ATOM 148 O 1 1 -3.496 -5.123 1.629 0.00 0.00 0 -ATOM 149 H 1 1 -4.313 -5.715 1.449 0.00 0.00 0 -ATOM 150 H 1 1 -2.754 -5.633 1.241 0.00 0.00 0 -ATOM 151 O 1 1 -5.296 -6.376 5.113 0.00 0.00 0 -ATOM 152 H 1 1 -5.482 -6.544 6.057 0.00 0.00 0 -ATOM 153 H 1 1 -6.193 -5.993 4.935 0.00 0.00 0 -ATOM 154 O 1 1 -3.242 -5.037 4.283 0.00 0.00 0 -ATOM 155 H 1 1 -3.386 -5.106 3.284 0.00 0.00 0 -ATOM 156 H 1 1 -4.115 -5.511 4.620 0.00 0.00 0 -ATOM 157 O 1 1 -3.689 -2.408 1.285 0.00 0.00 0 -ATOM 158 H 1 1 -3.633 -3.335 1.563 0.00 0.00 0 -ATOM 159 H 1 1 -2.850 -2.096 1.724 0.00 0.00 0 -ATOM 160 O 1 1 -6.142 -1.542 2.162 0.00 0.00 0 -ATOM 161 H 1 1 -5.274 -1.998 1.873 0.00 0.00 0 -ATOM 162 H 1 1 -5.972 -0.675 1.695 0.00 0.00 0 -ATOM 163 O 1 1 -3.636 -2.528 5.159 0.00 0.00 0 -ATOM 164 H 1 1 -3.632 -3.447 4.923 0.00 0.00 0 -ATOM 165 H 1 1 -2.765 -2.326 4.762 0.00 0.00 0 -ATOM 166 O 1 1 -5.937 -1.213 4.612 0.00 0.00 0 -ATOM 167 H 1 1 -6.070 -1.260 3.590 0.00 0.00 0 -ATOM 168 H 1 1 -5.047 -1.590 4.638 0.00 0.00 0 -ATOM 169 O 1 1 -0.945 -6.366 0.763 0.00 0.00 0 -ATOM 170 H 1 1 -0.169 -5.878 1.173 0.00 0.00 0 -ATOM 171 H 1 1 -0.797 -7.273 1.221 0.00 0.00 0 -ATOM 172 O 1 1 1.250 -5.340 1.679 0.00 0.00 0 -ATOM 173 H 1 1 1.175 -5.349 2.675 0.00 0.00 0 -ATOM 174 H 1 1 2.006 -5.986 1.578 0.00 0.00 0 -ATOM 175 O 1 1 -1.006 -6.177 5.272 0.00 0.00 0 -ATOM 176 H 1 1 -1.806 -5.703 4.858 0.00 0.00 0 -ATOM 177 H 1 1 -1.358 -7.072 5.024 0.00 0.00 0 -ATOM 178 O 1 1 1.189 -5.278 4.248 0.00 0.00 0 -ATOM 179 H 1 1 0.342 -5.722 4.581 0.00 0.00 0 -ATOM 180 H 1 1 1.166 -4.382 4.653 0.00 0.00 0 -ATOM 181 O 1 1 0.877 -2.764 1.221 0.00 0.00 0 -ATOM 182 H 1 1 0.770 -2.664 0.280 0.00 0.00 0 -ATOM 183 H 1 1 1.080 -3.745 1.394 0.00 0.00 0 -ATOM 184 O 1 1 -1.204 -1.390 2.075 0.00 0.00 0 -ATOM 185 H 1 1 -0.370 -1.858 1.723 0.00 0.00 0 -ATOM 186 H 1 1 -1.171 -0.604 1.508 0.00 0.00 0 -ATOM 187 O 1 1 1.068 -2.733 5.439 0.00 0.00 0 -ATOM 188 H 1 1 0.302 -2.182 5.201 0.00 0.00 0 -ATOM 189 H 1 1 1.726 -2.129 5.054 0.00 0.00 0 -ATOM 190 O 1 1 -1.107 -1.337 4.752 0.00 0.00 0 -ATOM 191 H 1 1 -1.065 -1.178 3.761 0.00 0.00 0 -ATOM 192 H 1 1 -1.228 -0.361 4.918 0.00 0.00 0 -ATOM 193 O 1 1 3.405 -6.934 1.338 0.00 0.00 0 -ATOM 194 H 1 1 4.223 -6.537 1.685 0.00 0.00 0 -ATOM 195 H 1 1 3.406 -7.908 1.614 0.00 0.00 0 -ATOM 196 O 1 1 5.630 -5.562 2.044 0.00 0.00 0 -ATOM 197 H 1 1 5.727 -5.299 2.969 0.00 0.00 0 -ATOM 198 H 1 1 5.485 -4.612 1.783 0.00 0.00 0 -ATOM 199 O 1 1 3.444 -6.400 5.127 0.00 0.00 0 -ATOM 200 H 1 1 2.646 -5.927 4.879 0.00 0.00 0 -ATOM 201 H 1 1 3.265 -7.348 4.896 0.00 0.00 0 -ATOM 202 O 1 1 5.919 -5.234 4.676 0.00 0.00 0 -ATOM 203 H 1 1 4.991 -5.585 4.836 0.00 0.00 0 -ATOM 204 H 1 1 5.771 -4.279 4.773 0.00 0.00 0 -ATOM 205 O 1 1 5.307 -3.036 1.464 0.00 0.00 0 -ATOM 206 H 1 1 6.006 -2.403 1.787 0.00 0.00 0 -ATOM 207 H 1 1 4.535 -2.467 1.522 0.00 0.00 0 -ATOM 208 O 1 1 3.015 -1.467 1.959 0.00 0.00 0 -ATOM 209 H 1 1 2.140 -1.982 1.801 0.00 0.00 0 -ATOM 210 H 1 1 2.941 -1.457 2.943 0.00 0.00 0 -ATOM 211 O 1 1 5.318 -2.561 4.950 0.00 0.00 0 -ATOM 212 H 1 1 5.369 -2.597 5.973 0.00 0.00 0 -ATOM 213 H 1 1 6.073 -1.969 4.815 0.00 0.00 0 -ATOM 214 O 1 1 3.028 -1.249 4.499 0.00 0.00 0 -ATOM 215 H 1 1 3.848 -1.833 4.612 0.00 0.00 0 -ATOM 216 H 1 1 3.284 -0.471 4.985 0.00 0.00 0 -ATOM 217 O 1 1 -5.659 1.104 1.389 0.00 0.00 0 -ATOM 218 H 1 1 -5.634 1.234 0.401 0.00 0.00 0 -ATOM 219 H 1 1 -6.439 1.616 1.629 0.00 0.00 0 -ATOM 220 O 1 1 -3.413 2.401 2.261 0.00 0.00 0 -ATOM 221 H 1 1 -4.166 1.896 1.971 0.00 0.00 0 -ATOM 222 H 1 1 -2.687 1.836 1.949 0.00 0.00 0 -ATOM 223 O 1 1 -5.742 1.356 5.279 0.00 0.00 0 -ATOM 224 H 1 1 -5.924 0.457 4.944 0.00 0.00 0 -ATOM 225 H 1 1 -6.491 1.820 4.900 0.00 0.00 0 -ATOM 226 O 1 1 -3.603 2.841 4.898 0.00 0.00 0 -ATOM 227 H 1 1 -3.687 2.865 3.959 0.00 0.00 0 -ATOM 228 H 1 1 -4.421 2.280 5.008 0.00 0.00 0 -ATOM 229 O 1 1 -3.555 5.207 1.658 0.00 0.00 0 -ATOM 230 H 1 1 -3.599 5.241 0.668 0.00 0.00 0 -ATOM 231 H 1 1 -3.415 4.264 1.837 0.00 0.00 0 -ATOM 232 O 1 1 -5.905 6.304 1.955 0.00 0.00 0 -ATOM 233 H 1 1 -5.026 5.831 1.946 0.00 0.00 0 -ATOM 234 H 1 1 -5.862 6.473 2.955 0.00 0.00 0 -ATOM 235 O 1 1 -3.355 5.390 5.461 0.00 0.00 0 -ATOM 236 H 1 1 -3.237 5.468 6.450 0.00 0.00 0 -ATOM 237 H 1 1 -3.430 4.419 5.313 0.00 0.00 0 -ATOM 238 O 1 1 -5.499 6.546 4.514 0.00 0.00 0 -ATOM 239 H 1 1 -5.348 7.439 4.729 0.00 0.00 0 -ATOM 240 H 1 1 -4.664 6.159 4.959 0.00 0.00 0 -ATOM 241 O 1 1 -1.327 1.140 1.247 0.00 0.00 0 -ATOM 242 H 1 1 -1.212 1.174 0.243 0.00 0.00 0 -ATOM 243 H 1 1 -0.493 1.431 1.457 0.00 0.00 0 -ATOM 244 O 1 1 1.032 2.289 1.862 0.00 0.00 0 -ATOM 245 H 1 1 0.910 2.333 2.884 0.00 0.00 0 -ATOM 246 H 1 1 1.990 1.935 1.799 0.00 0.00 0 -ATOM 247 O 1 1 -1.308 1.321 5.301 0.00 0.00 0 -ATOM 248 H 1 1 -2.101 1.835 5.054 0.00 0.00 0 -ATOM 249 H 1 1 -0.615 1.845 4.889 0.00 0.00 0 -ATOM 250 O 1 1 0.930 2.521 4.389 0.00 0.00 0 -ATOM 251 H 1 1 0.818 3.471 4.746 0.00 0.00 0 -ATOM 252 H 1 1 1.826 2.301 4.821 0.00 0.00 0 -ATOM 253 O 1 1 1.188 4.976 1.142 0.00 0.00 0 -ATOM 254 H 1 1 0.832 4.108 1.392 0.00 0.00 0 -ATOM 255 H 1 1 0.447 5.538 1.455 0.00 0.00 0 -ATOM 256 O 1 1 -0.968 6.767 1.975 0.00 0.00 0 -ATOM 257 H 1 1 -1.778 6.240 1.828 0.00 0.00 0 -ATOM 258 H 1 1 -0.976 6.816 2.987 0.00 0.00 0 -ATOM 259 O 1 1 0.740 5.050 5.124 0.00 0.00 0 -ATOM 260 H 1 1 1.025 5.164 6.071 0.00 0.00 0 -ATOM 261 H 1 1 1.521 5.448 4.760 0.00 0.00 0 -ATOM 262 O 1 1 -1.274 6.908 4.739 0.00 0.00 0 -ATOM 263 H 1 1 -1.945 6.250 5.010 0.00 0.00 0 -ATOM 264 H 1 1 -0.447 6.364 4.907 0.00 0.00 0 -ATOM 265 O 1 1 3.412 1.035 1.545 0.00 0.00 0 -ATOM 266 H 1 1 3.458 0.734 0.624 0.00 0.00 0 -ATOM 267 H 1 1 3.274 0.116 1.859 0.00 0.00 0 -ATOM 268 O 1 1 5.728 2.405 1.808 0.00 0.00 0 -ATOM 269 H 1 1 4.842 2.041 1.660 0.00 0.00 0 -ATOM 270 H 1 1 5.705 3.293 1.430 0.00 0.00 0 -ATOM 271 O 1 1 3.232 1.934 5.417 0.00 0.00 0 -ATOM 272 H 1 1 3.469 1.784 6.359 0.00 0.00 0 -ATOM 273 H 1 1 4.030 2.272 5.065 0.00 0.00 0 -ATOM 274 O 1 1 5.624 2.839 4.528 0.00 0.00 0 -ATOM 275 H 1 1 5.523 2.733 3.550 0.00 0.00 0 -ATOM 276 H 1 1 5.418 3.802 4.719 0.00 0.00 0 -ATOM 277 O 1 1 5.560 4.993 0.935 0.00 0.00 0 -ATOM 278 H 1 1 5.716 5.020 -0.050 0.00 0.00 0 -ATOM 279 H 1 1 6.333 5.586 1.235 0.00 0.00 0 -ATOM 280 O 1 1 3.471 6.222 2.099 0.00 0.00 0 -ATOM 281 H 1 1 2.740 5.836 1.680 0.00 0.00 0 -ATOM 282 H 1 1 4.238 5.741 1.727 0.00 0.00 0 -ATOM 283 O 1 1 5.407 5.465 5.164 0.00 0.00 0 -ATOM 284 H 1 1 5.419 5.537 6.150 0.00 0.00 0 -ATOM 285 H 1 1 6.320 5.766 4.995 0.00 0.00 0 -ATOM 286 O 1 1 3.056 6.768 4.579 0.00 0.00 0 -ATOM 287 H 1 1 3.183 6.562 3.561 0.00 0.00 0 -ATOM 288 H 1 1 3.824 6.327 4.822 0.00 0.00 0 -END -TITLE Step: 980 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.033 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.509 -6.741 -5.203 0.00 0.00 0 -ATOM 2 H 1 1 -4.707 -6.201 -4.893 0.00 0.00 0 -ATOM 3 H 1 1 -6.247 -6.052 -4.978 0.00 0.00 0 -ATOM 4 O 1 1 -3.559 -5.269 -4.560 0.00 0.00 0 -ATOM 5 H 1 1 -3.490 -5.208 -3.550 0.00 0.00 0 -ATOM 6 H 1 1 -3.739 -4.306 -4.792 0.00 0.00 0 -ATOM 7 O 1 1 -5.183 -6.541 -1.041 0.00 0.00 0 -ATOM 8 H 1 1 -6.075 -6.174 -1.375 0.00 0.00 0 -ATOM 9 H 1 1 -5.368 -6.552 -0.102 0.00 0.00 0 -ATOM 10 O 1 1 -3.048 -5.177 -2.012 0.00 0.00 0 -ATOM 11 H 1 1 -3.785 -5.630 -1.614 0.00 0.00 0 -ATOM 12 H 1 1 -3.274 -4.304 -1.648 0.00 0.00 0 -ATOM 13 O 1 1 -3.686 -2.469 -5.179 0.00 0.00 0 -ATOM 14 H 1 1 -2.867 -1.943 -4.956 0.00 0.00 0 -ATOM 15 H 1 1 -3.553 -2.558 -6.165 0.00 0.00 0 -ATOM 16 O 1 1 -5.802 -1.067 -4.463 0.00 0.00 0 -ATOM 17 H 1 1 -4.987 -1.621 -4.746 0.00 0.00 0 -ATOM 18 H 1 1 -5.775 -1.141 -3.460 0.00 0.00 0 -ATOM 19 O 1 1 -3.584 -2.462 -1.306 0.00 0.00 0 -ATOM 20 H 1 1 -2.714 -2.106 -1.561 0.00 0.00 0 -ATOM 21 H 1 1 -3.639 -2.442 -0.343 0.00 0.00 0 -ATOM 22 O 1 1 -5.840 -1.233 -1.943 0.00 0.00 0 -ATOM 23 H 1 1 -5.064 -1.787 -1.717 0.00 0.00 0 -ATOM 24 H 1 1 -6.486 -1.991 -1.701 0.00 0.00 0 -ATOM 25 O 1 1 -1.159 -6.435 -5.113 0.00 0.00 0 -ATOM 26 H 1 1 -2.005 -5.981 -5.003 0.00 0.00 0 -ATOM 27 H 1 1 -1.070 -6.351 -6.101 0.00 0.00 0 -ATOM 28 O 1 1 1.371 -5.234 -4.679 0.00 0.00 0 -ATOM 29 H 1 1 0.542 -5.577 -4.899 0.00 0.00 0 -ATOM 30 H 1 1 1.274 -5.306 -3.633 0.00 0.00 0 -ATOM 31 O 1 1 -0.768 -6.441 -1.781 0.00 0.00 0 -ATOM 32 H 1 1 -1.586 -5.978 -2.076 0.00 0.00 0 -ATOM 33 H 1 1 -0.912 -6.311 -0.842 0.00 0.00 0 -ATOM 34 O 1 1 1.433 -5.234 -2.121 0.00 0.00 0 -ATOM 35 H 1 1 0.599 -5.789 -1.947 0.00 0.00 0 -ATOM 36 H 1 1 2.158 -5.799 -1.735 0.00 0.00 0 -ATOM 37 O 1 1 0.922 -2.567 -4.986 0.00 0.00 0 -ATOM 38 H 1 1 1.098 -3.529 -4.796 0.00 0.00 0 -ATOM 39 H 1 1 0.925 -2.671 -5.950 0.00 0.00 0 -ATOM 40 O 1 1 -1.349 -1.428 -4.526 0.00 0.00 0 -ATOM 41 H 1 1 -0.509 -1.845 -4.781 0.00 0.00 0 -ATOM 42 H 1 1 -1.233 -1.514 -3.521 0.00 0.00 0 -ATOM 43 O 1 1 1.195 -2.643 -1.330 0.00 0.00 0 -ATOM 44 H 1 1 1.308 -3.520 -1.661 0.00 0.00 0 -ATOM 45 H 1 1 2.038 -2.195 -1.571 0.00 0.00 0 -ATOM 46 O 1 1 -1.185 -1.440 -1.924 0.00 0.00 0 -ATOM 47 H 1 1 -0.361 -1.754 -1.468 0.00 0.00 0 -ATOM 48 H 1 1 -1.236 -0.480 -1.594 0.00 0.00 0 -ATOM 49 O 1 1 3.842 -6.041 -5.352 0.00 0.00 0 -ATOM 50 H 1 1 3.006 -5.693 -5.066 0.00 0.00 0 -ATOM 51 H 1 1 3.606 -6.200 -6.253 0.00 0.00 0 -ATOM 52 O 1 1 6.043 -5.038 -4.560 0.00 0.00 0 -ATOM 53 H 1 1 5.234 -5.494 -4.848 0.00 0.00 0 -ATOM 54 H 1 1 5.737 -4.142 -4.666 0.00 0.00 0 -ATOM 55 O 1 1 3.595 -6.719 -1.299 0.00 0.00 0 -ATOM 56 H 1 1 3.684 -7.706 -1.389 0.00 0.00 0 -ATOM 57 H 1 1 3.567 -6.681 -0.277 0.00 0.00 0 -ATOM 58 O 1 1 6.027 -5.505 -2.000 0.00 0.00 0 -ATOM 59 H 1 1 6.104 -5.482 -3.030 0.00 0.00 0 -ATOM 60 H 1 1 5.113 -5.817 -1.894 0.00 0.00 0 -ATOM 61 O 1 1 5.592 -2.448 -5.458 0.00 0.00 0 -ATOM 62 H 1 1 6.300 -1.857 -5.072 0.00 0.00 0 -ATOM 63 H 1 1 4.840 -2.060 -5.023 0.00 0.00 0 -ATOM 64 O 1 1 3.280 -1.272 -4.649 0.00 0.00 0 -ATOM 65 H 1 1 2.508 -1.881 -4.771 0.00 0.00 0 -ATOM 66 H 1 1 3.341 -1.352 -3.576 0.00 0.00 0 -ATOM 67 O 1 1 6.049 -3.084 -1.154 0.00 0.00 0 -ATOM 68 H 1 1 5.933 -3.998 -1.445 0.00 0.00 0 -ATOM 69 H 1 1 5.857 -3.185 -0.205 0.00 0.00 0 -ATOM 70 O 1 1 3.481 -1.411 -2.029 0.00 0.00 0 -ATOM 71 H 1 1 4.278 -1.788 -1.485 0.00 0.00 0 -ATOM 72 H 1 1 3.508 -0.484 -1.615 0.00 0.00 0 -ATOM 73 O 1 1 -5.726 1.530 -5.164 0.00 0.00 0 -ATOM 74 H 1 1 -5.710 0.550 -5.065 0.00 0.00 0 -ATOM 75 H 1 1 -5.740 1.562 -6.171 0.00 0.00 0 -ATOM 76 O 1 1 -3.534 2.854 -4.382 0.00 0.00 0 -ATOM 77 H 1 1 -4.385 2.438 -4.668 0.00 0.00 0 -ATOM 78 H 1 1 -2.940 2.261 -4.836 0.00 0.00 0 -ATOM 79 O 1 1 -5.537 1.324 -1.164 0.00 0.00 0 -ATOM 80 H 1 1 -5.547 0.424 -1.512 0.00 0.00 0 -ATOM 81 H 1 1 -6.370 1.558 -1.566 0.00 0.00 0 -ATOM 82 O 1 1 -3.241 2.799 -1.733 0.00 0.00 0 -ATOM 83 H 1 1 -3.428 2.837 -2.756 0.00 0.00 0 -ATOM 84 H 1 1 -4.120 2.373 -1.586 0.00 0.00 0 -ATOM 85 O 1 1 -3.112 5.416 -4.988 0.00 0.00 0 -ATOM 86 H 1 1 -3.223 4.432 -4.794 0.00 0.00 0 -ATOM 87 H 1 1 -4.008 5.794 -4.687 0.00 0.00 0 -ATOM 88 O 1 1 -5.384 6.462 -4.387 0.00 0.00 0 -ATOM 89 H 1 1 -5.525 7.402 -4.756 0.00 0.00 0 -ATOM 90 H 1 1 -5.448 6.532 -3.387 0.00 0.00 0 -ATOM 91 O 1 1 -3.149 5.461 -0.910 0.00 0.00 0 -ATOM 92 H 1 1 -2.998 4.516 -1.210 0.00 0.00 0 -ATOM 93 H 1 1 -2.300 5.940 -1.224 0.00 0.00 0 -ATOM 94 O 1 1 -5.536 6.581 -1.830 0.00 0.00 0 -ATOM 95 H 1 1 -5.540 7.471 -1.405 0.00 0.00 0 -ATOM 96 H 1 1 -4.647 6.258 -1.533 0.00 0.00 0 -ATOM 97 O 1 1 -1.515 1.261 -5.114 0.00 0.00 0 -ATOM 98 H 1 1 -1.409 0.338 -4.861 0.00 0.00 0 -ATOM 99 H 1 1 -1.365 1.232 -6.090 0.00 0.00 0 -ATOM 100 O 1 1 1.136 2.606 -4.766 0.00 0.00 0 -ATOM 101 H 1 1 0.246 2.289 -5.007 0.00 0.00 0 -ATOM 102 H 1 1 1.002 3.566 -5.021 0.00 0.00 0 -ATOM 103 O 1 1 -1.111 1.207 -1.288 0.00 0.00 0 -ATOM 104 H 1 1 -1.791 1.916 -1.486 0.00 0.00 0 -ATOM 105 H 1 1 -0.394 1.684 -1.692 0.00 0.00 0 -ATOM 106 O 1 1 1.397 2.418 -2.122 0.00 0.00 0 -ATOM 107 H 1 1 1.478 2.525 -3.049 0.00 0.00 0 -ATOM 108 H 1 1 1.348 3.366 -1.880 0.00 0.00 0 -ATOM 109 O 1 1 1.150 5.232 -5.399 0.00 0.00 0 -ATOM 110 H 1 1 0.316 5.743 -5.095 0.00 0.00 0 -ATOM 111 H 1 1 1.854 5.811 -5.005 0.00 0.00 0 -ATOM 112 O 1 1 -0.819 6.536 -4.604 0.00 0.00 0 -ATOM 113 H 1 1 -1.049 7.575 -4.667 0.00 0.00 0 -ATOM 114 H 1 1 -1.743 6.166 -4.784 0.00 0.00 0 -ATOM 115 O 1 1 1.437 5.053 -1.506 0.00 0.00 0 -ATOM 116 H 1 1 0.522 5.455 -1.623 0.00 0.00 0 -ATOM 117 H 1 1 1.528 5.030 -0.521 0.00 0.00 0 -ATOM 118 O 1 1 -0.691 6.606 -1.908 0.00 0.00 0 -ATOM 119 H 1 1 -0.686 7.571 -1.775 0.00 0.00 0 -ATOM 120 H 1 1 -0.691 6.604 -2.868 0.00 0.00 0 -ATOM 121 O 1 1 3.480 1.336 -5.215 0.00 0.00 0 -ATOM 122 H 1 1 3.333 0.382 -5.086 0.00 0.00 0 -ATOM 123 H 1 1 2.739 1.714 -4.714 0.00 0.00 0 -ATOM 124 O 1 1 5.563 2.884 -4.701 0.00 0.00 0 -ATOM 125 H 1 1 6.315 2.334 -4.963 0.00 0.00 0 -ATOM 126 H 1 1 4.858 2.246 -4.935 0.00 0.00 0 -ATOM 127 O 1 1 3.599 1.079 -1.236 0.00 0.00 0 -ATOM 128 H 1 1 2.845 1.691 -1.510 0.00 0.00 0 -ATOM 129 H 1 1 4.410 1.627 -1.552 0.00 0.00 0 -ATOM 130 O 1 1 5.588 2.443 -2.118 0.00 0.00 0 -ATOM 131 H 1 1 5.447 2.551 -3.054 0.00 0.00 0 -ATOM 132 H 1 1 5.588 3.376 -1.828 0.00 0.00 0 -ATOM 133 O 1 1 5.760 5.578 -5.246 0.00 0.00 0 -ATOM 134 H 1 1 6.673 5.790 -5.029 0.00 0.00 0 -ATOM 135 H 1 1 5.632 4.586 -5.081 0.00 0.00 0 -ATOM 136 O 1 1 3.486 6.778 -4.537 0.00 0.00 0 -ATOM 137 H 1 1 3.705 7.724 -4.742 0.00 0.00 0 -ATOM 138 H 1 1 4.419 6.377 -4.770 0.00 0.00 0 -ATOM 139 O 1 1 5.761 4.995 -1.726 0.00 0.00 0 -ATOM 140 H 1 1 6.389 5.502 -2.257 0.00 0.00 0 -ATOM 141 H 1 1 4.988 5.656 -1.733 0.00 0.00 0 -ATOM 142 O 1 1 3.631 6.395 -1.815 0.00 0.00 0 -ATOM 143 H 1 1 2.803 5.903 -1.567 0.00 0.00 0 -ATOM 144 H 1 1 3.419 6.389 -2.781 0.00 0.00 0 -ATOM 145 O 1 1 -5.652 -6.693 1.473 0.00 0.00 0 -ATOM 146 H 1 1 -6.546 -6.303 1.665 0.00 0.00 0 -ATOM 147 H 1 1 -5.839 -7.667 1.540 0.00 0.00 0 -ATOM 148 O 1 1 -3.488 -5.124 1.633 0.00 0.00 0 -ATOM 149 H 1 1 -4.292 -5.702 1.489 0.00 0.00 0 -ATOM 150 H 1 1 -2.749 -5.635 1.280 0.00 0.00 0 -ATOM 151 O 1 1 -5.313 -6.375 5.112 0.00 0.00 0 -ATOM 152 H 1 1 -5.517 -6.559 6.062 0.00 0.00 0 -ATOM 153 H 1 1 -6.202 -6.028 4.901 0.00 0.00 0 -ATOM 154 O 1 1 -3.244 -5.037 4.277 0.00 0.00 0 -ATOM 155 H 1 1 -3.398 -5.121 3.325 0.00 0.00 0 -ATOM 156 H 1 1 -4.037 -5.497 4.651 0.00 0.00 0 -ATOM 157 O 1 1 -3.701 -2.423 1.291 0.00 0.00 0 -ATOM 158 H 1 1 -3.688 -3.401 1.516 0.00 0.00 0 -ATOM 159 H 1 1 -2.818 -2.080 1.709 0.00 0.00 0 -ATOM 160 O 1 1 -6.138 -1.539 2.160 0.00 0.00 0 -ATOM 161 H 1 1 -5.309 -1.959 1.850 0.00 0.00 0 -ATOM 162 H 1 1 -5.956 -0.711 1.721 0.00 0.00 0 -ATOM 163 O 1 1 -3.642 -2.538 5.159 0.00 0.00 0 -ATOM 164 H 1 1 -3.621 -3.514 4.906 0.00 0.00 0 -ATOM 165 H 1 1 -2.788 -2.305 4.837 0.00 0.00 0 -ATOM 166 O 1 1 -5.942 -1.196 4.612 0.00 0.00 0 -ATOM 167 H 1 1 -6.072 -1.250 3.635 0.00 0.00 0 -ATOM 168 H 1 1 -5.035 -1.610 4.651 0.00 0.00 0 -ATOM 169 O 1 1 -0.936 -6.362 0.744 0.00 0.00 0 -ATOM 170 H 1 1 -0.127 -5.907 1.136 0.00 0.00 0 -ATOM 171 H 1 1 -0.847 -7.223 1.242 0.00 0.00 0 -ATOM 172 O 1 1 1.240 -5.348 1.663 0.00 0.00 0 -ATOM 173 H 1 1 1.184 -5.347 2.653 0.00 0.00 0 -ATOM 174 H 1 1 2.065 -5.977 1.582 0.00 0.00 0 -ATOM 175 O 1 1 -1.009 -6.165 5.279 0.00 0.00 0 -ATOM 176 H 1 1 -1.765 -5.687 4.887 0.00 0.00 0 -ATOM 177 H 1 1 -1.286 -7.039 5.095 0.00 0.00 0 -ATOM 178 O 1 1 1.201 -5.267 4.254 0.00 0.00 0 -ATOM 179 H 1 1 0.342 -5.716 4.660 0.00 0.00 0 -ATOM 180 H 1 1 1.132 -4.364 4.661 0.00 0.00 0 -ATOM 181 O 1 1 0.879 -2.771 1.228 0.00 0.00 0 -ATOM 182 H 1 1 0.764 -2.668 0.249 0.00 0.00 0 -ATOM 183 H 1 1 1.059 -3.764 1.355 0.00 0.00 0 -ATOM 184 O 1 1 -1.192 -1.388 2.071 0.00 0.00 0 -ATOM 185 H 1 1 -0.406 -1.883 1.710 0.00 0.00 0 -ATOM 186 H 1 1 -1.175 -0.600 1.504 0.00 0.00 0 -ATOM 187 O 1 1 1.061 -2.739 5.432 0.00 0.00 0 -ATOM 188 H 1 1 0.301 -2.193 5.192 0.00 0.00 0 -ATOM 189 H 1 1 1.729 -2.107 5.102 0.00 0.00 0 -ATOM 190 O 1 1 -1.099 -1.338 4.756 0.00 0.00 0 -ATOM 191 H 1 1 -1.110 -1.115 3.793 0.00 0.00 0 -ATOM 192 H 1 1 -1.231 -0.386 4.957 0.00 0.00 0 -ATOM 193 O 1 1 3.402 -6.928 1.341 0.00 0.00 0 -ATOM 194 H 1 1 4.272 -6.507 1.724 0.00 0.00 0 -ATOM 195 H 1 1 3.452 -7.897 1.616 0.00 0.00 0 -ATOM 196 O 1 1 5.630 -5.553 2.041 0.00 0.00 0 -ATOM 197 H 1 1 5.797 -5.360 2.967 0.00 0.00 0 -ATOM 198 H 1 1 5.530 -4.621 1.759 0.00 0.00 0 -ATOM 199 O 1 1 3.455 -6.400 5.137 0.00 0.00 0 -ATOM 200 H 1 1 2.606 -5.878 4.910 0.00 0.00 0 -ATOM 201 H 1 1 3.280 -7.359 4.939 0.00 0.00 0 -ATOM 202 O 1 1 5.919 -5.225 4.666 0.00 0.00 0 -ATOM 203 H 1 1 4.960 -5.553 4.859 0.00 0.00 0 -ATOM 204 H 1 1 5.790 -4.276 4.790 0.00 0.00 0 -ATOM 205 O 1 1 5.326 -3.044 1.461 0.00 0.00 0 -ATOM 206 H 1 1 5.985 -2.383 1.851 0.00 0.00 0 -ATOM 207 H 1 1 4.504 -2.431 1.585 0.00 0.00 0 -ATOM 208 O 1 1 3.009 -1.475 1.956 0.00 0.00 0 -ATOM 209 H 1 1 2.139 -1.898 1.764 0.00 0.00 0 -ATOM 210 H 1 1 3.012 -1.472 2.989 0.00 0.00 0 -ATOM 211 O 1 1 5.323 -2.561 4.956 0.00 0.00 0 -ATOM 212 H 1 1 5.394 -2.591 5.955 0.00 0.00 0 -ATOM 213 H 1 1 6.112 -2.022 4.815 0.00 0.00 0 -ATOM 214 O 1 1 3.034 -1.264 4.500 0.00 0.00 0 -ATOM 215 H 1 1 3.859 -1.796 4.583 0.00 0.00 0 -ATOM 216 H 1 1 3.307 -0.481 5.010 0.00 0.00 0 -ATOM 217 O 1 1 -5.657 1.094 1.386 0.00 0.00 0 -ATOM 218 H 1 1 -5.638 1.224 0.355 0.00 0.00 0 -ATOM 219 H 1 1 -6.498 1.638 1.662 0.00 0.00 0 -ATOM 220 O 1 1 -3.421 2.406 2.274 0.00 0.00 0 -ATOM 221 H 1 1 -4.157 1.888 1.938 0.00 0.00 0 -ATOM 222 H 1 1 -2.654 1.890 1.915 0.00 0.00 0 -ATOM 223 O 1 1 -5.750 1.379 5.282 0.00 0.00 0 -ATOM 224 H 1 1 -5.871 0.435 4.925 0.00 0.00 0 -ATOM 225 H 1 1 -6.536 1.834 4.955 0.00 0.00 0 -ATOM 226 O 1 1 -3.600 2.819 4.904 0.00 0.00 0 -ATOM 227 H 1 1 -3.656 2.900 3.930 0.00 0.00 0 -ATOM 228 H 1 1 -4.382 2.325 4.995 0.00 0.00 0 -ATOM 229 O 1 1 -3.574 5.208 1.650 0.00 0.00 0 -ATOM 230 H 1 1 -3.585 5.279 0.670 0.00 0.00 0 -ATOM 231 H 1 1 -3.413 4.244 1.892 0.00 0.00 0 -ATOM 232 O 1 1 -5.900 6.319 1.948 0.00 0.00 0 -ATOM 233 H 1 1 -5.014 5.827 1.876 0.00 0.00 0 -ATOM 234 H 1 1 -5.854 6.545 2.951 0.00 0.00 0 -ATOM 235 O 1 1 -3.360 5.400 5.446 0.00 0.00 0 -ATOM 236 H 1 1 -3.264 5.475 6.490 0.00 0.00 0 -ATOM 237 H 1 1 -3.416 4.397 5.295 0.00 0.00 0 -ATOM 238 O 1 1 -5.504 6.535 4.507 0.00 0.00 0 -ATOM 239 H 1 1 -5.335 7.454 4.695 0.00 0.00 0 -ATOM 240 H 1 1 -4.702 6.146 4.924 0.00 0.00 0 -ATOM 241 O 1 1 -1.319 1.152 1.254 0.00 0.00 0 -ATOM 242 H 1 1 -1.243 1.158 0.263 0.00 0.00 0 -ATOM 243 H 1 1 -0.399 1.471 1.485 0.00 0.00 0 -ATOM 244 O 1 1 1.031 2.291 1.859 0.00 0.00 0 -ATOM 245 H 1 1 0.956 2.332 2.854 0.00 0.00 0 -ATOM 246 H 1 1 1.976 1.924 1.793 0.00 0.00 0 -ATOM 247 O 1 1 -1.327 1.322 5.301 0.00 0.00 0 -ATOM 248 H 1 1 -2.113 1.808 4.962 0.00 0.00 0 -ATOM 249 H 1 1 -0.619 1.812 4.886 0.00 0.00 0 -ATOM 250 O 1 1 0.927 2.538 4.390 0.00 0.00 0 -ATOM 251 H 1 1 0.826 3.498 4.709 0.00 0.00 0 -ATOM 252 H 1 1 1.811 2.279 4.868 0.00 0.00 0 -ATOM 253 O 1 1 1.188 4.974 1.145 0.00 0.00 0 -ATOM 254 H 1 1 0.823 4.118 1.404 0.00 0.00 0 -ATOM 255 H 1 1 0.463 5.575 1.419 0.00 0.00 0 -ATOM 256 O 1 1 -0.958 6.776 1.971 0.00 0.00 0 -ATOM 257 H 1 1 -1.770 6.230 1.825 0.00 0.00 0 -ATOM 258 H 1 1 -1.019 6.869 2.931 0.00 0.00 0 -ATOM 259 O 1 1 0.710 5.049 5.119 0.00 0.00 0 -ATOM 260 H 1 1 1.016 5.132 6.073 0.00 0.00 0 -ATOM 261 H 1 1 1.530 5.464 4.780 0.00 0.00 0 -ATOM 262 O 1 1 -1.279 6.907 4.736 0.00 0.00 0 -ATOM 263 H 1 1 -1.947 6.202 5.024 0.00 0.00 0 -ATOM 264 H 1 1 -0.438 6.353 4.959 0.00 0.00 0 -ATOM 265 O 1 1 3.399 1.031 1.549 0.00 0.00 0 -ATOM 266 H 1 1 3.387 0.718 0.606 0.00 0.00 0 -ATOM 267 H 1 1 3.236 0.141 1.842 0.00 0.00 0 -ATOM 268 O 1 1 5.721 2.398 1.819 0.00 0.00 0 -ATOM 269 H 1 1 4.849 1.998 1.652 0.00 0.00 0 -ATOM 270 H 1 1 5.690 3.264 1.407 0.00 0.00 0 -ATOM 271 O 1 1 3.240 1.937 5.413 0.00 0.00 0 -ATOM 272 H 1 1 3.462 1.710 6.372 0.00 0.00 0 -ATOM 273 H 1 1 4.105 2.260 5.070 0.00 0.00 0 -ATOM 274 O 1 1 5.622 2.847 4.514 0.00 0.00 0 -ATOM 275 H 1 1 5.497 2.780 3.578 0.00 0.00 0 -ATOM 276 H 1 1 5.398 3.804 4.687 0.00 0.00 0 -ATOM 277 O 1 1 5.545 5.008 0.928 0.00 0.00 0 -ATOM 278 H 1 1 5.739 4.982 0.016 0.00 0.00 0 -ATOM 279 H 1 1 6.271 5.568 1.207 0.00 0.00 0 -ATOM 280 O 1 1 3.466 6.231 2.105 0.00 0.00 0 -ATOM 281 H 1 1 2.738 5.724 1.640 0.00 0.00 0 -ATOM 282 H 1 1 4.246 5.737 1.747 0.00 0.00 0 -ATOM 283 O 1 1 5.407 5.452 5.160 0.00 0.00 0 -ATOM 284 H 1 1 5.405 5.529 6.148 0.00 0.00 0 -ATOM 285 H 1 1 6.296 5.806 4.977 0.00 0.00 0 -ATOM 286 O 1 1 3.046 6.752 4.574 0.00 0.00 0 -ATOM 287 H 1 1 3.089 6.546 3.559 0.00 0.00 0 -ATOM 288 H 1 1 3.897 6.299 4.761 0.00 0.00 0 -END -TITLE Step: 990 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.032 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.514 -6.732 -5.191 0.00 0.00 0 -ATOM 2 H 1 1 -4.719 -6.198 -4.905 0.00 0.00 0 -ATOM 3 H 1 1 -6.239 -6.055 -4.909 0.00 0.00 0 -ATOM 4 O 1 1 -3.549 -5.275 -4.558 0.00 0.00 0 -ATOM 5 H 1 1 -3.495 -5.249 -3.596 0.00 0.00 0 -ATOM 6 H 1 1 -3.723 -4.318 -4.735 0.00 0.00 0 -ATOM 7 O 1 1 -5.173 -6.546 -1.041 0.00 0.00 0 -ATOM 8 H 1 1 -6.050 -6.200 -1.366 0.00 0.00 0 -ATOM 9 H 1 1 -5.365 -6.517 -0.075 0.00 0.00 0 -ATOM 10 O 1 1 -3.057 -5.181 -2.019 0.00 0.00 0 -ATOM 11 H 1 1 -3.780 -5.633 -1.624 0.00 0.00 0 -ATOM 12 H 1 1 -3.179 -4.306 -1.675 0.00 0.00 0 -ATOM 13 O 1 1 -3.690 -2.479 -5.181 0.00 0.00 0 -ATOM 14 H 1 1 -2.857 -1.951 -4.915 0.00 0.00 0 -ATOM 15 H 1 1 -3.566 -2.557 -6.170 0.00 0.00 0 -ATOM 16 O 1 1 -5.800 -1.072 -4.465 0.00 0.00 0 -ATOM 17 H 1 1 -4.982 -1.590 -4.673 0.00 0.00 0 -ATOM 18 H 1 1 -5.720 -1.152 -3.482 0.00 0.00 0 -ATOM 19 O 1 1 -3.586 -2.474 -1.292 0.00 0.00 0 -ATOM 20 H 1 1 -2.739 -2.079 -1.599 0.00 0.00 0 -ATOM 21 H 1 1 -3.596 -2.477 -0.294 0.00 0.00 0 -ATOM 22 O 1 1 -5.838 -1.242 -1.937 0.00 0.00 0 -ATOM 23 H 1 1 -5.033 -1.789 -1.695 0.00 0.00 0 -ATOM 24 H 1 1 -6.513 -1.955 -1.653 0.00 0.00 0 -ATOM 25 O 1 1 -1.161 -6.429 -5.124 0.00 0.00 0 -ATOM 26 H 1 1 -2.016 -5.965 -4.958 0.00 0.00 0 -ATOM 27 H 1 1 -1.058 -6.307 -6.095 0.00 0.00 0 -ATOM 28 O 1 1 1.380 -5.244 -4.678 0.00 0.00 0 -ATOM 29 H 1 1 0.487 -5.592 -4.971 0.00 0.00 0 -ATOM 30 H 1 1 1.316 -5.269 -3.622 0.00 0.00 0 -ATOM 31 O 1 1 -0.769 -6.438 -1.796 0.00 0.00 0 -ATOM 32 H 1 1 -1.561 -5.971 -2.074 0.00 0.00 0 -ATOM 33 H 1 1 -0.903 -6.327 -0.806 0.00 0.00 0 -ATOM 34 O 1 1 1.443 -5.223 -2.122 0.00 0.00 0 -ATOM 35 H 1 1 0.583 -5.770 -1.954 0.00 0.00 0 -ATOM 36 H 1 1 2.181 -5.775 -1.739 0.00 0.00 0 -ATOM 37 O 1 1 0.913 -2.564 -5.000 0.00 0.00 0 -ATOM 38 H 1 1 1.106 -3.500 -4.862 0.00 0.00 0 -ATOM 39 H 1 1 0.906 -2.682 -5.994 0.00 0.00 0 -ATOM 40 O 1 1 -1.340 -1.425 -4.541 0.00 0.00 0 -ATOM 41 H 1 1 -0.449 -1.865 -4.792 0.00 0.00 0 -ATOM 42 H 1 1 -1.257 -1.543 -3.481 0.00 0.00 0 -ATOM 43 O 1 1 1.178 -2.634 -1.338 0.00 0.00 0 -ATOM 44 H 1 1 1.246 -3.537 -1.689 0.00 0.00 0 -ATOM 45 H 1 1 2.061 -2.221 -1.603 0.00 0.00 0 -ATOM 46 O 1 1 -1.189 -1.436 -1.914 0.00 0.00 0 -ATOM 47 H 1 1 -0.340 -1.711 -1.548 0.00 0.00 0 -ATOM 48 H 1 1 -1.258 -0.446 -1.626 0.00 0.00 0 -ATOM 49 O 1 1 3.848 -6.038 -5.343 0.00 0.00 0 -ATOM 50 H 1 1 2.937 -5.758 -5.050 0.00 0.00 0 -ATOM 51 H 1 1 3.613 -6.230 -6.291 0.00 0.00 0 -ATOM 52 O 1 1 6.054 -5.026 -4.558 0.00 0.00 0 -ATOM 53 H 1 1 5.254 -5.465 -4.880 0.00 0.00 0 -ATOM 54 H 1 1 5.718 -4.112 -4.640 0.00 0.00 0 -ATOM 55 O 1 1 3.608 -6.703 -1.300 0.00 0.00 0 -ATOM 56 H 1 1 3.649 -7.641 -1.415 0.00 0.00 0 -ATOM 57 H 1 1 3.608 -6.714 -0.297 0.00 0.00 0 -ATOM 58 O 1 1 6.021 -5.517 -1.994 0.00 0.00 0 -ATOM 59 H 1 1 6.096 -5.514 -2.989 0.00 0.00 0 -ATOM 60 H 1 1 5.136 -5.850 -1.896 0.00 0.00 0 -ATOM 61 O 1 1 5.582 -2.464 -5.443 0.00 0.00 0 -ATOM 62 H 1 1 6.266 -1.846 -5.098 0.00 0.00 0 -ATOM 63 H 1 1 4.838 -1.993 -5.006 0.00 0.00 0 -ATOM 64 O 1 1 3.278 -1.290 -4.651 0.00 0.00 0 -ATOM 65 H 1 1 2.511 -1.854 -4.801 0.00 0.00 0 -ATOM 66 H 1 1 3.354 -1.310 -3.678 0.00 0.00 0 -ATOM 67 O 1 1 6.034 -3.083 -1.148 0.00 0.00 0 -ATOM 68 H 1 1 6.041 -4.057 -1.434 0.00 0.00 0 -ATOM 69 H 1 1 5.901 -3.207 -0.249 0.00 0.00 0 -ATOM 70 O 1 1 3.485 -1.422 -2.021 0.00 0.00 0 -ATOM 71 H 1 1 4.266 -1.725 -1.538 0.00 0.00 0 -ATOM 72 H 1 1 3.510 -0.487 -1.671 0.00 0.00 0 -ATOM 73 O 1 1 -5.712 1.527 -5.156 0.00 0.00 0 -ATOM 74 H 1 1 -5.712 0.574 -5.004 0.00 0.00 0 -ATOM 75 H 1 1 -5.709 1.566 -6.220 0.00 0.00 0 -ATOM 76 O 1 1 -3.550 2.845 -4.390 0.00 0.00 0 -ATOM 77 H 1 1 -4.367 2.445 -4.705 0.00 0.00 0 -ATOM 78 H 1 1 -2.905 2.202 -4.795 0.00 0.00 0 -ATOM 79 O 1 1 -5.513 1.319 -1.168 0.00 0.00 0 -ATOM 80 H 1 1 -5.560 0.395 -1.530 0.00 0.00 0 -ATOM 81 H 1 1 -6.408 1.505 -1.539 0.00 0.00 0 -ATOM 82 O 1 1 -3.248 2.793 -1.726 0.00 0.00 0 -ATOM 83 H 1 1 -3.409 2.857 -2.733 0.00 0.00 0 -ATOM 84 H 1 1 -4.097 2.321 -1.583 0.00 0.00 0 -ATOM 85 O 1 1 -3.117 5.412 -4.993 0.00 0.00 0 -ATOM 86 H 1 1 -3.206 4.434 -4.820 0.00 0.00 0 -ATOM 87 H 1 1 -4.006 5.749 -4.653 0.00 0.00 0 -ATOM 88 O 1 1 -5.396 6.467 -4.379 0.00 0.00 0 -ATOM 89 H 1 1 -5.497 7.407 -4.711 0.00 0.00 0 -ATOM 90 H 1 1 -5.375 6.512 -3.419 0.00 0.00 0 -ATOM 91 O 1 1 -3.148 5.460 -0.916 0.00 0.00 0 -ATOM 92 H 1 1 -2.971 4.513 -1.198 0.00 0.00 0 -ATOM 93 H 1 1 -2.336 5.897 -1.203 0.00 0.00 0 -ATOM 94 O 1 1 -5.536 6.573 -1.827 0.00 0.00 0 -ATOM 95 H 1 1 -5.518 7.456 -1.407 0.00 0.00 0 -ATOM 96 H 1 1 -4.644 6.278 -1.519 0.00 0.00 0 -ATOM 97 O 1 1 -1.517 1.264 -5.103 0.00 0.00 0 -ATOM 98 H 1 1 -1.408 0.328 -4.818 0.00 0.00 0 -ATOM 99 H 1 1 -1.296 1.189 -6.054 0.00 0.00 0 -ATOM 100 O 1 1 1.140 2.606 -4.782 0.00 0.00 0 -ATOM 101 H 1 1 0.222 2.282 -5.001 0.00 0.00 0 -ATOM 102 H 1 1 1.049 3.580 -5.010 0.00 0.00 0 -ATOM 103 O 1 1 -1.104 1.207 -1.294 0.00 0.00 0 -ATOM 104 H 1 1 -1.805 1.891 -1.488 0.00 0.00 0 -ATOM 105 H 1 1 -0.370 1.687 -1.736 0.00 0.00 0 -ATOM 106 O 1 1 1.399 2.437 -2.100 0.00 0.00 0 -ATOM 107 H 1 1 1.461 2.495 -3.048 0.00 0.00 0 -ATOM 108 H 1 1 1.418 3.366 -1.873 0.00 0.00 0 -ATOM 109 O 1 1 1.156 5.235 -5.402 0.00 0.00 0 -ATOM 110 H 1 1 0.363 5.741 -5.053 0.00 0.00 0 -ATOM 111 H 1 1 1.841 5.761 -5.052 0.00 0.00 0 -ATOM 112 O 1 1 -0.804 6.541 -4.613 0.00 0.00 0 -ATOM 113 H 1 1 -1.046 7.546 -4.612 0.00 0.00 0 -ATOM 114 H 1 1 -1.766 6.192 -4.772 0.00 0.00 0 -ATOM 115 O 1 1 1.432 5.062 -1.509 0.00 0.00 0 -ATOM 116 H 1 1 0.505 5.424 -1.587 0.00 0.00 0 -ATOM 117 H 1 1 1.537 5.068 -0.528 0.00 0.00 0 -ATOM 118 O 1 1 -0.708 6.613 -1.903 0.00 0.00 0 -ATOM 119 H 1 1 -0.713 7.587 -1.780 0.00 0.00 0 -ATOM 120 H 1 1 -0.747 6.573 -2.871 0.00 0.00 0 -ATOM 121 O 1 1 3.475 1.332 -5.207 0.00 0.00 0 -ATOM 122 H 1 1 3.314 0.328 -5.090 0.00 0.00 0 -ATOM 123 H 1 1 2.746 1.712 -4.729 0.00 0.00 0 -ATOM 124 O 1 1 5.560 2.881 -4.695 0.00 0.00 0 -ATOM 125 H 1 1 6.283 2.322 -4.971 0.00 0.00 0 -ATOM 126 H 1 1 4.832 2.278 -4.949 0.00 0.00 0 -ATOM 127 O 1 1 3.613 1.090 -1.250 0.00 0.00 0 -ATOM 128 H 1 1 2.881 1.685 -1.464 0.00 0.00 0 -ATOM 129 H 1 1 4.407 1.639 -1.569 0.00 0.00 0 -ATOM 130 O 1 1 5.591 2.442 -2.128 0.00 0.00 0 -ATOM 131 H 1 1 5.515 2.533 -3.068 0.00 0.00 0 -ATOM 132 H 1 1 5.599 3.364 -1.815 0.00 0.00 0 -ATOM 133 O 1 1 5.768 5.586 -5.237 0.00 0.00 0 -ATOM 134 H 1 1 6.713 5.822 -5.017 0.00 0.00 0 -ATOM 135 H 1 1 5.622 4.549 -5.092 0.00 0.00 0 -ATOM 136 O 1 1 3.486 6.777 -4.547 0.00 0.00 0 -ATOM 137 H 1 1 3.709 7.688 -4.736 0.00 0.00 0 -ATOM 138 H 1 1 4.377 6.360 -4.812 0.00 0.00 0 -ATOM 139 O 1 1 5.753 5.009 -1.725 0.00 0.00 0 -ATOM 140 H 1 1 6.416 5.516 -2.222 0.00 0.00 0 -ATOM 141 H 1 1 4.983 5.659 -1.793 0.00 0.00 0 -ATOM 142 O 1 1 3.640 6.391 -1.803 0.00 0.00 0 -ATOM 143 H 1 1 2.807 5.862 -1.559 0.00 0.00 0 -ATOM 144 H 1 1 3.455 6.380 -2.796 0.00 0.00 0 -ATOM 145 O 1 1 -5.645 -6.694 1.472 0.00 0.00 0 -ATOM 146 H 1 1 -6.551 -6.359 1.633 0.00 0.00 0 -ATOM 147 H 1 1 -5.843 -7.698 1.551 0.00 0.00 0 -ATOM 148 O 1 1 -3.482 -5.125 1.635 0.00 0.00 0 -ATOM 149 H 1 1 -4.257 -5.686 1.536 0.00 0.00 0 -ATOM 150 H 1 1 -2.741 -5.648 1.299 0.00 0.00 0 -ATOM 151 O 1 1 -5.329 -6.379 5.118 0.00 0.00 0 -ATOM 152 H 1 1 -5.513 -6.577 6.054 0.00 0.00 0 -ATOM 153 H 1 1 -6.232 -6.039 4.860 0.00 0.00 0 -ATOM 154 O 1 1 -3.243 -5.037 4.274 0.00 0.00 0 -ATOM 155 H 1 1 -3.413 -5.144 3.336 0.00 0.00 0 -ATOM 156 H 1 1 -3.965 -5.523 4.676 0.00 0.00 0 -ATOM 157 O 1 1 -3.707 -2.436 1.303 0.00 0.00 0 -ATOM 158 H 1 1 -3.708 -3.440 1.468 0.00 0.00 0 -ATOM 159 H 1 1 -2.863 -2.100 1.659 0.00 0.00 0 -ATOM 160 O 1 1 -6.133 -1.540 2.156 0.00 0.00 0 -ATOM 161 H 1 1 -5.330 -1.918 1.818 0.00 0.00 0 -ATOM 162 H 1 1 -5.930 -0.687 1.733 0.00 0.00 0 -ATOM 163 O 1 1 -3.649 -2.553 5.161 0.00 0.00 0 -ATOM 164 H 1 1 -3.601 -3.535 4.888 0.00 0.00 0 -ATOM 165 H 1 1 -2.750 -2.247 4.911 0.00 0.00 0 -ATOM 166 O 1 1 -5.947 -1.177 4.617 0.00 0.00 0 -ATOM 167 H 1 1 -6.075 -1.264 3.657 0.00 0.00 0 -ATOM 168 H 1 1 -5.057 -1.626 4.710 0.00 0.00 0 -ATOM 169 O 1 1 -0.927 -6.357 0.729 0.00 0.00 0 -ATOM 170 H 1 1 -0.097 -5.937 1.081 0.00 0.00 0 -ATOM 171 H 1 1 -0.913 -7.155 1.233 0.00 0.00 0 -ATOM 172 O 1 1 1.231 -5.359 1.648 0.00 0.00 0 -ATOM 173 H 1 1 1.212 -5.347 2.645 0.00 0.00 0 -ATOM 174 H 1 1 2.064 -5.919 1.590 0.00 0.00 0 -ATOM 175 O 1 1 -1.008 -6.147 5.287 0.00 0.00 0 -ATOM 176 H 1 1 -1.753 -5.662 4.912 0.00 0.00 0 -ATOM 177 H 1 1 -1.222 -7.121 5.129 0.00 0.00 0 -ATOM 178 O 1 1 1.206 -5.259 4.264 0.00 0.00 0 -ATOM 179 H 1 1 0.388 -5.660 4.721 0.00 0.00 0 -ATOM 180 H 1 1 1.099 -4.366 4.658 0.00 0.00 0 -ATOM 181 O 1 1 0.879 -2.776 1.240 0.00 0.00 0 -ATOM 182 H 1 1 0.809 -2.698 0.216 0.00 0.00 0 -ATOM 183 H 1 1 1.026 -3.750 1.291 0.00 0.00 0 -ATOM 184 O 1 1 -1.180 -1.387 2.066 0.00 0.00 0 -ATOM 185 H 1 1 -0.446 -1.923 1.727 0.00 0.00 0 -ATOM 186 H 1 1 -1.188 -0.559 1.535 0.00 0.00 0 -ATOM 187 O 1 1 1.053 -2.748 5.425 0.00 0.00 0 -ATOM 188 H 1 1 0.237 -2.199 5.183 0.00 0.00 0 -ATOM 189 H 1 1 1.759 -2.097 5.132 0.00 0.00 0 -ATOM 190 O 1 1 -1.092 -1.337 4.757 0.00 0.00 0 -ATOM 191 H 1 1 -1.155 -1.117 3.823 0.00 0.00 0 -ATOM 192 H 1 1 -1.232 -0.419 5.036 0.00 0.00 0 -ATOM 193 O 1 1 3.403 -6.923 1.347 0.00 0.00 0 -ATOM 194 H 1 1 4.257 -6.513 1.727 0.00 0.00 0 -ATOM 195 H 1 1 3.504 -7.856 1.630 0.00 0.00 0 -ATOM 196 O 1 1 5.632 -5.545 2.039 0.00 0.00 0 -ATOM 197 H 1 1 5.868 -5.426 3.004 0.00 0.00 0 -ATOM 198 H 1 1 5.555 -4.593 1.732 0.00 0.00 0 -ATOM 199 O 1 1 3.465 -6.395 5.147 0.00 0.00 0 -ATOM 200 H 1 1 2.589 -5.908 4.915 0.00 0.00 0 -ATOM 201 H 1 1 3.257 -7.365 4.965 0.00 0.00 0 -ATOM 202 O 1 1 5.914 -5.217 4.659 0.00 0.00 0 -ATOM 203 H 1 1 5.007 -5.511 4.879 0.00 0.00 0 -ATOM 204 H 1 1 5.792 -4.247 4.819 0.00 0.00 0 -ATOM 205 O 1 1 5.342 -3.046 1.458 0.00 0.00 0 -ATOM 206 H 1 1 5.963 -2.404 1.891 0.00 0.00 0 -ATOM 207 H 1 1 4.526 -2.468 1.639 0.00 0.00 0 -ATOM 208 O 1 1 3.005 -1.483 1.960 0.00 0.00 0 -ATOM 209 H 1 1 2.135 -1.844 1.718 0.00 0.00 0 -ATOM 210 H 1 1 3.058 -1.474 2.982 0.00 0.00 0 -ATOM 211 O 1 1 5.326 -2.563 4.966 0.00 0.00 0 -ATOM 212 H 1 1 5.419 -2.575 5.933 0.00 0.00 0 -ATOM 213 H 1 1 6.189 -2.052 4.819 0.00 0.00 0 -ATOM 214 O 1 1 3.038 -1.279 4.501 0.00 0.00 0 -ATOM 215 H 1 1 3.888 -1.762 4.569 0.00 0.00 0 -ATOM 216 H 1 1 3.316 -0.503 5.018 0.00 0.00 0 -ATOM 217 O 1 1 -5.657 1.087 1.382 0.00 0.00 0 -ATOM 218 H 1 1 -5.642 1.218 0.373 0.00 0.00 0 -ATOM 219 H 1 1 -6.512 1.633 1.650 0.00 0.00 0 -ATOM 220 O 1 1 -3.428 2.412 2.285 0.00 0.00 0 -ATOM 221 H 1 1 -4.178 1.842 1.889 0.00 0.00 0 -ATOM 222 H 1 1 -2.621 1.946 1.884 0.00 0.00 0 -ATOM 223 O 1 1 -5.755 1.398 5.285 0.00 0.00 0 -ATOM 224 H 1 1 -5.812 0.454 4.948 0.00 0.00 0 -ATOM 225 H 1 1 -6.618 1.867 4.994 0.00 0.00 0 -ATOM 226 O 1 1 -3.590 2.803 4.906 0.00 0.00 0 -ATOM 227 H 1 1 -3.611 2.907 3.883 0.00 0.00 0 -ATOM 228 H 1 1 -4.434 2.298 5.019 0.00 0.00 0 -ATOM 229 O 1 1 -3.596 5.207 1.649 0.00 0.00 0 -ATOM 230 H 1 1 -3.544 5.302 0.663 0.00 0.00 0 -ATOM 231 H 1 1 -3.426 4.272 1.907 0.00 0.00 0 -ATOM 232 O 1 1 -5.896 6.337 1.942 0.00 0.00 0 -ATOM 233 H 1 1 -5.024 5.850 1.822 0.00 0.00 0 -ATOM 234 H 1 1 -5.828 6.565 2.898 0.00 0.00 0 -ATOM 235 O 1 1 -3.364 5.409 5.437 0.00 0.00 0 -ATOM 236 H 1 1 -3.294 5.457 6.446 0.00 0.00 0 -ATOM 237 H 1 1 -3.411 4.421 5.292 0.00 0.00 0 -ATOM 238 O 1 1 -5.513 6.522 4.500 0.00 0.00 0 -ATOM 239 H 1 1 -5.305 7.513 4.672 0.00 0.00 0 -ATOM 240 H 1 1 -4.720 6.116 4.876 0.00 0.00 0 -ATOM 241 O 1 1 -1.310 1.164 1.261 0.00 0.00 0 -ATOM 242 H 1 1 -1.276 1.150 0.273 0.00 0.00 0 -ATOM 243 H 1 1 -0.321 1.524 1.504 0.00 0.00 0 -ATOM 244 O 1 1 1.033 2.291 1.854 0.00 0.00 0 -ATOM 245 H 1 1 1.007 2.342 2.841 0.00 0.00 0 -ATOM 246 H 1 1 1.910 1.939 1.784 0.00 0.00 0 -ATOM 247 O 1 1 -1.347 1.323 5.301 0.00 0.00 0 -ATOM 248 H 1 1 -2.113 1.794 4.893 0.00 0.00 0 -ATOM 249 H 1 1 -0.574 1.811 4.861 0.00 0.00 0 -ATOM 250 O 1 1 0.927 2.556 4.396 0.00 0.00 0 -ATOM 251 H 1 1 0.835 3.485 4.651 0.00 0.00 0 -ATOM 252 H 1 1 1.758 2.268 4.898 0.00 0.00 0 -ATOM 253 O 1 1 1.190 4.975 1.145 0.00 0.00 0 -ATOM 254 H 1 1 0.838 4.113 1.412 0.00 0.00 0 -ATOM 255 H 1 1 0.483 5.611 1.389 0.00 0.00 0 -ATOM 256 O 1 1 -0.952 6.781 1.966 0.00 0.00 0 -ATOM 257 H 1 1 -1.750 6.259 1.827 0.00 0.00 0 -ATOM 258 H 1 1 -1.064 6.932 2.900 0.00 0.00 0 -ATOM 259 O 1 1 0.683 5.048 5.113 0.00 0.00 0 -ATOM 260 H 1 1 0.968 5.089 6.094 0.00 0.00 0 -ATOM 261 H 1 1 1.512 5.487 4.804 0.00 0.00 0 -ATOM 262 O 1 1 -1.278 6.900 4.736 0.00 0.00 0 -ATOM 263 H 1 1 -1.961 6.209 5.019 0.00 0.00 0 -ATOM 264 H 1 1 -0.515 6.378 4.984 0.00 0.00 0 -ATOM 265 O 1 1 3.386 1.031 1.548 0.00 0.00 0 -ATOM 266 H 1 1 3.320 0.758 0.604 0.00 0.00 0 -ATOM 267 H 1 1 3.197 0.103 1.848 0.00 0.00 0 -ATOM 268 O 1 1 5.717 2.387 1.832 0.00 0.00 0 -ATOM 269 H 1 1 4.841 1.947 1.644 0.00 0.00 0 -ATOM 270 H 1 1 5.655 3.277 1.359 0.00 0.00 0 -ATOM 271 O 1 1 3.248 1.941 5.407 0.00 0.00 0 -ATOM 272 H 1 1 3.430 1.652 6.375 0.00 0.00 0 -ATOM 273 H 1 1 4.176 2.239 5.102 0.00 0.00 0 -ATOM 274 O 1 1 5.619 2.857 4.507 0.00 0.00 0 -ATOM 275 H 1 1 5.486 2.825 3.543 0.00 0.00 0 -ATOM 276 H 1 1 5.416 3.797 4.657 0.00 0.00 0 -ATOM 277 O 1 1 5.526 5.020 0.926 0.00 0.00 0 -ATOM 278 H 1 1 5.775 4.939 -0.030 0.00 0.00 0 -ATOM 279 H 1 1 6.274 5.567 1.205 0.00 0.00 0 -ATOM 280 O 1 1 3.459 6.237 2.109 0.00 0.00 0 -ATOM 281 H 1 1 2.736 5.625 1.617 0.00 0.00 0 -ATOM 282 H 1 1 4.252 5.730 1.763 0.00 0.00 0 -ATOM 283 O 1 1 5.405 5.441 5.156 0.00 0.00 0 -ATOM 284 H 1 1 5.418 5.528 6.140 0.00 0.00 0 -ATOM 285 H 1 1 6.273 5.844 4.949 0.00 0.00 0 -ATOM 286 O 1 1 3.037 6.735 4.566 0.00 0.00 0 -ATOM 287 H 1 1 3.018 6.554 3.614 0.00 0.00 0 -ATOM 288 H 1 1 3.978 6.259 4.726 0.00 0.00 0 -END -TITLE Step: 1000 Bead: 0 x_centroid{angstrom} cell{angstrom} -CRYST1 13.555 15.652 13.032 90.00 90.00 90.00 P 1 1 -ATOM 1 O 1 1 -5.525 -6.720 -5.178 0.00 0.00 0 -ATOM 2 H 1 1 -4.723 -6.194 -4.933 0.00 0.00 0 -ATOM 3 H 1 1 -6.196 -6.100 -4.875 0.00 0.00 0 -ATOM 4 O 1 1 -3.539 -5.278 -4.560 0.00 0.00 0 -ATOM 5 H 1 1 -3.470 -5.283 -3.590 0.00 0.00 0 -ATOM 6 H 1 1 -3.696 -4.343 -4.665 0.00 0.00 0 -ATOM 7 O 1 1 -5.166 -6.551 -1.044 0.00 0.00 0 -ATOM 8 H 1 1 -6.005 -6.227 -1.353 0.00 0.00 0 -ATOM 9 H 1 1 -5.347 -6.488 -0.023 0.00 0.00 0 -ATOM 10 O 1 1 -3.061 -5.183 -2.029 0.00 0.00 0 -ATOM 11 H 1 1 -3.850 -5.697 -1.582 0.00 0.00 0 -ATOM 12 H 1 1 -3.101 -4.255 -1.691 0.00 0.00 0 -ATOM 13 O 1 1 -3.690 -2.490 -5.182 0.00 0.00 0 -ATOM 14 H 1 1 -2.868 -1.997 -4.908 0.00 0.00 0 -ATOM 15 H 1 1 -3.601 -2.538 -6.149 0.00 0.00 0 -ATOM 16 O 1 1 -5.796 -1.078 -4.469 0.00 0.00 0 -ATOM 17 H 1 1 -4.984 -1.569 -4.623 0.00 0.00 0 -ATOM 18 H 1 1 -5.694 -1.155 -3.493 0.00 0.00 0 -ATOM 19 O 1 1 -3.589 -2.487 -1.283 0.00 0.00 0 -ATOM 20 H 1 1 -2.750 -2.043 -1.600 0.00 0.00 0 -ATOM 21 H 1 1 -3.534 -2.483 -0.267 0.00 0.00 0 -ATOM 22 O 1 1 -5.837 -1.254 -1.929 0.00 0.00 0 -ATOM 23 H 1 1 -5.006 -1.767 -1.678 0.00 0.00 0 -ATOM 24 H 1 1 -6.521 -1.887 -1.620 0.00 0.00 0 -ATOM 25 O 1 1 -1.165 -6.423 -5.135 0.00 0.00 0 -ATOM 26 H 1 1 -2.025 -5.962 -4.920 0.00 0.00 0 -ATOM 27 H 1 1 -1.062 -6.263 -6.099 0.00 0.00 0 -ATOM 28 O 1 1 1.390 -5.253 -4.676 0.00 0.00 0 -ATOM 29 H 1 1 0.475 -5.604 -4.984 0.00 0.00 0 -ATOM 30 H 1 1 1.371 -5.222 -3.693 0.00 0.00 0 -ATOM 31 O 1 1 -0.769 -6.438 -1.812 0.00 0.00 0 -ATOM 32 H 1 1 -1.587 -5.933 -2.072 0.00 0.00 0 -ATOM 33 H 1 1 -0.887 -6.357 -0.764 0.00 0.00 0 -ATOM 34 O 1 1 1.452 -5.211 -2.125 0.00 0.00 0 -ATOM 35 H 1 1 0.612 -5.740 -1.958 0.00 0.00 0 -ATOM 36 H 1 1 2.179 -5.755 -1.762 0.00 0.00 0 -ATOM 37 O 1 1 0.902 -2.564 -5.015 0.00 0.00 0 -ATOM 38 H 1 1 1.125 -3.503 -4.907 0.00 0.00 0 -ATOM 39 H 1 1 0.899 -2.678 -6.043 0.00 0.00 0 -ATOM 40 O 1 1 -1.331 -1.424 -4.548 0.00 0.00 0 -ATOM 41 H 1 1 -0.424 -1.860 -4.777 0.00 0.00 0 -ATOM 42 H 1 1 -1.290 -1.546 -3.557 0.00 0.00 0 -ATOM 43 O 1 1 1.164 -2.621 -1.345 0.00 0.00 0 -ATOM 44 H 1 1 1.203 -3.580 -1.736 0.00 0.00 0 -ATOM 45 H 1 1 2.054 -2.275 -1.636 0.00 0.00 0 -ATOM 46 O 1 1 -1.200 -1.427 -1.908 0.00 0.00 0 -ATOM 47 H 1 1 -0.287 -1.687 -1.635 0.00 0.00 0 -ATOM 48 H 1 1 -1.255 -0.477 -1.675 0.00 0.00 0 -ATOM 49 O 1 1 3.852 -6.037 -5.335 0.00 0.00 0 -ATOM 50 H 1 1 2.876 -5.810 -5.038 0.00 0.00 0 -ATOM 51 H 1 1 3.651 -6.248 -6.333 0.00 0.00 0 -ATOM 52 O 1 1 6.071 -5.014 -4.557 0.00 0.00 0 -ATOM 53 H 1 1 5.208 -5.463 -4.944 0.00 0.00 0 -ATOM 54 H 1 1 5.734 -4.085 -4.652 0.00 0.00 0 -ATOM 55 O 1 1 3.623 -6.678 -1.299 0.00 0.00 0 -ATOM 56 H 1 1 3.623 -7.653 -1.471 0.00 0.00 0 -ATOM 57 H 1 1 3.628 -6.756 -0.352 0.00 0.00 0 -ATOM 58 O 1 1 6.018 -5.528 -1.989 0.00 0.00 0 -ATOM 59 H 1 1 6.065 -5.511 -2.935 0.00 0.00 0 -ATOM 60 H 1 1 5.103 -5.900 -1.887 0.00 0.00 0 -ATOM 61 O 1 1 5.573 -2.477 -5.425 0.00 0.00 0 -ATOM 62 H 1 1 6.268 -1.873 -5.137 0.00 0.00 0 -ATOM 63 H 1 1 4.817 -1.950 -5.029 0.00 0.00 0 -ATOM 64 O 1 1 3.280 -1.305 -4.656 0.00 0.00 0 -ATOM 65 H 1 1 2.478 -1.822 -4.799 0.00 0.00 0 -ATOM 66 H 1 1 3.347 -1.277 -3.736 0.00 0.00 0 -ATOM 67 O 1 1 6.020 -3.082 -1.152 0.00 0.00 0 -ATOM 68 H 1 1 6.138 -4.071 -1.427 0.00 0.00 0 -ATOM 69 H 1 1 5.899 -3.240 -0.166 0.00 0.00 0 -ATOM 70 O 1 1 3.490 -1.432 -2.009 0.00 0.00 0 -ATOM 71 H 1 1 4.258 -1.688 -1.598 0.00 0.00 0 -ATOM 72 H 1 1 3.503 -0.480 -1.740 0.00 0.00 0 -ATOM 73 O 1 1 -5.697 1.528 -5.157 0.00 0.00 0 -ATOM 74 H 1 1 -5.710 0.559 -4.945 0.00 0.00 0 -ATOM 75 H 1 1 -5.670 1.536 -6.177 0.00 0.00 0 -ATOM 76 O 1 1 -3.561 2.839 -4.396 0.00 0.00 0 -ATOM 77 H 1 1 -4.393 2.425 -4.755 0.00 0.00 0 -ATOM 78 H 1 1 -2.857 2.155 -4.733 0.00 0.00 0 -ATOM 79 O 1 1 -5.494 1.314 -1.173 0.00 0.00 0 -ATOM 80 H 1 1 -5.563 0.371 -1.529 0.00 0.00 0 -ATOM 81 H 1 1 -6.420 1.505 -1.498 0.00 0.00 0 -ATOM 82 O 1 1 -3.255 2.786 -1.727 0.00 0.00 0 -ATOM 83 H 1 1 -3.362 2.880 -2.672 0.00 0.00 0 -ATOM 84 H 1 1 -4.063 2.263 -1.544 0.00 0.00 0 -ATOM 85 O 1 1 -3.120 5.408 -5.000 0.00 0.00 0 -ATOM 86 H 1 1 -3.204 4.448 -4.829 0.00 0.00 0 -ATOM 87 H 1 1 -4.000 5.692 -4.647 0.00 0.00 0 -ATOM 88 O 1 1 -5.409 6.469 -4.377 0.00 0.00 0 -ATOM 89 H 1 1 -5.465 7.418 -4.641 0.00 0.00 0 -ATOM 90 H 1 1 -5.325 6.518 -3.387 0.00 0.00 0 -ATOM 91 O 1 1 -3.148 5.456 -0.925 0.00 0.00 0 -ATOM 92 H 1 1 -2.973 4.538 -1.194 0.00 0.00 0 -ATOM 93 H 1 1 -2.352 5.860 -1.188 0.00 0.00 0 -ATOM 94 O 1 1 -5.529 6.563 -1.823 0.00 0.00 0 -ATOM 95 H 1 1 -5.487 7.439 -1.431 0.00 0.00 0 -ATOM 96 H 1 1 -4.670 6.276 -1.500 0.00 0.00 0 -ATOM 97 O 1 1 -1.516 1.265 -5.091 0.00 0.00 0 -ATOM 98 H 1 1 -1.411 0.313 -4.790 0.00 0.00 0 -ATOM 99 H 1 1 -1.267 1.138 -6.042 0.00 0.00 0 -ATOM 100 O 1 1 1.137 2.606 -4.797 0.00 0.00 0 -ATOM 101 H 1 1 0.257 2.288 -4.972 0.00 0.00 0 -ATOM 102 H 1 1 1.111 3.561 -5.004 0.00 0.00 0 -ATOM 103 O 1 1 -1.096 1.208 -1.302 0.00 0.00 0 -ATOM 104 H 1 1 -1.840 1.832 -1.481 0.00 0.00 0 -ATOM 105 H 1 1 -0.339 1.659 -1.758 0.00 0.00 0 -ATOM 106 O 1 1 1.400 2.453 -2.076 0.00 0.00 0 -ATOM 107 H 1 1 1.429 2.461 -3.105 0.00 0.00 0 -ATOM 108 H 1 1 1.484 3.421 -1.870 0.00 0.00 0 -ATOM 109 O 1 1 1.163 5.232 -5.410 0.00 0.00 0 -ATOM 110 H 1 1 0.394 5.758 -5.010 0.00 0.00 0 -ATOM 111 H 1 1 1.896 5.770 -5.076 0.00 0.00 0 -ATOM 112 O 1 1 -0.797 6.552 -4.620 0.00 0.00 0 -ATOM 113 H 1 1 -1.000 7.458 -4.604 0.00 0.00 0 -ATOM 114 H 1 1 -1.732 6.205 -4.771 0.00 0.00 0 -ATOM 115 O 1 1 1.427 5.072 -1.510 0.00 0.00 0 -ATOM 116 H 1 1 0.528 5.421 -1.556 0.00 0.00 0 -ATOM 117 H 1 1 1.500 5.101 -0.524 0.00 0.00 0 -ATOM 118 O 1 1 -0.729 6.617 -1.897 0.00 0.00 0 -ATOM 119 H 1 1 -0.744 7.618 -1.795 0.00 0.00 0 -ATOM 120 H 1 1 -0.791 6.542 -2.891 0.00 0.00 0 -ATOM 121 O 1 1 3.472 1.326 -5.197 0.00 0.00 0 -ATOM 122 H 1 1 3.312 0.328 -5.070 0.00 0.00 0 -ATOM 123 H 1 1 2.682 1.732 -4.753 0.00 0.00 0 -ATOM 124 O 1 1 5.554 2.877 -4.689 0.00 0.00 0 -ATOM 125 H 1 1 6.309 2.297 -4.980 0.00 0.00 0 -ATOM 126 H 1 1 4.784 2.307 -4.955 0.00 0.00 0 -ATOM 127 O 1 1 3.629 1.100 -1.260 0.00 0.00 0 -ATOM 128 H 1 1 2.895 1.691 -1.421 0.00 0.00 0 -ATOM 129 H 1 1 4.383 1.629 -1.580 0.00 0.00 0 -ATOM 130 O 1 1 5.596 2.435 -2.131 0.00 0.00 0 -ATOM 131 H 1 1 5.592 2.568 -3.141 0.00 0.00 0 -ATOM 132 H 1 1 5.623 3.401 -1.831 0.00 0.00 0 -ATOM 133 O 1 1 5.769 5.593 -5.229 0.00 0.00 0 -ATOM 134 H 1 1 6.741 5.813 -4.992 0.00 0.00 0 -ATOM 135 H 1 1 5.674 4.611 -5.089 0.00 0.00 0 -ATOM 136 O 1 1 3.491 6.773 -4.558 0.00 0.00 0 -ATOM 137 H 1 1 3.702 7.677 -4.733 0.00 0.00 0 -ATOM 138 H 1 1 4.289 6.347 -4.854 0.00 0.00 0 -ATOM 139 O 1 1 5.746 5.024 -1.724 0.00 0.00 0 -ATOM 140 H 1 1 6.458 5.525 -2.143 0.00 0.00 0 -ATOM 141 H 1 1 4.985 5.643 -1.831 0.00 0.00 0 -ATOM 142 O 1 1 3.644 6.386 -1.796 0.00 0.00 0 -ATOM 143 H 1 1 2.841 5.838 -1.589 0.00 0.00 0 -ATOM 144 H 1 1 3.492 6.391 -2.774 0.00 0.00 0 -ATOM 145 O 1 1 -5.637 -6.699 1.471 0.00 0.00 0 -ATOM 146 H 1 1 -6.576 -6.388 1.622 0.00 0.00 0 -ATOM 147 H 1 1 -5.820 -7.679 1.583 0.00 0.00 0 -ATOM 148 O 1 1 -3.473 -5.126 1.639 0.00 0.00 0 -ATOM 149 H 1 1 -4.253 -5.719 1.582 0.00 0.00 0 -ATOM 150 H 1 1 -2.736 -5.677 1.302 0.00 0.00 0 -ATOM 151 O 1 1 -5.346 -6.387 5.124 0.00 0.00 0 -ATOM 152 H 1 1 -5.496 -6.593 6.063 0.00 0.00 0 -ATOM 153 H 1 1 -6.253 -6.025 4.838 0.00 0.00 0 -ATOM 154 O 1 1 -3.242 -5.034 4.278 0.00 0.00 0 -ATOM 155 H 1 1 -3.430 -5.169 3.302 0.00 0.00 0 -ATOM 156 H 1 1 -3.946 -5.596 4.700 0.00 0.00 0 -ATOM 157 O 1 1 -3.714 -2.454 1.312 0.00 0.00 0 -ATOM 158 H 1 1 -3.690 -3.432 1.438 0.00 0.00 0 -ATOM 159 H 1 1 -2.896 -2.132 1.633 0.00 0.00 0 -ATOM 160 O 1 1 -6.128 -1.539 2.150 0.00 0.00 0 -ATOM 161 H 1 1 -5.301 -1.915 1.760 0.00 0.00 0 -ATOM 162 H 1 1 -5.914 -0.620 1.758 0.00 0.00 0 -ATOM 163 O 1 1 -3.653 -2.570 5.162 0.00 0.00 0 -ATOM 164 H 1 1 -3.564 -3.496 4.875 0.00 0.00 0 -ATOM 165 H 1 1 -2.730 -2.194 4.992 0.00 0.00 0 -ATOM 166 O 1 1 -5.952 -1.160 4.630 0.00 0.00 0 -ATOM 167 H 1 1 -6.077 -1.301 3.632 0.00 0.00 0 -ATOM 168 H 1 1 -5.118 -1.647 4.798 0.00 0.00 0 -ATOM 169 O 1 1 -0.924 -6.347 0.711 0.00 0.00 0 -ATOM 170 H 1 1 -0.057 -5.964 1.031 0.00 0.00 0 -ATOM 171 H 1 1 -0.965 -7.156 1.254 0.00 0.00 0 -ATOM 172 O 1 1 1.226 -5.370 1.634 0.00 0.00 0 -ATOM 173 H 1 1 1.247 -5.344 2.643 0.00 0.00 0 -ATOM 174 H 1 1 2.048 -5.848 1.583 0.00 0.00 0 -ATOM 175 O 1 1 -1.005 -6.131 5.297 0.00 0.00 0 -ATOM 176 H 1 1 -1.789 -5.643 4.909 0.00 0.00 0 -ATOM 177 H 1 1 -1.157 -7.176 5.139 0.00 0.00 0 -ATOM 178 O 1 1 1.210 -5.250 4.275 0.00 0.00 0 -ATOM 179 H 1 1 0.456 -5.592 4.755 0.00 0.00 0 -ATOM 180 H 1 1 1.084 -4.368 4.652 0.00 0.00 0 -ATOM 181 O 1 1 0.876 -2.778 1.248 0.00 0.00 0 -ATOM 182 H 1 1 0.900 -2.740 0.244 0.00 0.00 0 -ATOM 183 H 1 1 0.992 -3.737 1.236 0.00 0.00 0 -ATOM 184 O 1 1 -1.174 -1.386 2.063 0.00 0.00 0 -ATOM 185 H 1 1 -0.448 -1.977 1.747 0.00 0.00 0 -ATOM 186 H 1 1 -1.187 -0.522 1.599 0.00 0.00 0 -ATOM 187 O 1 1 1.045 -2.757 5.417 0.00 0.00 0 -ATOM 188 H 1 1 0.191 -2.230 5.179 0.00 0.00 0 -ATOM 189 H 1 1 1.774 -2.125 5.146 0.00 0.00 0 -ATOM 190 O 1 1 -1.087 -1.336 4.763 0.00 0.00 0 -ATOM 191 H 1 1 -1.189 -1.156 3.798 0.00 0.00 0 -ATOM 192 H 1 1 -1.221 -0.432 5.137 0.00 0.00 0 -ATOM 193 O 1 1 3.408 -6.914 1.353 0.00 0.00 0 -ATOM 194 H 1 1 4.203 -6.534 1.715 0.00 0.00 0 -ATOM 195 H 1 1 3.543 -7.836 1.657 0.00 0.00 0 -ATOM 196 O 1 1 5.633 -5.540 2.038 0.00 0.00 0 -ATOM 197 H 1 1 5.918 -5.472 3.016 0.00 0.00 0 -ATOM 198 H 1 1 5.564 -4.573 1.734 0.00 0.00 0 -ATOM 199 O 1 1 3.475 -6.388 5.157 0.00 0.00 0 -ATOM 200 H 1 1 2.623 -5.993 4.897 0.00 0.00 0 -ATOM 201 H 1 1 3.223 -7.349 4.965 0.00 0.00 0 -ATOM 202 O 1 1 5.910 -5.206 4.651 0.00 0.00 0 -ATOM 203 H 1 1 5.048 -5.497 4.923 0.00 0.00 0 -ATOM 204 H 1 1 5.787 -4.235 4.849 0.00 0.00 0 -ATOM 205 O 1 1 5.355 -3.042 1.458 0.00 0.00 0 -ATOM 206 H 1 1 5.967 -2.455 1.905 0.00 0.00 0 -ATOM 207 H 1 1 4.580 -2.555 1.667 0.00 0.00 0 -ATOM 208 O 1 1 3.010 -1.486 1.965 0.00 0.00 0 -ATOM 209 H 1 1 2.106 -1.846 1.702 0.00 0.00 0 -ATOM 210 H 1 1 3.051 -1.482 2.939 0.00 0.00 0 -ATOM 211 O 1 1 5.333 -2.564 4.977 0.00 0.00 0 -ATOM 212 H 1 1 5.432 -2.568 5.963 0.00 0.00 0 -ATOM 213 H 1 1 6.221 -2.103 4.833 0.00 0.00 0 -ATOM 214 O 1 1 3.042 -1.291 4.505 0.00 0.00 0 -ATOM 215 H 1 1 3.935 -1.756 4.583 0.00 0.00 0 -ATOM 216 H 1 1 3.294 -0.528 5.012 0.00 0.00 0 -ATOM 217 O 1 1 -5.659 1.079 1.381 0.00 0.00 0 -ATOM 218 H 1 1 -5.642 1.220 0.424 0.00 0.00 0 -ATOM 219 H 1 1 -6.468 1.581 1.609 0.00 0.00 0 -ATOM 220 O 1 1 -3.436 2.416 2.294 0.00 0.00 0 -ATOM 221 H 1 1 -4.162 1.836 1.864 0.00 0.00 0 -ATOM 222 H 1 1 -2.619 2.015 1.873 0.00 0.00 0 -ATOM 223 O 1 1 -5.763 1.422 5.285 0.00 0.00 0 -ATOM 224 H 1 1 -5.780 0.498 4.979 0.00 0.00 0 -ATOM 225 H 1 1 -6.653 1.866 5.023 0.00 0.00 0 -ATOM 226 O 1 1 -3.580 2.793 4.900 0.00 0.00 0 -ATOM 227 H 1 1 -3.565 2.875 3.898 0.00 0.00 0 -ATOM 228 H 1 1 -4.480 2.256 5.047 0.00 0.00 0 -ATOM 229 O 1 1 -3.618 5.207 1.652 0.00 0.00 0 -ATOM 230 H 1 1 -3.496 5.288 0.672 0.00 0.00 0 -ATOM 231 H 1 1 -3.451 4.311 1.875 0.00 0.00 0 -ATOM 232 O 1 1 -5.896 6.358 1.930 0.00 0.00 0 -ATOM 233 H 1 1 -5.040 5.884 1.794 0.00 0.00 0 -ATOM 234 H 1 1 -5.788 6.536 2.872 0.00 0.00 0 -ATOM 235 O 1 1 -3.367 5.416 5.433 0.00 0.00 0 -ATOM 236 H 1 1 -3.325 5.430 6.381 0.00 0.00 0 -ATOM 237 H 1 1 -3.415 4.449 5.290 0.00 0.00 0 -ATOM 238 O 1 1 -5.523 6.518 4.495 0.00 0.00 0 -ATOM 239 H 1 1 -5.287 7.482 4.652 0.00 0.00 0 -ATOM 240 H 1 1 -4.689 6.056 4.835 0.00 0.00 0 -ATOM 241 O 1 1 -1.294 1.176 1.272 0.00 0.00 0 -ATOM 242 H 1 1 -1.276 1.158 0.272 0.00 0.00 0 -ATOM 243 H 1 1 -0.363 1.552 1.485 0.00 0.00 0 -ATOM 244 O 1 1 1.027 2.291 1.849 0.00 0.00 0 -ATOM 245 H 1 1 1.053 2.354 2.852 0.00 0.00 0 -ATOM 246 H 1 1 1.908 1.928 1.768 0.00 0.00 0 -ATOM 247 O 1 1 -1.364 1.323 5.298 0.00 0.00 0 -ATOM 248 H 1 1 -2.107 1.781 4.865 0.00 0.00 0 -ATOM 249 H 1 1 -0.572 1.787 4.866 0.00 0.00 0 -ATOM 250 O 1 1 0.928 2.569 4.401 0.00 0.00 0 -ATOM 251 H 1 1 0.836 3.514 4.611 0.00 0.00 0 -ATOM 252 H 1 1 1.702 2.278 4.923 0.00 0.00 0 -ATOM 253 O 1 1 1.194 4.983 1.142 0.00 0.00 0 -ATOM 254 H 1 1 0.858 4.103 1.426 0.00 0.00 0 -ATOM 255 H 1 1 0.497 5.631 1.370 0.00 0.00 0 -ATOM 256 O 1 1 -0.946 6.784 1.960 0.00 0.00 0 -ATOM 257 H 1 1 -1.749 6.292 1.835 0.00 0.00 0 -ATOM 258 H 1 1 -1.110 7.005 2.924 0.00 0.00 0 -ATOM 259 O 1 1 0.664 5.048 5.108 0.00 0.00 0 -ATOM 260 H 1 1 0.872 5.047 6.096 0.00 0.00 0 -ATOM 261 H 1 1 1.458 5.511 4.846 0.00 0.00 0 -ATOM 262 O 1 1 -1.280 6.893 4.737 0.00 0.00 0 -ATOM 263 H 1 1 -1.977 6.267 4.995 0.00 0.00 0 -ATOM 264 H 1 1 -0.559 6.356 5.007 0.00 0.00 0 -ATOM 265 O 1 1 3.371 1.032 1.543 0.00 0.00 0 -ATOM 266 H 1 1 3.266 0.850 0.613 0.00 0.00 0 -ATOM 267 H 1 1 3.179 0.070 1.848 0.00 0.00 0 -ATOM 268 O 1 1 5.713 2.378 1.843 0.00 0.00 0 -ATOM 269 H 1 1 4.849 1.910 1.636 0.00 0.00 0 -ATOM 270 H 1 1 5.614 3.239 1.338 0.00 0.00 0 -ATOM 271 O 1 1 3.263 1.942 5.399 0.00 0.00 0 -ATOM 272 H 1 1 3.388 1.631 6.333 0.00 0.00 0 -ATOM 273 H 1 1 4.173 2.196 5.162 0.00 0.00 0 -ATOM 274 O 1 1 5.614 2.866 4.502 0.00 0.00 0 -ATOM 275 H 1 1 5.497 2.848 3.497 0.00 0.00 0 -ATOM 276 H 1 1 5.453 3.817 4.656 0.00 0.00 0 -ATOM 277 O 1 1 5.507 5.029 0.925 0.00 0.00 0 -ATOM 278 H 1 1 5.788 4.908 -0.080 0.00 0.00 0 -ATOM 279 H 1 1 6.323 5.582 1.214 0.00 0.00 0 -ATOM 280 O 1 1 3.446 6.235 2.107 0.00 0.00 0 -ATOM 281 H 1 1 2.800 5.615 1.670 0.00 0.00 0 -ATOM 282 H 1 1 4.247 5.746 1.788 0.00 0.00 0 -ATOM 283 O 1 1 5.401 5.429 5.151 0.00 0.00 0 -ATOM 284 H 1 1 5.451 5.526 6.122 0.00 0.00 0 -ATOM 285 H 1 1 6.258 5.869 4.921 0.00 0.00 0 -ATOM 286 O 1 1 3.034 6.716 4.565 0.00 0.00 0 -ATOM 287 H 1 1 2.973 6.568 3.617 0.00 0.00 0 -ATOM 288 H 1 1 3.935 6.266 4.691 0.00 0.00 0 -END diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/data.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/data.lmp similarity index 100% rename from examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/data.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/data.lmp diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/ice_96.xyz b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/ice_96.xyz new file mode 120000 index 000000000..e14bc86be --- /dev/null +++ b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/ice_96.xyz @@ -0,0 +1 @@ +../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/in.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/in.lmp similarity index 100% rename from examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/in.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/in.lmp diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/input.xml b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/input.xml similarity index 100% rename from examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/input.xml rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/input.xml diff --git a/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/run.sh b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/run.sh similarity index 100% rename from examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/run.sh rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK_ice/run.sh diff --git a/examples/features/classical_molecular_dynamics/README.md b/examples/features/classical_molecular_dynamics/README.md index a3730455c..acb8cfcf2 100644 --- a/examples/features/classical_molecular_dynamics/README.md +++ b/examples/features/classical_molecular_dynamics/README.md @@ -1,5 +1,10 @@ Classical molecular dynamics. -================================================= -nvt_ensemble: global thermostatted classical NVT simulations -NPzT_ensemble_BZP: classical NVT simulations with the BZP barostat with only the z-component cell allowed to fluctuate -NPzT_ensemble_MTTK: classical NVT simulations with the MTTK barostat with only the z-component cell allowed to fluctuate +============================= + +Examples of classical molecular dynamics simulations. +The NPzT simulations are barostatted with an anisotropic cell barostat, and must be run with LAMMPS, +as the built-in driver only supports cubic cells for the TIP4P/f potential + +`nvt_ensemble`: global thermostatted classical NVT simulations +`NPzT_ensemble_BZP`: classical NVT simulations with the BZP barostat with only the z-component cell allowed to fluctuate +`NPzT_ensemble_MTTK`: classical NVT simulations with the MTTK barostat with only the z-component cell allowed to fluctuate diff --git a/examples/features/classical_molecular_dynamics/nvt_ensemble/input.xml b/examples/features/classical_molecular_dynamics/nvt_ensemble_liquid_water/input.xml similarity index 100% rename from examples/features/classical_molecular_dynamics/nvt_ensemble/input.xml rename to examples/features/classical_molecular_dynamics/nvt_ensemble_liquid_water/input.xml diff --git a/examples/features/classical_molecular_dynamics/nvt_ensemble/run.sh b/examples/features/classical_molecular_dynamics/nvt_ensemble_liquid_water/run.sh similarity index 100% rename from examples/features/classical_molecular_dynamics/nvt_ensemble/run.sh rename to examples/features/classical_molecular_dynamics/nvt_ensemble_liquid_water/run.sh diff --git a/examples/features/classical_molecular_dynamics/nvt_ensemble/water_216.xyz b/examples/features/classical_molecular_dynamics/nvt_ensemble_liquid_water/water_216.xyz similarity index 100% rename from examples/features/classical_molecular_dynamics/nvt_ensemble/water_216.xyz rename to examples/features/classical_molecular_dynamics/nvt_ensemble_liquid_water/water_216.xyz diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/water_216.xyz b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/data.lmp b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/data.lmp deleted file mode 100644 index 13c75e993..000000000 --- a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/data.lmp +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 7 3 1 -1.1128 5.59100000 1.96299999 13.47700000 - 8 3 2 0.5564 7.26500000 1.86400000 13.85100001 - 9 3 2 0.5564 5.00899999 3.55500000 13.91599999 - 10 4 1 -1.1128 1.06000000 2.06100000 21.71800001 - 11 4 2 0.5564 0.75700000 0.26100000 21.82000000 - 12 4 2 0.5564 0.21300001 3.01299999 23.04700000 - 13 5 1 -1.1128 1.20000000 1.33700000 29.00599999 - 14 5 2 0.5564 0.81800000 1.88399999 30.73200000 - 15 5 2 0.5564 2.88300001 1.82500000 29.01100000 - 16 6 1 -1.1128 1.33100001 1.38599999 34.30600001 - 17 6 2 0.5564 2.39200001 2.89799999 34.84600000 - 18 6 2 0.5564 0.81400000 0.53200001 35.83600000 - 19 7 1 -1.1128 31.45100000 10.20100000 0.72599999 - 20 7 2 0.5564 32.28199999 10.87699999 -0.75000000 - 21 7 2 0.5564 30.91999999 11.59399999 1.67700000 - 22 8 1 -1.1128 0.83600000 10.80800001 4.29800000 - 23 8 2 0.5564 0.30500000 10.64300001 2.79300000 - 24 8 2 0.5564 -0.35600001 10.33400000 5.52400000 - 25 9 1 -1.1128 34.38100001 5.97900000 9.19400000 - 26 9 2 0.5564 33.61600000 7.67300000 8.85700000 - 27 9 2 0.5564 35.11500000 5.25999999 7.61800001 - 28 10 1 -1.1128 33.21200000 6.48000000 24.27799999 - 29 10 2 0.5564 31.62400000 6.90800001 23.52100001 - 30 10 2 0.5564 32.54400000 4.99000000 24.98200000 - 31 11 1 -1.1128 1.99200000 9.00199999 26.86300000 - 32 11 2 0.5564 1.85600000 10.17500000 25.57899999 - 33 11 2 0.5564 0.51900000 8.09899999 26.38599999 - 34 12 1 -1.1128 2.05400000 8.66000000 32.51499999 - 35 12 2 0.5564 2.16699999 8.72700000 30.49400000 - 36 12 2 0.5564 2.37400001 10.51300000 33.03799999 - 37 13 1 -1.1128 3.40200000 16.63900001 3.00800000 - 38 13 2 0.5564 4.12700001 15.87200001 4.44600001 - 39 13 2 0.5564 2.90500001 18.33899999 3.15999999 - 40 14 1 -1.1128 4.22200000 15.44400000 8.07200000 - 41 14 2 0.5564 5.21100000 16.75600000 8.29900001 - 42 14 2 0.5564 2.56000000 15.49200001 8.86000000 - 43 15 1 -1.1128 2.83100000 9.24599999 16.48800000 - 44 15 2 0.5564 2.86900001 8.02300001 18.05000000 - 45 15 2 0.5564 3.96000000 8.46700001 15.15400000 - 46 16 1 -1.1128 5.56300000 6.00300000 20.90700000 - 47 16 2 0.5564 4.65300000 4.63800000 21.48000000 - 48 16 2 0.5564 6.40500000 6.20800000 22.52899999 - 49 17 1 -1.1128 2.08700001 13.37000000 22.91299999 - 50 17 2 0.5564 2.83200000 14.80400001 23.42200000 - 51 17 2 0.5564 1.43400000 13.50900000 21.19599999 - 52 18 1 -1.1128 3.36900000 17.88600000 25.10900001 - 53 18 2 0.5564 3.65500000 17.20000000 26.76599999 - 54 18 2 0.5564 4.77200001 18.97699999 24.49999999 - 55 19 1 -1.1128 34.76400000 20.80300000 0.94800001 - 56 19 2 0.5564 35.20999999 21.26700001 2.81599999 - 57 19 2 0.5564 35.96200001 21.72599999 0.13099999 - 58 20 1 -1.1128 2.83600000 24.17799999 15.22900000 - 59 20 2 0.5564 2.79500000 22.34599999 14.87600001 - 60 20 2 0.5564 2.41399999 24.11500000 17.13000001 - 61 21 1 -1.1128 33.00000000 24.48100000 15.23000000 - 62 21 2 0.5564 34.63999999 24.80400001 15.01299999 - 63 21 2 0.5564 32.40100000 25.76400000 14.29500001 - 64 22 1 -1.1128 0.40399999 26.77900001 23.39999999 - 65 22 2 0.5564 1.35300001 27.24800000 24.98700001 - 66 22 2 0.5564 1.54600001 28.05000000 22.31700001 - 67 23 1 -1.1128 34.22200000 21.38000000 25.41799999 - 68 23 2 0.5564 35.66899999 20.15100000 25.31700001 - 69 23 2 0.5564 32.96000000 21.18000000 23.99200000 - 70 24 1 -1.1128 33.25900000 17.43800000 32.48000000 - 71 24 2 0.5564 33.31399999 18.78200000 33.88300001 - 72 24 2 0.5564 32.74300001 18.18100001 30.87100000 - 73 25 1 -1.1128 4.46300000 21.97900000 3.93600000 - 74 25 2 0.5564 5.85600000 23.08400001 3.39999999 - 75 25 2 0.5564 3.98600000 22.18000000 5.60200000 - 76 26 1 -1.1128 6.25800000 25.85100001 8.52000000 - 77 26 2 0.5564 5.76700000 27.69300001 8.47600000 - 78 26 2 0.5564 7.20200001 25.50600000 10.18600000 - 79 27 1 -1.1128 0.60099999 29.73699999 12.74700001 - 80 27 2 0.5564 -0.68500000 30.84200000 12.34999999 - 81 27 2 0.5564 1.33600000 30.71600000 14.03099999 - 82 28 1 -1.1128 7.56300000 28.19100001 24.33300000 - 83 28 2 0.5564 9.20100000 28.82800000 24.68400000 - 84 28 2 0.5564 7.38100001 27.62100000 22.79900000 - 85 29 1 -1.1128 3.65300000 27.10900001 27.77200001 - 86 29 2 0.5564 5.12600000 27.01500000 26.77200001 - 87 29 2 0.5564 3.03099999 28.75600000 27.69800000 - 88 30 1 -1.1128 2.59600001 23.99100001 32.47600000 - 89 30 2 0.5564 2.87900000 24.79099999 30.85899999 - 90 30 2 0.5564 4.00300000 22.91299999 32.70099999 - 91 31 1 -1.1128 3.08300000 31.31700001 3.64399999 - 92 31 2 0.5564 4.13300000 30.58900001 2.53900001 - 93 31 2 0.5564 4.21800000 32.17300001 5.03700001 - 94 32 1 -1.1128 4.66100001 30.55500000 9.36799999 - 95 32 2 0.5564 3.18400001 29.84300000 10.13200000 - 96 32 2 0.5564 4.35800000 32.44800000 9.12600000 - 97 33 1 -1.1128 3.46499999 32.53700000 15.77800000 - 98 33 2 0.5564 5.07200000 31.81899999 15.90300000 - 99 33 2 0.5564 4.05500001 34.25699999 15.28400000 - 100 34 1 -1.1128 4.21500000 29.15299999 20.31700001 - 101 34 2 0.5564 3.65799999 30.17600000 18.84200000 - 102 34 2 0.5564 4.95899999 30.29100000 21.44900001 - 103 35 1 -1.1128 1.12600000 31.33300000 28.76800001 - 104 35 2 0.5564 2.39500000 31.12399999 29.92500000 - 105 35 2 0.5564 0.76800001 33.09199999 28.89799999 - 106 36 1 -1.1128 4.88100000 32.61600000 32.30200000 - 107 36 2 0.5564 6.58800000 32.91100000 31.72500001 - 108 36 2 0.5564 4.48599999 34.03700001 33.24900001 - 109 37 1 -1.1128 8.96200001 5.55600000 0.15100000 - 110 37 2 0.5564 9.65200000 6.99100001 0.85899999 - 111 37 2 0.5564 9.17300001 4.47700000 1.64500000 - 112 38 1 -1.1128 1.83300001 3.51799999 5.67900001 - 113 38 2 0.5564 2.88900000 2.73100000 6.78800000 - 114 38 2 0.5564 2.78900000 4.18700000 4.14700000 - 115 39 1 -1.1128 10.51000001 34.72599999 13.07300001 - 116 39 2 0.5564 11.91999999 34.11800000 11.91900001 - 117 39 2 0.5564 11.29500001 34.96800000 14.74100000 - 118 40 1 -1.1128 7.21200000 0.04199999 22.45399999 - 119 40 2 0.5564 6.92400000 0.47000000 24.17200000 - 120 40 2 0.5564 8.31900000 1.22799999 21.65300000 - 121 41 1 -1.1128 6.36500000 2.01000000 27.54400000 - 122 41 2 0.5564 5.95400000 3.58500000 26.85199999 - 123 41 2 0.5564 7.75800001 2.54900000 28.69600000 - 124 42 1 -1.1128 10.83300001 3.14000000 30.78699999 - 125 42 2 0.5564 12.69700001 2.97500000 30.86700000 - 126 42 2 0.5564 10.38899999 3.70000001 32.40399999 - 127 43 1 -1.1128 8.68400000 9.34200001 3.91200001 - 128 43 2 0.5564 6.98500000 9.25600001 4.77299999 - 129 43 2 0.5564 8.68400000 10.80899999 3.01100000 - 130 44 1 -1.1128 4.87299999 9.91900001 7.70700000 - 131 44 2 0.5564 3.69800000 9.77100000 6.19400000 - 132 44 2 0.5564 5.04700000 11.96100000 7.62400000 - 133 45 1 -1.1128 10.03099999 5.01800000 9.69900000 - 134 45 2 0.5564 9.67500001 3.38199999 10.34000000 - 135 45 2 0.5564 9.13200000 5.98700001 10.82500000 - 136 46 1 -1.1128 11.24599999 3.91800000 21.92900000 - 137 46 2 0.5564 12.61400001 2.77000000 22.34100000 - 138 46 2 0.5564 12.07300001 5.68600001 21.49699999 - 139 47 1 -1.1128 6.82500000 7.16400000 25.70799999 - 140 47 2 0.5564 8.03600000 8.37400001 25.98000001 - 141 47 2 0.5564 5.20600001 7.90000000 25.89099999 - 142 48 1 -1.1128 10.17099999 12.81100001 0.29500001 - 143 48 2 0.5564 10.03300000 12.81800000 -1.60900000 - 144 48 2 0.5564 9.87999999 14.49200001 0.48000000 - 145 49 1 -1.1128 8.19000000 17.40200000 1.25299999 - 146 49 2 0.5564 9.47199999 18.53100000 1.25299999 - 147 49 2 0.5564 6.35100000 17.81700000 1.56800001 - 148 50 1 -1.1128 11.23300000 16.18800001 8.29900001 - 149 50 2 0.5564 10.29100000 17.68900000 8.16600001 - 150 50 2 0.5564 12.76800001 17.12300001 8.73299999 - 151 51 1 -1.1128 6.38599999 8.00199999 12.84600000 - 152 51 2 0.5564 7.70099999 8.89600000 13.65500000 - 153 51 2 0.5564 5.59100000 8.87699999 11.51900000 - 154 52 1 -1.1128 8.18400001 10.41900000 18.84799999 - 155 52 2 0.5564 9.49800000 9.43400000 19.90500001 - 156 52 2 0.5564 6.88200000 9.02699999 18.94800001 - 157 53 1 -1.1128 10.80600000 14.43100000 21.32799999 - 158 53 2 0.5564 9.17700001 13.53100000 20.67000000 - 159 53 2 0.5564 11.34400000 15.69600000 20.44800000 - 160 54 1 -1.1128 9.23700000 13.92800000 30.34100000 - 161 54 2 0.5564 10.77900001 14.83900000 30.52199999 - 162 54 2 0.5564 9.96500000 13.19199999 28.89900000 - 163 55 1 -1.1128 10.91800000 21.70700000 1.86400000 - 164 55 2 0.5564 10.28000000 23.44900001 2.27900000 - 165 55 2 0.5564 12.70799999 21.45600000 1.74900000 - 166 56 1 -1.1128 9.35300001 16.12500000 13.92699999 - 167 56 2 0.5564 9.93799999 17.59399999 14.61800001 - 168 56 2 0.5564 9.51799999 16.36000001 12.24400000 - 169 57 1 -1.1128 10.37099999 11.10700000 14.26800000 - 170 57 2 0.5564 9.64399999 10.40600001 15.85899999 - 171 57 2 0.5564 9.43400000 12.52300000 14.11699999 - 172 58 1 -1.1128 3.35100000 22.76899999 20.19599999 - 173 58 2 0.5564 2.05500001 23.68600001 21.50300001 - 174 58 2 0.5564 2.45200000 21.40100000 19.41300000 - 175 59 1 -1.1128 6.83600000 21.32900000 23.19899999 - 176 59 2 0.5564 8.24900001 20.84799999 22.32000001 - 177 59 2 0.5564 5.66800001 21.84099999 21.88600000 - 178 60 1 -1.1128 4.60399999 15.64900000 30.04300000 - 179 60 2 0.5564 6.45300001 15.21699999 30.20700000 - 180 60 2 0.5564 3.82200001 14.76199999 31.56200000 - 181 61 1 -1.1128 7.12500000 19.97600001 9.42100001 - 182 61 2 0.5564 5.91800000 20.45300001 10.72999999 - 183 61 2 0.5564 8.09899999 21.49600001 9.49100000 - 184 62 1 -1.1128 9.06299999 25.91200001 13.18600000 - 185 62 2 0.5564 10.34999999 26.57199999 12.36700001 - 186 62 2 0.5564 9.67999999 24.36700001 13.69700001 - 187 63 1 -1.1128 8.02200000 22.34299999 17.04199999 - 188 63 2 0.5564 9.14400000 23.36700001 18.07399999 - 189 63 2 0.5564 6.56200000 23.46200000 16.85199999 - 190 64 1 -1.1128 10.76199999 26.28499999 19.96299999 - 191 64 2 0.5564 11.03600000 27.96599999 20.53800000 - 192 64 2 0.5564 11.07800000 25.40100000 21.45600000 - 193 65 1 -1.1128 9.15800000 22.90199999 28.39100000 - 194 65 2 0.5564 8.21900000 23.52800001 27.08499999 - 195 65 2 0.5564 8.08900000 21.76000000 29.50900000 - 196 66 1 -1.1128 6.21900000 20.15800000 31.92100000 - 197 66 2 0.5564 5.63500000 18.51099999 31.16100000 - 198 66 2 0.5564 7.53000000 19.62400000 33.07100000 - 199 67 1 -1.1128 11.19100001 31.50900000 2.61700000 - 200 67 2 0.5564 10.46000001 32.21399999 4.10800000 - 201 67 2 0.5564 13.17600000 31.75099999 2.57700000 - 202 68 1 -1.1128 4.74799999 0.05500001 8.60500000 - 203 68 2 0.5564 5.38000000 0.51700000 10.18300000 - 204 68 2 0.5564 6.05000000 -0.30600001 7.48000000 - 205 69 1 -1.1128 8.69500000 30.80899999 15.73100000 - 206 69 2 0.5564 9.18899999 32.10300000 14.49500000 - 207 69 2 0.5564 8.44699999 29.06900000 14.86800000 - 208 70 1 -1.1128 10.12799999 31.40200000 20.76599999 - 209 70 2 0.5564 9.45600000 30.90500001 19.15500000 - 210 70 2 0.5564 9.01999999 32.73100000 21.41500000 - 211 71 1 -1.1128 12.23800001 30.16200000 25.83699999 - 212 71 2 0.5564 11.41799999 30.90800001 27.10999999 - 213 71 2 0.5564 12.39600001 31.33100001 24.67800000 - 214 72 1 -1.1128 10.39500000 32.53700000 30.62400000 - 215 72 2 0.5564 11.04199999 34.33899999 30.75099999 - 216 72 2 0.5564 11.37800001 31.48599999 31.53800000 - 217 73 1 -1.1128 10.43800000 3.62599999 5.08700001 - 218 73 2 0.5564 12.43500001 4.08200000 5.13600000 - 219 73 2 0.5564 9.82200001 4.28400000 6.68100000 - 220 74 1 -1.1128 14.76199999 3.40100000 13.77599999 - 221 74 2 0.5564 16.51799999 3.82400000 13.37600000 - 222 74 2 0.5564 13.75200000 4.75700000 12.96400000 - 223 75 1 -1.1128 12.38199999 1.01200001 17.64300001 - 224 75 2 0.5564 13.34599999 1.99700000 16.44400000 - 225 75 2 0.5564 11.93100000 2.13300000 18.99800001 - 226 76 1 -1.1128 15.27799999 1.29300000 24.55900000 - 227 76 2 0.5564 16.07100000 0.94600000 26.36500000 - 228 76 2 0.5564 15.79399999 0.19899999 23.49900000 - 229 77 1 -1.1128 22.22600000 31.62700000 24.71199999 - 230 77 2 0.5564 23.33800001 32.59500000 23.87600001 - 231 77 2 0.5564 22.16100000 30.05300000 24.13200000 - 232 78 1 -1.1128 15.63999999 1.84700001 32.71700000 - 233 78 2 0.5564 17.48800000 2.47300000 31.87400000 - 234 78 2 0.5564 16.40300001 0.86900001 34.26700001 - 235 79 1 -1.1128 14.85800001 10.19899999 2.75400001 - 236 79 2 0.5564 13.36000001 10.71199999 2.28199999 - 237 79 2 0.5564 14.56000000 9.31600000 4.55900000 - 238 80 1 -1.1128 15.71700000 8.46900000 10.73900000 - 239 80 2 0.5564 17.32300000 9.58100000 10.87500000 - 240 80 2 0.5564 14.57400000 9.63100000 10.22099999 - 241 81 1 -1.1128 15.24800000 10.39800000 16.52500001 - 242 81 2 0.5564 16.32400001 9.18100001 16.14899999 - 243 81 2 0.5564 14.17200000 10.48800000 15.09800001 - 244 82 1 -1.1128 13.22600000 8.43800000 20.80100001 - 245 82 2 0.5564 14.04300000 8.99600000 19.29500001 - 246 82 2 0.5564 14.66100001 7.80200000 22.09300000 - 247 83 1 -1.1128 10.17300001 10.96100000 25.87500000 - 248 83 2 0.5564 11.47700000 10.22300000 26.94000000 - 249 83 2 0.5564 11.26900000 10.73800000 24.34299999 - 250 84 1 -1.1128 12.79200000 7.73699999 29.17300001 - 251 84 2 0.5564 12.19899999 6.03799999 29.47499999 - 252 84 2 0.5564 14.42700000 7.44999999 29.61700000 - 253 85 1 -1.1128 15.18000000 19.49800000 3.57800000 - 254 85 2 0.5564 14.88300001 17.59600001 4.08000001 - 255 85 2 0.5564 16.75400001 19.57899999 2.62599999 - 256 86 1 -1.1128 12.51700000 11.09300000 7.70099999 - 257 86 2 0.5564 12.22400001 12.77800000 7.55500000 - 258 86 2 0.5564 11.15000000 10.39299999 7.05700000 - 259 87 1 -1.1128 16.26600000 16.27099999 10.75800001 - 260 87 2 0.5564 16.50700001 15.79500000 12.76800001 - 261 87 2 0.5564 17.72500001 16.97699999 10.29200001 - 262 88 1 -1.1128 14.06900000 18.39900001 18.89700000 - 263 88 2 0.5564 15.51300000 17.52300000 18.15500000 - 264 88 2 0.5564 14.95800001 18.70900000 20.67300000 - 265 89 1 -1.1128 14.09899999 15.48000000 25.51000001 - 266 89 2 0.5564 13.69800000 16.87200001 26.93799999 - 267 89 2 0.5564 12.56700000 15.37900000 24.44400000 - 268 90 1 -1.1128 13.30900000 17.57400000 30.29200001 - 269 90 2 0.5564 14.93700001 16.93399999 30.81000000 - 270 90 2 0.5564 13.96900001 19.49400000 30.01200001 - 271 91 1 -1.1128 18.37099999 23.25699999 0.92500000 - 272 91 2 0.5564 19.47899999 23.48000000 2.32099999 - 273 91 2 0.5564 19.08700001 24.32499999 -0.36900000 - 274 92 1 -1.1128 12.10000000 21.72999999 11.35500000 - 275 92 2 0.5564 13.14100001 22.28700000 12.74300001 - 276 92 2 0.5564 13.46700001 22.23600000 10.24400000 - 277 93 1 -1.1128 12.16300001 23.29000000 23.59699999 - 278 93 2 0.5564 11.32400001 22.73600001 24.94900000 - 279 93 2 0.5564 13.88200000 22.87200001 23.84000001 - 280 94 1 -1.1128 20.17300001 26.76100001 22.62800000 - 281 94 2 0.5564 20.20600001 26.53200001 20.79200000 - 282 94 2 0.5564 21.55600000 25.74200000 23.38899999 - 283 95 1 -1.1128 16.70099999 21.16500000 22.60500000 - 284 95 2 0.5564 18.02800000 20.68600001 23.84799999 - 285 95 2 0.5564 17.10400000 22.86599999 21.94900000 - 286 96 1 -1.1128 11.39100000 26.46099999 33.70499999 - 287 96 2 0.5564 9.84099999 27.19199999 34.04800001 - 288 96 2 0.5564 11.77599999 25.53999999 35.24300000 - 289 97 1 -1.1128 9.89799999 25.98900000 4.55300001 - 290 97 2 0.5564 8.90199999 26.13099999 6.03900000 - 291 97 2 0.5564 10.28700000 27.80600000 4.37600000 - 292 98 1 -1.1128 14.30800000 26.96000000 10.87699999 - 293 98 2 0.5564 15.30200000 27.40500000 12.17300001 - 294 98 2 0.5564 15.46300000 26.15100000 9.63299999 - 295 99 1 -1.1128 13.43300000 22.96000000 16.90400000 - 296 99 2 0.5564 13.40900000 24.13099999 18.13200000 - 297 99 2 0.5564 13.62400000 21.19100001 17.52000000 - 298 100 1 -1.1128 16.40900000 26.76800001 26.87500000 - 299 100 2 0.5564 17.58999999 26.98700001 25.43100000 - 300 100 2 0.5564 14.75099999 27.70300000 26.23000000 - 301 101 1 -1.1128 14.40500000 22.73299999 29.89200000 - 302 101 2 0.5564 15.42300000 23.07900000 28.49400000 - 303 101 2 0.5564 12.82600001 23.25900000 29.41600000 - 304 102 1 -1.1128 6.90500001 29.40800000 0.74900000 - 305 102 2 0.5564 8.42800001 30.48300000 1.56700000 - 306 102 2 0.5564 6.35300001 30.81400000 -0.44400000 - 307 103 1 -1.1128 9.18899999 34.15900001 6.50900000 - 308 103 2 0.5564 10.19800000 34.19300000 8.00199999 - 309 103 2 0.5564 9.89000001 35.69200000 5.78500000 - 310 104 1 -1.1128 14.25600001 32.31600000 9.36900000 - 311 104 2 0.5564 15.73299999 32.86700000 9.48599999 - 312 104 2 0.5564 14.75400001 30.67000000 10.09000000 - 313 105 1 -1.1128 14.71400000 30.84099999 16.51600000 - 314 105 2 0.5564 13.74799999 29.55099999 17.27900000 - 315 105 2 0.5564 13.21800000 31.93300001 16.61400001 - 316 106 1 -1.1128 18.40900000 33.64100000 20.61100001 - 317 106 2 0.5564 19.60099999 32.27400001 21.11500000 - 318 106 2 0.5564 17.36000001 32.65500000 19.51799999 - 319 107 1 -1.1128 16.06200001 28.63800000 32.20700000 - 320 107 2 0.5564 14.64800000 27.95800001 33.25299999 - 321 107 2 0.5564 15.75200000 28.01400000 30.52199999 - 322 108 1 -1.1128 16.20000000 30.89499999 1.47300000 - 323 108 2 0.5564 16.62599999 29.96800000 -0.13000001 - 324 108 2 0.5564 17.16699999 29.83300001 2.92699999 - 325 109 1 -1.1128 20.27799999 3.52899999 6.04800001 - 326 109 2 0.5564 20.97699999 3.61100001 4.57500001 - 327 109 2 0.5564 21.31200000 4.51300000 7.25100000 - 328 110 1 -1.1128 23.07900000 5.77800000 10.40800000 - 329 110 2 0.5564 24.65000001 6.25900000 10.83800000 - 330 110 2 0.5564 22.34200001 7.60900000 10.17799999 - 331 111 1 -1.1128 19.58100000 2.03099999 12.10999999 - 332 111 2 0.5564 19.03900000 1.08200000 10.44000000 - 333 111 2 0.5564 21.14100001 2.99100001 11.85100001 - 334 112 1 -1.1128 22.00500001 3.22300000 23.17799999 - 335 112 2 0.5564 21.42899999 4.09000000 24.55399999 - 336 112 2 0.5564 20.65400001 1.79099999 22.71100001 - 337 113 1 -1.1128 16.63000000 6.42200000 23.79200000 - 338 113 2 0.5564 16.21900000 4.80400001 24.40600001 - 339 113 2 0.5564 17.06600001 7.12799999 25.28199999 - 340 114 1 -1.1128 21.67599999 5.56400001 28.15800000 - 341 114 2 0.5564 20.65799999 6.71700000 29.18499999 - 342 114 2 0.5564 23.41300000 5.82800000 28.99600000 - 343 115 1 -1.1128 15.25699999 5.26500000 5.62599999 - 344 115 2 0.5564 16.91400000 4.51900000 5.48999999 - 345 115 2 0.5564 15.14400000 6.15000000 6.97200000 - 346 116 1 -1.1128 20.13700000 11.08200000 10.43700000 - 347 116 2 0.5564 20.02100000 10.94700000 8.73299999 - 348 116 2 0.5564 21.02500000 12.55500000 10.85300000 - 349 117 1 -1.1128 23.08900000 14.62700000 12.43700000 - 350 117 2 0.5564 24.71600000 15.25400000 12.73600001 - 351 117 2 0.5564 23.28400000 13.22799999 13.65300000 - 352 118 1 -1.1128 24.08300000 12.64900000 22.56600000 - 353 118 2 0.5564 22.39700000 12.66300000 23.04199999 - 354 118 2 0.5564 24.90100001 13.85100001 23.56499999 - 355 119 1 -1.1128 17.86500001 7.90899999 30.03600000 - 356 119 2 0.5564 17.50900000 8.04499999 31.98200000 - 357 119 2 0.5564 18.07800000 9.58200001 29.31799999 - 358 120 1 -1.1128 18.82400000 8.48599999 0.10400000 - 359 120 2 0.5564 19.99700000 10.19100001 -0.05700000 - 360 120 2 0.5564 17.07700001 8.99800001 0.77900001 - 361 121 1 -1.1128 20.12200000 9.14300000 5.34299999 - 362 121 2 0.5564 19.37300000 8.81899999 3.82100000 - 363 121 2 0.5564 21.99800001 8.77599999 5.12799999 - 364 122 1 -1.1128 16.41300000 14.45900000 5.85499999 - 365 122 2 0.5564 15.53599999 13.00700000 5.23899999 - 366 122 2 0.5564 16.00599999 14.72500001 7.73699999 - 367 123 1 -1.1128 17.56099999 15.06600001 15.65400001 - 368 123 2 0.5564 17.57500001 13.39800000 16.05500001 - 369 123 2 0.5564 18.97800000 15.82800000 16.39999999 - 370 124 1 -1.1128 26.37400001 17.04700000 24.81700000 - 371 124 2 0.5564 27.98300000 17.09800001 25.63200001 - 372 124 2 0.5564 25.62900001 18.75099999 24.91900001 - 373 125 1 -1.1128 19.78400000 12.96000000 28.70600000 - 374 125 2 0.5564 21.66199999 13.05500001 28.87100000 - 375 125 2 0.5564 19.54500000 14.06999999 27.14300000 - 376 126 1 -1.1128 17.89099999 16.73299999 32.49900000 - 377 126 2 0.5564 18.32700000 15.24000000 31.27700001 - 378 126 2 0.5564 18.63299999 18.33500001 31.69300001 - 379 127 1 -1.1128 23.73299999 23.02399999 1.66300000 - 380 127 2 0.5564 24.80000000 24.05199999 2.77599999 - 381 127 2 0.5564 24.69300001 22.61800001 0.19800000 - 382 128 1 -1.1128 20.78900000 18.44000000 9.44299999 - 383 128 2 0.5564 20.76599999 17.25699999 7.88100000 - 384 128 2 0.5564 21.89600000 17.34500000 10.38500001 - 385 129 1 -1.1128 21.57400000 17.49299999 17.83800000 - 386 129 2 0.5564 20.59699999 18.95500001 17.21800000 - 387 129 2 0.5564 22.53800000 16.87400000 16.25100000 - 388 130 1 -1.1128 19.16800000 14.74799999 24.13099999 - 389 130 2 0.5564 19.71100001 16.39000000 23.71199999 - 390 130 2 0.5564 17.42899999 14.69500000 24.40300001 - 391 131 1 -1.1128 22.14899999 20.19800000 24.97699999 - 392 131 2 0.5564 21.63900001 20.92400000 26.48599999 - 393 131 2 0.5564 22.65600000 21.65700001 24.41099999 - 394 132 1 -1.1128 20.56499999 20.79200000 29.60000001 - 395 132 2 0.5564 22.26399999 20.40900000 30.21399999 - 396 132 2 0.5564 20.54800000 22.40800000 30.59699999 - 397 133 1 -1.1128 20.80200000 26.54699999 9.61499999 - 398 133 2 0.5564 20.09899999 27.98399999 8.33800001 - 399 133 2 0.5564 21.27700001 27.53900001 11.32499999 - 400 134 1 -1.1128 16.28300000 23.58900001 7.77900001 - 401 134 2 0.5564 16.09300000 21.97300001 6.71199999 - 402 134 2 0.5564 17.90100001 22.97100000 8.15400000 - 403 135 1 -1.1128 18.46900000 29.79799999 13.56800001 - 404 135 2 0.5564 19.71199999 31.21600000 13.50600000 - 405 135 2 0.5564 16.87200001 30.34299999 14.39600001 - 406 136 1 -1.1128 18.79000001 21.71199999 16.06000000 - 407 136 2 0.5564 19.87800000 23.09000000 16.48500001 - 408 136 2 0.5564 17.20100000 22.32600000 15.81899999 - 409 137 1 -1.1128 21.74700001 26.08400001 16.34900001 - 410 137 2 0.5564 20.78300001 27.02100000 15.29999999 - 411 137 2 0.5564 22.70499999 27.32799999 17.20600001 - 412 138 1 -1.1128 20.76899999 26.21100000 32.05000000 - 413 138 2 0.5564 21.48800000 27.40399999 33.32799999 - 414 138 2 0.5564 18.98900000 26.71000000 32.14500001 - 415 139 1 -1.1128 19.82000000 29.18100001 5.55900000 - 416 139 2 0.5564 20.99100001 29.50900000 4.10900001 - 417 139 2 0.5564 19.43100000 31.01800000 6.22099999 - 418 140 1 -1.1128 19.24000000 33.86700000 7.99300000 - 419 140 2 0.5564 19.10700000 35.03900000 6.60399999 - 420 140 2 0.5564 20.69700001 33.67100000 9.06299999 - 421 141 1 -1.1128 22.51099999 34.97600001 15.79300000 - 422 141 2 0.5564 23.71600000 36.16300001 16.60300000 - 423 141 2 0.5564 21.69900000 36.15000000 14.46700001 - 424 142 1 -1.1128 22.62199999 30.28400000 19.06900000 - 425 142 2 0.5564 22.04899999 31.35100000 17.72500001 - 426 142 2 0.5564 24.41099999 30.77299999 19.57599999 - 427 143 1 -1.1128 18.63900001 33.61100001 28.36900000 - 428 143 2 0.5564 18.22600000 32.15900001 29.10300000 - 429 143 2 0.5564 19.90600000 33.00800000 27.15800000 - 430 144 1 -1.1128 22.52000000 1.32499999 31.92600001 - 431 144 2 0.5564 22.80300000 2.66800001 30.79600000 - 432 144 2 0.5564 21.04499999 0.42499999 31.12200000 - 433 145 1 -1.1128 21.75400001 3.78900000 1.15900001 - 434 145 2 0.5564 22.08499999 2.78500000 -0.18000000 - 435 145 2 0.5564 20.85000000 5.17500000 0.61000000 - 436 146 1 -1.1128 28.45699999 5.53900001 12.13300000 - 437 146 2 0.5564 29.48900001 4.39000000 11.18200000 - 438 146 2 0.5564 29.16100000 7.13099999 12.58700000 - 439 147 1 -1.1128 22.49500000 5.96599999 17.32400001 - 440 147 2 0.5564 24.37700000 5.37900000 17.39299999 - 441 147 2 0.5564 21.90600000 5.49100000 18.85700000 - 442 148 1 -1.1128 28.12799999 3.30400000 22.28700000 - 443 148 2 0.5564 28.12300001 2.99899999 20.49100000 - 444 148 2 0.5564 26.53299999 3.35500000 22.87600001 - 445 149 1 -1.1128 28.37800001 10.45500000 27.26600000 - 446 149 2 0.5564 30.01900001 10.29200001 28.05100000 - 447 149 2 0.5564 28.63500000 10.03900000 25.46300000 - 448 150 1 -1.1128 27.03099999 8.35300001 34.80600000 - 449 150 2 0.5564 26.11600001 9.98399999 34.57100001 - 450 150 2 0.5564 28.68500000 8.95100001 34.73900000 - 451 151 1 -1.1128 24.95100001 8.15999999 4.45399999 - 452 151 2 0.5564 25.93000001 9.61600000 5.15999999 - 453 151 2 0.5564 25.94700000 7.99400001 2.72400000 - 454 152 1 -1.1128 26.93700001 12.43599999 6.86900001 - 455 152 2 0.5564 25.49200001 13.28400000 6.70799999 - 456 152 2 0.5564 27.68900000 13.33199999 8.26600000 - 457 153 1 -1.1128 23.36500000 11.21399999 16.93300001 - 458 153 2 0.5564 22.24700000 9.74399999 16.78900000 - 459 153 2 0.5564 23.26399999 12.03500000 18.53900001 - 460 154 1 -1.1128 28.32099999 8.75900000 22.15800000 - 461 154 2 0.5564 27.66199999 6.89499999 22.48200001 - 462 154 2 0.5564 26.97100000 9.71000000 21.90199999 - 463 155 1 -1.1128 27.07100000 6.10900001 29.55500000 - 464 155 2 0.5564 27.59100000 7.66300000 28.85700000 - 465 155 2 0.5564 27.30400000 6.32000001 31.26100000 - 466 156 1 -1.1128 22.47400000 11.70400001 34.63999999 - 467 156 2 0.5564 22.75200000 13.30400000 35.58400000 - 468 156 2 0.5564 22.84000001 12.09000000 33.03000001 - 469 157 1 -1.1128 21.65600000 14.97100000 5.61499999 - 470 157 2 0.5564 21.68999999 15.86000000 3.97699999 - 471 157 2 0.5564 19.96400000 14.22500000 5.77400000 - 472 158 1 -1.1128 28.53900001 21.49200001 9.82000000 - 473 158 2 0.5564 27.28800001 22.18100001 8.68800000 - 474 158 2 0.5564 28.06500000 22.42000000 11.60200000 - 475 159 1 -1.1128 28.36399999 16.01999999 11.10900001 - 476 159 2 0.5564 30.03300000 16.64900000 12.08900000 - 477 159 2 0.5564 28.45600000 17.44000000 10.08200000 - 478 160 1 -1.1128 0.05400000 13.68600001 18.10300000 - 479 160 2 0.5564 -1.71400000 12.92800000 18.84099999 - 480 160 2 0.5564 1.00800000 12.42899999 17.38300000 - 481 161 1 -1.1128 24.63600001 12.89400001 29.95700000 - 482 161 2 0.5564 25.90600000 13.91400000 31.18300000 - 483 161 2 0.5564 25.64100000 11.60900000 29.16200000 - 484 162 1 -1.1128 21.54800000 17.25000000 0.74900000 - 485 162 2 0.5564 21.84300000 19.02600000 0.90500001 - 486 162 2 0.5564 20.38500001 16.71600000 -0.69700001 - 487 163 1 -1.1128 26.09499999 27.27400001 4.52000000 - 488 163 2 0.5564 27.88900000 26.45800000 4.50500000 - 489 163 2 0.5564 25.64800000 26.96999999 6.16500000 - 490 164 1 -1.1128 23.61000000 22.51499999 8.00800000 - 491 164 2 0.5564 22.65300000 21.18700000 8.73900000 - 492 164 2 0.5564 22.28600000 24.09499999 8.44400000 - 493 165 1 -1.1128 27.35500000 18.92900000 18.18000000 - 494 165 2 0.5564 27.20000000 20.34900001 17.15500000 - 495 165 2 0.5564 25.57899999 18.32200000 18.77000000 - 496 166 1 -1.1128 26.76500001 23.63299999 14.44400000 - 497 166 2 0.5564 27.44100000 25.29800000 13.65099999 - 498 166 2 0.5564 25.08600000 24.25600001 14.74900000 - 499 167 1 -1.1128 31.47800001 20.76899999 20.98600000 - 500 167 2 0.5564 30.44000000 22.50900000 21.13499999 - 501 167 2 0.5564 30.56700000 19.65600000 20.04300000 - 502 168 1 -1.1128 24.81199999 20.41200000 32.66800001 - 503 168 2 0.5564 26.24199999 21.47800001 31.87400000 - 504 168 2 0.5564 25.78699999 19.02300001 33.15800000 - 505 169 1 -1.1128 22.10500001 29.07600000 0.92800000 - 506 169 2 0.5564 23.29599999 27.92299999 1.73900000 - 507 169 2 0.5564 22.62300000 30.99400001 0.88200000 - 508 170 1 -1.1128 29.57199999 31.25600001 8.62599999 - 509 170 2 0.5564 30.79500000 30.20299999 7.73600001 - 510 170 2 0.5564 28.27700001 31.51900000 7.25999999 - 511 171 1 -1.1128 31.81700000 34.84300000 18.28300000 - 512 171 2 0.5564 32.43800000 34.38899999 16.47400000 - 513 171 2 0.5564 32.74300001 36.42200000 18.34100000 - 514 172 1 -1.1128 27.91500001 25.60099999 19.03300000 - 515 172 2 0.5564 29.35800000 26.56099999 19.19000000 - 516 172 2 0.5564 28.14800001 24.42899999 17.53000000 - 517 173 1 -1.1128 24.54800000 24.65400001 24.02500000 - 518 173 2 0.5564 25.52800001 25.63500000 22.82400000 - 519 173 2 0.5564 25.29999999 25.20000000 25.64500000 - 520 174 1 -1.1128 28.53999999 22.92200000 30.37000000 - 521 174 2 0.5564 27.41399999 24.09600000 29.78100000 - 522 174 2 0.5564 29.67400000 23.91400000 31.87299999 - 523 175 1 -1.1128 24.96900001 33.62300000 1.01400000 - 524 175 2 0.5564 26.52100001 33.05800000 1.51799999 - 525 175 2 0.5564 24.99000000 34.32200000 -0.68299999 - 526 176 1 -1.1128 23.07500000 32.17099999 11.32400001 - 527 176 2 0.5564 23.31600000 32.77500000 13.09700000 - 528 176 2 0.5564 24.46000001 33.20299999 10.66199999 - 529 177 1 -1.1128 27.49699999 2.73600001 17.22400001 - 530 177 2 0.5564 28.39700000 3.41500000 15.71500001 - 531 177 2 0.5564 28.23400001 1.23300000 17.41200000 - 532 178 1 -1.1128 26.36900000 33.06000000 22.07700001 - 533 178 2 0.5564 26.17000001 34.74600000 22.26399999 - 534 178 2 0.5564 27.59200000 32.40399999 23.32099999 - 535 179 1 -1.1128 30.22099999 30.95000000 25.84300000 - 536 179 2 0.5564 30.30500000 29.03799999 26.20800000 - 537 179 2 0.5564 30.36300001 31.97900000 27.41399999 - 538 180 1 -1.1128 24.97300001 26.73200000 28.60700001 - 539 180 2 0.5564 25.38500001 28.36900000 29.24800000 - 540 180 2 0.5564 23.33000000 26.59699999 29.23400001 - 541 181 1 -1.1128 32.16500000 4.85700000 2.25800000 - 542 181 2 0.5564 32.41700001 6.19500001 1.15700000 - 543 181 2 0.5564 32.61499999 3.72700000 1.11200000 - 544 182 1 -1.1128 28.06699999 3.53299999 5.21699999 - 545 182 2 0.5564 26.96000000 4.44699999 4.15800000 - 546 182 2 0.5564 29.87500000 3.86300000 4.44800000 - 547 183 1 -1.1128 33.27900000 2.78200000 13.02800000 - 548 183 2 0.5564 33.70799999 3.95500001 11.81700000 - 549 183 2 0.5564 33.65600000 3.54500000 14.63100000 - 550 184 1 -1.1128 34.27799999 4.94400001 17.49200001 - 551 184 2 0.5564 33.43800000 6.56300000 17.87600001 - 552 184 2 0.5564 34.90600000 4.45200000 18.99499999 - 553 185 1 -1.1128 32.36300001 1.90800001 26.09199999 - 554 185 2 0.5564 31.94099999 1.68299999 24.26800000 - 555 185 2 0.5564 33.85000000 1.39000000 26.90400000 - 556 186 1 -1.1128 27.98200000 0.41799999 28.24100000 - 557 186 2 0.5564 27.51600000 2.08000001 28.30900000 - 558 186 2 0.5564 29.59300001 0.17600000 27.29900001 - 559 187 1 -1.1128 28.84500000 14.67200001 2.72400000 - 560 187 2 0.5564 27.96299999 13.93000001 4.13900000 - 561 187 2 0.5564 30.38599999 15.71400000 3.37900000 - 562 188 1 -1.1128 28.08300000 10.61800001 14.29800000 - 563 188 2 0.5564 28.62300000 12.15999999 13.29300000 - 564 188 2 0.5564 26.48599999 11.01500000 15.37900000 - 565 189 1 -1.1128 33.86700000 10.54500000 13.30600001 - 566 189 2 0.5564 35.16500000 9.61200000 13.81000000 - 567 189 2 0.5564 33.61499999 10.27000001 11.51300000 - 568 190 1 -1.1128 31.79000001 9.69600000 18.22300000 - 569 190 2 0.5564 30.48400000 9.33400000 19.42100001 - 570 190 2 0.5564 30.83399999 10.09600000 16.92900000 - 571 191 1 -1.1128 30.14100001 15.00599999 21.53200001 - 572 191 2 0.5564 28.56499999 15.59399999 22.09899999 - 573 191 2 0.5564 30.94200000 14.25299999 23.07700001 - 574 192 1 -1.1128 32.79799999 10.73200000 30.67999999 - 575 192 2 0.5564 34.07300001 9.52800001 30.79900000 - 576 192 2 0.5564 32.99100001 11.51200000 28.98300000 - 577 193 1 -1.1128 33.65200000 16.26500000 5.08600000 - 578 193 2 0.5564 35.39900001 16.23899999 4.72999999 - 579 193 2 0.5564 33.50300001 17.93900000 5.63100000 - 580 194 1 -1.1128 31.94700000 10.79900000 7.94300000 - 581 194 2 0.5564 29.89400001 10.54900000 7.61899999 - 582 194 2 0.5564 32.27099999 12.41399999 7.07500000 - 583 195 1 -1.1128 0.32900000 15.51600000 11.74600000 - 584 195 2 0.5564 -0.44600001 14.24900001 12.93900000 - 585 195 2 0.5564 -0.68500000 17.01800000 11.93500000 - 586 196 1 -1.1128 4.26200000 19.16500000 14.30800000 - 587 196 2 0.5564 3.57899999 17.69100000 14.91999999 - 588 196 2 0.5564 5.72299999 19.18300000 15.20400000 - 589 197 1 -1.1128 32.99499999 13.54600001 25.94800001 - 590 197 2 0.5564 32.16699999 15.06000000 26.78699999 - 591 197 2 0.5564 34.42499999 13.80000000 25.00700000 - 592 198 1 -1.1128 1.77299999 13.52400000 34.03700001 - 593 198 2 0.5564 0.22700001 14.40900000 33.44600001 - 594 198 2 0.5564 2.16699999 14.67000000 35.51099999 - 595 199 1 -1.1128 33.02900000 20.52899999 7.24700000 - 596 199 2 0.5564 34.38800000 21.41399999 8.00300000 - 597 199 2 0.5564 31.45100000 20.83100000 8.18200000 - 598 200 1 -1.1128 2.03700001 24.25000000 10.25100000 - 599 200 2 0.5564 3.74300001 25.00800000 9.87600001 - 600 200 2 0.5564 1.89400001 25.04300000 11.90300000 - 601 201 1 -1.1128 32.75300000 19.25900000 13.97600001 - 602 201 2 0.5564 32.79200000 20.88600000 13.79200000 - 603 201 2 0.5564 34.33400000 18.79900000 14.97600001 - 604 202 1 -1.1128 0.39600001 18.67300000 18.69900000 - 605 202 2 0.5564 -1.21100000 18.95000000 19.12700001 - 606 202 2 0.5564 0.46900000 16.97699999 18.43599999 - 607 203 1 -1.1128 30.85499999 18.37000000 27.95899999 - 608 203 2 0.5564 29.75900000 19.68100000 28.68999999 - 609 203 2 0.5564 32.10300000 19.47700000 26.76300000 - 610 204 1 -1.1128 27.72299999 15.99200000 33.09100001 - 611 204 2 0.5564 29.39000000 16.42300000 32.19199999 - 612 204 2 0.5564 27.80100001 15.85899999 34.80400001 - 613 205 1 -1.1128 31.06800000 27.89499999 3.34800000 - 614 205 2 0.5564 32.51700000 27.82500000 4.61000000 - 615 205 2 0.5564 31.52899999 29.45900000 2.32400001 - 616 206 1 -1.1128 35.03900000 28.00800000 6.66300000 - 617 206 2 0.5564 35.96599999 26.93399999 7.68299999 - 618 206 2 0.5564 36.05500001 28.33600000 5.33600000 - 619 207 1 -1.1128 29.35600001 28.19599999 13.02500000 - 620 207 2 0.5564 29.20999999 29.33500001 14.58900001 - 621 207 2 0.5564 28.87400000 29.62900001 11.86700000 - 622 208 1 -1.1128 32.38599999 28.43400000 18.96100000 - 623 208 2 0.5564 33.36799999 28.57400000 20.41099999 - 624 208 2 0.5564 33.41000001 27.40600001 17.94900000 - 625 209 1 -1.1128 30.89799999 25.39000000 25.79900000 - 626 209 2 0.5564 32.36900000 25.91299999 24.58000000 - 627 209 2 0.5564 31.31700001 24.07500000 27.02900000 - 628 210 1 -1.1128 32.25900000 25.61100001 33.10400000 - 629 210 2 0.5564 32.23800001 25.73600001 34.80600000 - 630 210 2 0.5564 33.91999999 25.04199999 32.77500000 - 631 211 1 -1.1128 30.29000000 32.64500000 1.34100000 - 632 211 2 0.5564 29.94900000 32.79300000 -0.43000000 - 633 211 2 0.5564 31.76199999 33.34000000 1.84700001 - 634 212 1 -1.1128 25.53599999 34.23499999 6.46900000 - 635 212 2 0.5564 25.71600000 36.05900001 6.65099999 - 636 212 2 0.5564 25.28300000 33.86599999 4.89499999 - 637 213 1 -1.1128 31.67400000 33.16100000 13.10599999 - 638 213 2 0.5564 31.79300000 34.86300000 13.28100001 - 639 213 2 0.5564 30.42499999 32.92800000 11.78300001 - 640 214 1 -1.1128 33.84400001 32.66800001 22.29599999 - 641 214 2 0.5564 32.75000000 32.23400001 23.52400000 - 642 214 2 0.5564 32.91700000 32.87500000 20.73600001 - 643 215 1 -1.1128 31.60300000 30.54200000 30.80499999 - 644 215 2 0.5564 33.45100000 30.80400001 30.46799999 - 645 215 2 0.5564 31.57500001 28.81599999 31.75600000 - 646 216 1 -1.1128 26.29500001 31.23499999 30.59900000 - 647 216 2 0.5564 27.83399999 30.51499999 30.60700001 - 648 216 2 0.5564 26.36200000 32.91999999 29.85600000 - -Bonds - - 1 1 1 2 - 2 1 1 3 - 3 1 4 5 - 4 1 4 6 - 5 1 7 8 - 6 1 7 9 - 7 1 10 11 - 8 1 10 12 - 9 1 13 14 - 10 1 13 15 - 11 1 16 17 - 12 1 16 18 - 13 1 19 20 - 14 1 19 21 - 15 1 22 23 - 16 1 22 24 - 17 1 25 26 - 18 1 25 27 - 19 1 28 29 - 20 1 28 30 - 21 1 31 32 - 22 1 31 33 - 23 1 34 35 - 24 1 34 36 - 25 1 37 38 - 26 1 37 39 - 27 1 40 41 - 28 1 40 42 - 29 1 43 44 - 30 1 43 45 - 31 1 46 47 - 32 1 46 48 - 33 1 49 50 - 34 1 49 51 - 35 1 52 53 - 36 1 52 54 - 37 1 55 56 - 38 1 55 57 - 39 1 58 59 - 40 1 58 60 - 41 1 61 62 - 42 1 61 63 - 43 1 64 65 - 44 1 64 66 - 45 1 67 68 - 46 1 67 69 - 47 1 70 71 - 48 1 70 72 - 49 1 73 74 - 50 1 73 75 - 51 1 76 77 - 52 1 76 78 - 53 1 79 80 - 54 1 79 81 - 55 1 82 83 - 56 1 82 84 - 57 1 85 86 - 58 1 85 87 - 59 1 88 89 - 60 1 88 90 - 61 1 91 92 - 62 1 91 93 - 63 1 94 95 - 64 1 94 96 - 65 1 97 98 - 66 1 97 99 - 67 1 100 101 - 68 1 100 102 - 69 1 103 104 - 70 1 103 105 - 71 1 106 107 - 72 1 106 108 - 73 1 109 110 - 74 1 109 111 - 75 1 112 113 - 76 1 112 114 - 77 1 115 116 - 78 1 115 117 - 79 1 118 119 - 80 1 118 120 - 81 1 121 122 - 82 1 121 123 - 83 1 124 125 - 84 1 124 126 - 85 1 127 128 - 86 1 127 129 - 87 1 130 131 - 88 1 130 132 - 89 1 133 134 - 90 1 133 135 - 91 1 136 137 - 92 1 136 138 - 93 1 139 140 - 94 1 139 141 - 95 1 142 143 - 96 1 142 144 - 97 1 145 146 - 98 1 145 147 - 99 1 148 149 - 100 1 148 150 - 101 1 151 152 - 102 1 151 153 - 103 1 154 155 - 104 1 154 156 - 105 1 157 158 - 106 1 157 159 - 107 1 160 161 - 108 1 160 162 - 109 1 163 164 - 110 1 163 165 - 111 1 166 167 - 112 1 166 168 - 113 1 169 170 - 114 1 169 171 - 115 1 172 173 - 116 1 172 174 - 117 1 175 176 - 118 1 175 177 - 119 1 178 179 - 120 1 178 180 - 121 1 181 182 - 122 1 181 183 - 123 1 184 185 - 124 1 184 186 - 125 1 187 188 - 126 1 187 189 - 127 1 190 191 - 128 1 190 192 - 129 1 193 194 - 130 1 193 195 - 131 1 196 197 - 132 1 196 198 - 133 1 199 200 - 134 1 199 201 - 135 1 202 203 - 136 1 202 204 - 137 1 205 206 - 138 1 205 207 - 139 1 208 209 - 140 1 208 210 - 141 1 211 212 - 142 1 211 213 - 143 1 214 215 - 144 1 214 216 - 145 1 217 218 - 146 1 217 219 - 147 1 220 221 - 148 1 220 222 - 149 1 223 224 - 150 1 223 225 - 151 1 226 227 - 152 1 226 228 - 153 1 229 230 - 154 1 229 231 - 155 1 232 233 - 156 1 232 234 - 157 1 235 236 - 158 1 235 237 - 159 1 238 239 - 160 1 238 240 - 161 1 241 242 - 162 1 241 243 - 163 1 244 245 - 164 1 244 246 - 165 1 247 248 - 166 1 247 249 - 167 1 250 251 - 168 1 250 252 - 169 1 253 254 - 170 1 253 255 - 171 1 256 257 - 172 1 256 258 - 173 1 259 260 - 174 1 259 261 - 175 1 262 263 - 176 1 262 264 - 177 1 265 266 - 178 1 265 267 - 179 1 268 269 - 180 1 268 270 - 181 1 271 272 - 182 1 271 273 - 183 1 274 275 - 184 1 274 276 - 185 1 277 278 - 186 1 277 279 - 187 1 280 281 - 188 1 280 282 - 189 1 283 284 - 190 1 283 285 - 191 1 286 287 - 192 1 286 288 - 193 1 289 290 - 194 1 289 291 - 195 1 292 293 - 196 1 292 294 - 197 1 295 296 - 198 1 295 297 - 199 1 298 299 - 200 1 298 300 - 201 1 301 302 - 202 1 301 303 - 203 1 304 305 - 204 1 304 306 - 205 1 307 308 - 206 1 307 309 - 207 1 310 311 - 208 1 310 312 - 209 1 313 314 - 210 1 313 315 - 211 1 316 317 - 212 1 316 318 - 213 1 319 320 - 214 1 319 321 - 215 1 322 323 - 216 1 322 324 - 217 1 325 326 - 218 1 325 327 - 219 1 328 329 - 220 1 328 330 - 221 1 331 332 - 222 1 331 333 - 223 1 334 335 - 224 1 334 336 - 225 1 337 338 - 226 1 337 339 - 227 1 340 341 - 228 1 340 342 - 229 1 343 344 - 230 1 343 345 - 231 1 346 347 - 232 1 346 348 - 233 1 349 350 - 234 1 349 351 - 235 1 352 353 - 236 1 352 354 - 237 1 355 356 - 238 1 355 357 - 239 1 358 359 - 240 1 358 360 - 241 1 361 362 - 242 1 361 363 - 243 1 364 365 - 244 1 364 366 - 245 1 367 368 - 246 1 367 369 - 247 1 370 371 - 248 1 370 372 - 249 1 373 374 - 250 1 373 375 - 251 1 376 377 - 252 1 376 378 - 253 1 379 380 - 254 1 379 381 - 255 1 382 383 - 256 1 382 384 - 257 1 385 386 - 258 1 385 387 - 259 1 388 389 - 260 1 388 390 - 261 1 391 392 - 262 1 391 393 - 263 1 394 395 - 264 1 394 396 - 265 1 397 398 - 266 1 397 399 - 267 1 400 401 - 268 1 400 402 - 269 1 403 404 - 270 1 403 405 - 271 1 406 407 - 272 1 406 408 - 273 1 409 410 - 274 1 409 411 - 275 1 412 413 - 276 1 412 414 - 277 1 415 416 - 278 1 415 417 - 279 1 418 419 - 280 1 418 420 - 281 1 421 422 - 282 1 421 423 - 283 1 424 425 - 284 1 424 426 - 285 1 427 428 - 286 1 427 429 - 287 1 430 431 - 288 1 430 432 - 289 1 433 434 - 290 1 433 435 - 291 1 436 437 - 292 1 436 438 - 293 1 439 440 - 294 1 439 441 - 295 1 442 443 - 296 1 442 444 - 297 1 445 446 - 298 1 445 447 - 299 1 448 449 - 300 1 448 450 - 301 1 451 452 - 302 1 451 453 - 303 1 454 455 - 304 1 454 456 - 305 1 457 458 - 306 1 457 459 - 307 1 460 461 - 308 1 460 462 - 309 1 463 464 - 310 1 463 465 - 311 1 466 467 - 312 1 466 468 - 313 1 469 470 - 314 1 469 471 - 315 1 472 473 - 316 1 472 474 - 317 1 475 476 - 318 1 475 477 - 319 1 478 479 - 320 1 478 480 - 321 1 481 482 - 322 1 481 483 - 323 1 484 485 - 324 1 484 486 - 325 1 487 488 - 326 1 487 489 - 327 1 490 491 - 328 1 490 492 - 329 1 493 494 - 330 1 493 495 - 331 1 496 497 - 332 1 496 498 - 333 1 499 500 - 334 1 499 501 - 335 1 502 503 - 336 1 502 504 - 337 1 505 506 - 338 1 505 507 - 339 1 508 509 - 340 1 508 510 - 341 1 511 512 - 342 1 511 513 - 343 1 514 515 - 344 1 514 516 - 345 1 517 518 - 346 1 517 519 - 347 1 520 521 - 348 1 520 522 - 349 1 523 524 - 350 1 523 525 - 351 1 526 527 - 352 1 526 528 - 353 1 529 530 - 354 1 529 531 - 355 1 532 533 - 356 1 532 534 - 357 1 535 536 - 358 1 535 537 - 359 1 538 539 - 360 1 538 540 - 361 1 541 542 - 362 1 541 543 - 363 1 544 545 - 364 1 544 546 - 365 1 547 548 - 366 1 547 549 - 367 1 550 551 - 368 1 550 552 - 369 1 553 554 - 370 1 553 555 - 371 1 556 557 - 372 1 556 558 - 373 1 559 560 - 374 1 559 561 - 375 1 562 563 - 376 1 562 564 - 377 1 565 566 - 378 1 565 567 - 379 1 568 569 - 380 1 568 570 - 381 1 571 572 - 382 1 571 573 - 383 1 574 575 - 384 1 574 576 - 385 1 577 578 - 386 1 577 579 - 387 1 580 581 - 388 1 580 582 - 389 1 583 584 - 390 1 583 585 - 391 1 586 587 - 392 1 586 588 - 393 1 589 590 - 394 1 589 591 - 395 1 592 593 - 396 1 592 594 - 397 1 595 596 - 398 1 595 597 - 399 1 598 599 - 400 1 598 600 - 401 1 601 602 - 402 1 601 603 - 403 1 604 605 - 404 1 604 606 - 405 1 607 608 - 406 1 607 609 - 407 1 610 611 - 408 1 610 612 - 409 1 613 614 - 410 1 613 615 - 411 1 616 617 - 412 1 616 618 - 413 1 619 620 - 414 1 619 621 - 415 1 622 623 - 416 1 622 624 - 417 1 625 626 - 418 1 625 627 - 419 1 628 629 - 420 1 628 630 - 421 1 631 632 - 422 1 631 633 - 423 1 634 635 - 424 1 634 636 - 425 1 637 638 - 426 1 637 639 - 427 1 640 641 - 428 1 640 642 - 429 1 643 644 - 430 1 643 645 - 431 1 646 647 - 432 1 646 648 - -Angles - - 1 1 2 1 3 - 2 1 5 4 6 - 3 1 8 7 9 - 4 1 11 10 12 - 5 1 14 13 15 - 6 1 17 16 18 - 7 1 20 19 21 - 8 1 23 22 24 - 9 1 26 25 27 - 10 1 29 28 30 - 11 1 32 31 33 - 12 1 35 34 36 - 13 1 38 37 39 - 14 1 41 40 42 - 15 1 44 43 45 - 16 1 47 46 48 - 17 1 50 49 51 - 18 1 53 52 54 - 19 1 56 55 57 - 20 1 59 58 60 - 21 1 62 61 63 - 22 1 65 64 66 - 23 1 68 67 69 - 24 1 71 70 72 - 25 1 74 73 75 - 26 1 77 76 78 - 27 1 80 79 81 - 28 1 83 82 84 - 29 1 86 85 87 - 30 1 89 88 90 - 31 1 92 91 93 - 32 1 95 94 96 - 33 1 98 97 99 - 34 1 101 100 102 - 35 1 104 103 105 - 36 1 107 106 108 - 37 1 110 109 111 - 38 1 113 112 114 - 39 1 116 115 117 - 40 1 119 118 120 - 41 1 122 121 123 - 42 1 125 124 126 - 43 1 128 127 129 - 44 1 131 130 132 - 45 1 134 133 135 - 46 1 137 136 138 - 47 1 140 139 141 - 48 1 143 142 144 - 49 1 146 145 147 - 50 1 149 148 150 - 51 1 152 151 153 - 52 1 155 154 156 - 53 1 158 157 159 - 54 1 161 160 162 - 55 1 164 163 165 - 56 1 167 166 168 - 57 1 170 169 171 - 58 1 173 172 174 - 59 1 176 175 177 - 60 1 179 178 180 - 61 1 182 181 183 - 62 1 185 184 186 - 63 1 188 187 189 - 64 1 191 190 192 - 65 1 194 193 195 - 66 1 197 196 198 - 67 1 200 199 201 - 68 1 203 202 204 - 69 1 206 205 207 - 70 1 209 208 210 - 71 1 212 211 213 - 72 1 215 214 216 - 73 1 218 217 219 - 74 1 221 220 222 - 75 1 224 223 225 - 76 1 227 226 228 - 77 1 230 229 231 - 78 1 233 232 234 - 79 1 236 235 237 - 80 1 239 238 240 - 81 1 242 241 243 - 82 1 245 244 246 - 83 1 248 247 249 - 84 1 251 250 252 - 85 1 254 253 255 - 86 1 257 256 258 - 87 1 260 259 261 - 88 1 263 262 264 - 89 1 266 265 267 - 90 1 269 268 270 - 91 1 272 271 273 - 92 1 275 274 276 - 93 1 278 277 279 - 94 1 281 280 282 - 95 1 284 283 285 - 96 1 287 286 288 - 97 1 290 289 291 - 98 1 293 292 294 - 99 1 296 295 297 - 100 1 299 298 300 - 101 1 302 301 303 - 102 1 305 304 306 - 103 1 308 307 309 - 104 1 311 310 312 - 105 1 314 313 315 - 106 1 317 316 318 - 107 1 320 319 321 - 108 1 323 322 324 - 109 1 326 325 327 - 110 1 329 328 330 - 111 1 332 331 333 - 112 1 335 334 336 - 113 1 338 337 339 - 114 1 341 340 342 - 115 1 344 343 345 - 116 1 347 346 348 - 117 1 350 349 351 - 118 1 353 352 354 - 119 1 356 355 357 - 120 1 359 358 360 - 121 1 362 361 363 - 122 1 365 364 366 - 123 1 368 367 369 - 124 1 371 370 372 - 125 1 374 373 375 - 126 1 377 376 378 - 127 1 380 379 381 - 128 1 383 382 384 - 129 1 386 385 387 - 130 1 389 388 390 - 131 1 392 391 393 - 132 1 395 394 396 - 133 1 398 397 399 - 134 1 401 400 402 - 135 1 404 403 405 - 136 1 407 406 408 - 137 1 410 409 411 - 138 1 413 412 414 - 139 1 416 415 417 - 140 1 419 418 420 - 141 1 422 421 423 - 142 1 425 424 426 - 143 1 428 427 429 - 144 1 431 430 432 - 145 1 434 433 435 - 146 1 437 436 438 - 147 1 440 439 441 - 148 1 443 442 444 - 149 1 446 445 447 - 150 1 449 448 450 - 151 1 452 451 453 - 152 1 455 454 456 - 153 1 458 457 459 - 154 1 461 460 462 - 155 1 464 463 465 - 156 1 467 466 468 - 157 1 470 469 471 - 158 1 473 472 474 - 159 1 476 475 477 - 160 1 479 478 480 - 161 1 482 481 483 - 162 1 485 484 486 - 163 1 488 487 489 - 164 1 491 490 492 - 165 1 494 493 495 - 166 1 497 496 498 - 167 1 500 499 501 - 168 1 503 502 504 - 169 1 506 505 507 - 170 1 509 508 510 - 171 1 512 511 513 - 172 1 515 514 516 - 173 1 518 517 519 - 174 1 521 520 522 - 175 1 524 523 525 - 176 1 527 526 528 - 177 1 530 529 531 - 178 1 533 532 534 - 179 1 536 535 537 - 180 1 539 538 540 - 181 1 542 541 543 - 182 1 545 544 546 - 183 1 548 547 549 - 184 1 551 550 552 - 185 1 554 553 555 - 186 1 557 556 558 - 187 1 560 559 561 - 188 1 563 562 564 - 189 1 566 565 567 - 190 1 569 568 570 - 191 1 572 571 573 - 192 1 575 574 576 - 193 1 578 577 579 - 194 1 581 580 582 - 195 1 584 583 585 - 196 1 587 586 588 - 197 1 590 589 591 - 198 1 593 592 594 - 199 1 596 595 597 - 200 1 599 598 600 - 201 1 602 601 603 - 202 1 605 604 606 - 203 1 608 607 609 - 204 1 611 610 612 - 205 1 614 613 615 - 206 1 617 616 618 - 207 1 620 619 621 - 208 1 623 622 624 - 209 1 626 625 627 - 210 1 629 628 630 - 211 1 632 631 633 - 212 1 635 634 636 - 213 1 638 637 639 - 214 1 641 640 642 - 215 1 644 643 645 - 216 1 647 646 648 diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/water_216.xyz b/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/committee_models/README.md b/examples/features/committee_models/README.md index a093bf464..9f0bf434f 100644 --- a/examples/features/committee_models/README.md +++ b/examples/features/committee_models/README.md @@ -1,5 +1,5 @@ Machine learning committee ================================================= -Committee: Creates a committee forcefield from a set of force providers and stores uncertainty attributes as extras. -Baseline Committee: Creates a committee forcefield using a baseline and a committee of "delta" learned models. Includes a feature to supress the delta correction smoothly if its uncertainty increases beyond a cutoff. +`committee`: Creates a committee forcefield from a set of force providers and stores uncertainty attributes as extras. +`baselined_committee`: Creates a committee forcefield using a baseline and a committee of "delta" learned models. Includes a feature to supress the delta correction smoothly if its uncertainty increases beyond a cutoff. diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/.driver_info b/examples/features/committee_models/baselined_committee_liquid_water/.driver_info similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/.driver_info rename to examples/features/committee_models/baselined_committee_liquid_water/.driver_info diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/README.md b/examples/features/committee_models/baselined_committee_liquid_water/README.md similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/README.md rename to examples/features/committee_models/baselined_committee_liquid_water/README.md diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/data_baseline.lmp b/examples/features/committee_models/baselined_committee_liquid_water/data_baseline.lmp similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/data_baseline.lmp rename to examples/features/committee_models/baselined_committee_liquid_water/data_baseline.lmp diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/data_delta.lmp b/examples/features/committee_models/baselined_committee_liquid_water/data_delta.lmp similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/data_delta.lmp rename to examples/features/committee_models/baselined_committee_liquid_water/data_delta.lmp diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_baseline.lmp b/examples/features/committee_models/baselined_committee_liquid_water/in_baseline.lmp similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_baseline.lmp rename to examples/features/committee_models/baselined_committee_liquid_water/in_baseline.lmp diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_1.lmp b/examples/features/committee_models/baselined_committee_liquid_water/in_delta_1.lmp similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_1.lmp rename to examples/features/committee_models/baselined_committee_liquid_water/in_delta_1.lmp diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_2.lmp b/examples/features/committee_models/baselined_committee_liquid_water/in_delta_2.lmp similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_2.lmp rename to examples/features/committee_models/baselined_committee_liquid_water/in_delta_2.lmp diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/input.xml b/examples/features/committee_models/baselined_committee_liquid_water/input.xml similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/input.xml rename to examples/features/committee_models/baselined_committee_liquid_water/input.xml diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/run.sh b/examples/features/committee_models/baselined_committee_liquid_water/run.sh similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/run.sh rename to examples/features/committee_models/baselined_committee_liquid_water/run.sh diff --git a/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/test_settings.dat b/examples/features/committee_models/baselined_committee_liquid_water/test_settings.dat similarity index 100% rename from examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/test_settings.dat rename to examples/features/committee_models/baselined_committee_liquid_water/test_settings.dat diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/water_216.xyz b/examples/features/committee_models/baselined_committee_liquid_water/water_216.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/cayley_pimd/water_216.xyz rename to examples/features/committee_models/baselined_committee_liquid_water/water_216.xyz diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/.driver_info b/examples/features/committee_models/committee_liquid_water/.driver_info similarity index 100% rename from examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/.driver_info rename to examples/features/committee_models/committee_liquid_water/.driver_info diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/README.md b/examples/features/committee_models/committee_liquid_water/README.md similarity index 100% rename from examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/README.md rename to examples/features/committee_models/committee_liquid_water/README.md diff --git a/examples/features/advanced_combinations/cav_md/data.lmp b/examples/features/committee_models/committee_liquid_water/data.lmp similarity index 100% rename from examples/features/advanced_combinations/cav_md/data.lmp rename to examples/features/committee_models/committee_liquid_water/data.lmp diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-1.lmp b/examples/features/committee_models/committee_liquid_water/in-1.lmp similarity index 100% rename from examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-1.lmp rename to examples/features/committee_models/committee_liquid_water/in-1.lmp diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-2.lmp b/examples/features/committee_models/committee_liquid_water/in-2.lmp similarity index 100% rename from examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-2.lmp rename to examples/features/committee_models/committee_liquid_water/in-2.lmp diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-3.lmp b/examples/features/committee_models/committee_liquid_water/in-3.lmp similarity index 100% rename from examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/in-3.lmp rename to examples/features/committee_models/committee_liquid_water/in-3.lmp diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/input.xml b/examples/features/committee_models/committee_liquid_water/input.xml similarity index 100% rename from examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/input.xml rename to examples/features/committee_models/committee_liquid_water/input.xml diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/run.sh b/examples/features/committee_models/committee_liquid_water/run.sh similarity index 100% rename from examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/run.sh rename to examples/features/committee_models/committee_liquid_water/run.sh diff --git a/examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/test_settings.dat b/examples/features/committee_models/committee_liquid_water/test_settings.dat similarity index 100% rename from examples/features/committee_models/COMMITTEE/lammps_h2o_liquid_water/test_settings.dat rename to examples/features/committee_models/committee_liquid_water/test_settings.dat diff --git a/examples/features/path_integral_molecular_dynamics/piglet/water_216.xyz b/examples/features/committee_models/committee_liquid_water/water_216.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/piglet/water_216.xyz rename to examples/features/committee_models/committee_liquid_water/water_216.xyz diff --git a/examples/features/geometry_optimization/BFGS/lammps_NaCl/data.lmp b/examples/features/geometry_optimization/BFGS/lammps_NaCl/data.lmp deleted file mode 100644 index 6b0fcde3d..000000000 --- a/examples/features/geometry_optimization/BFGS/lammps_NaCl/data.lmp +++ /dev/null @@ -1,13 +0,0 @@ -/home/riccardo/MyCodes/ase/example_lammps/data_lammps000001axuDfQ (written by ASE) - -2 atoms -2 atom types -0.0 1.0000000000 xlo xhi -0.0 2.0000000000 ylo yhi -0.0 3.0000000000 zlo zhi - - -Atoms - - 1 2 0E-10 0E-10 0E-10 - 2 1 0E-10 0E-10 2.3608000000 diff --git a/examples/features/geometry_optimization/BFGS/lammps_NaCl/in.lmp b/examples/features/geometry_optimization/BFGS/lammps_NaCl/in.lmp deleted file mode 100644 index 720e71348..000000000 --- a/examples/features/geometry_optimization/BFGS/lammps_NaCl/in.lmp +++ /dev/null @@ -1,21 +0,0 @@ -# (written by ASE) - -units metal -boundary p p p -atom_modify sort 0 0.0 - -read_data data.lmp - -### interactions -pair_style lj/cut 2.5 -pair_coeff * * 1 1 -mass * 1.0 - -### run -fix 1 all ipi NaCl-cellopt 1234 unix - -thermo_style custom step temp press cpu pxx pyy pzz pxy pxz pyz ke pe etotal vol lx ly lz atoms -thermo_modify flush yes -thermo 1 -run 1999999999 -#log /dev/stdout diff --git a/examples/features/geometry_optimization/BFGS/lammps_NaCl/init.xyz b/examples/features/geometry_optimization/BFGS/lammps_NaCl/init.xyz deleted file mode 100644 index 70c166b9a..000000000 --- a/examples/features/geometry_optimization/BFGS/lammps_NaCl/init.xyz +++ /dev/null @@ -1,4 +0,0 @@ -2 -CELL(GENH): 3.988082245892128 0.0 0.0 1.9940411229460635 3.453780537324281 0.0 1.9940411229460635 1.1512601791080936 3.256255518229489 positions{angstrom} cell{angstrom} -Na 0 0 0 -Cl 2.1104 1.21844 0.861568 diff --git a/examples/features/geometry_optimization/BFGS/lammps_NaCl/input.xml b/examples/features/geometry_optimization/BFGS/lammps_NaCl/input.xml deleted file mode 100644 index 9ca8aaae0..000000000 --- a/examples/features/geometry_optimization/BFGS/lammps_NaCl/input.xml +++ /dev/null @@ -1,31 +0,0 @@ - - - [ step, potential{electronvolt}] - positions{angstrom} - - 1000 - -
NaCl-cellopt
- 1e-4 - - - - init.xyz - - - - - - - - 1e-8 - 1e-7 - 1e-7 - - - 100.0 - - - - - diff --git a/examples/features/geometry_optimization/BFGS/pswater/run.sh b/examples/features/geometry_optimization/BFGS/pswater/run.sh deleted file mode 100644 index a2cd30c40..000000000 --- a/examples/features/geometry_optimization/BFGS/pswater/run.sh +++ /dev/null @@ -1 +0,0 @@ -complete me diff --git a/examples/features/geometry_optimization/BFGS/pswater/init.xyz b/examples/features/geometry_optimization/BFGS_pswater/init.xyz similarity index 100% rename from examples/features/geometry_optimization/BFGS/pswater/init.xyz rename to examples/features/geometry_optimization/BFGS_pswater/init.xyz diff --git a/examples/features/geometry_optimization/BFGS/pswater/input.xml b/examples/features/geometry_optimization/BFGS_pswater/input.xml similarity index 100% rename from examples/features/geometry_optimization/BFGS/pswater/input.xml rename to examples/features/geometry_optimization/BFGS_pswater/input.xml diff --git a/examples/features/geometry_optimization/BFGS_pswater/run.sh b/examples/features/geometry_optimization/BFGS_pswater/run.sh new file mode 100644 index 000000000..4faebb95c --- /dev/null +++ b/examples/features/geometry_optimization/BFGS_pswater/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +driver="i-pi-driver -m pswater -u -a localhost" +sleep_time=4 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing driver" +sleep ${sleep_time} + +${driver} > /dev/null & +echo "# Driver is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/geometry_optimization/LBFGS/lammps_paracetamol/data.lmp b/examples/features/geometry_optimization/LBFGS_paracetamol/data.lmp similarity index 100% rename from examples/features/geometry_optimization/LBFGS/lammps_paracetamol/data.lmp rename to examples/features/geometry_optimization/LBFGS_paracetamol/data.lmp diff --git a/examples/features/geometry_optimization/LBFGS/lammps_paracetamol/in.lmp b/examples/features/geometry_optimization/LBFGS_paracetamol/in.lmp similarity index 100% rename from examples/features/geometry_optimization/LBFGS/lammps_paracetamol/in.lmp rename to examples/features/geometry_optimization/LBFGS_paracetamol/in.lmp diff --git a/examples/features/geometry_optimization/LBFGS/lammps_paracetamol/init.xyz b/examples/features/geometry_optimization/LBFGS_paracetamol/init.xyz similarity index 100% rename from examples/features/geometry_optimization/LBFGS/lammps_paracetamol/init.xyz rename to examples/features/geometry_optimization/LBFGS_paracetamol/init.xyz diff --git a/examples/features/geometry_optimization/LBFGS/lammps_paracetamol/input.xml b/examples/features/geometry_optimization/LBFGS_paracetamol/input.xml similarity index 100% rename from examples/features/geometry_optimization/LBFGS/lammps_paracetamol/input.xml rename to examples/features/geometry_optimization/LBFGS_paracetamol/input.xml diff --git a/examples/features/geometry_optimization/BFGS/lammps_NaCl/run.sh b/examples/features/geometry_optimization/LBFGS_paracetamol/run.sh similarity index 100% rename from examples/features/geometry_optimization/BFGS/lammps_NaCl/run.sh rename to examples/features/geometry_optimization/LBFGS_paracetamol/run.sh diff --git a/examples/features/geometry_optimization/README.md b/examples/features/geometry_optimization/README.md index ef33335fe..4e52c23b5 100644 --- a/examples/features/geometry_optimization/README.md +++ b/examples/features/geometry_optimization/README.md @@ -1,6 +1,7 @@ Geometry optimization optimization ================================================= -BFGS: BFGS optimization -LBFGS: LBFGS optimization -SD: Steepest-Descent optimization +`BFGS`: BFGS optimization +`LBFGS`: LBFGS optimization +`SD`: Steepest-Descent optimization +`nudged_elastic_band`: NEB optimization diff --git a/examples/features/geometry_optimization/SD/lammps_h2o_molecule/in.lmp b/examples/features/geometry_optimization/SD/lammps_h2o_molecule/in.lmp deleted file mode 100644 index c91112a80..000000000 --- a/examples/features/geometry_optimization/SD/lammps_h2o_molecule/in.lmp +++ /dev/null @@ -1,32 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.000001 - -read_data data.lmp -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi h2o-geop 32346 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/examples/features/geometry_optimization/SD/lammps_h2o_molecule/init.xyz b/examples/features/geometry_optimization/SD_pswater/init.xyz similarity index 100% rename from examples/features/geometry_optimization/SD/lammps_h2o_molecule/init.xyz rename to examples/features/geometry_optimization/SD_pswater/init.xyz diff --git a/examples/features/geometry_optimization/SD/lammps_h2o_molecule/input.xml b/examples/features/geometry_optimization/SD_pswater/input.xml similarity index 88% rename from examples/features/geometry_optimization/SD/lammps_h2o_molecule/input.xml rename to examples/features/geometry_optimization/SD_pswater/input.xml index dbe4b9961..bd03d3583 100644 --- a/examples/features/geometry_optimization/SD/lammps_h2o_molecule/input.xml +++ b/examples/features/geometry_optimization/SD_pswater/input.xml @@ -7,7 +7,7 @@ 32342 - +
h2o-geop
@@ -15,7 +15,7 @@ init.xyz - + diff --git a/examples/features/geometry_optimization/SD_pswater/run.sh b/examples/features/geometry_optimization/SD_pswater/run.sh new file mode 100644 index 000000000..c3c631499 --- /dev/null +++ b/examples/features/geometry_optimization/SD_pswater/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +driver="i-pi-driver -m pswater -u -a h2o-geop" +sleep_time=4 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing driver" +sleep ${sleep_time} + +${driver} > /dev/null & +echo "# Driver is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/geometry_optimization/nudged_elastic_band/README.md b/examples/features/geometry_optimization/nudged_elastic_band_zundel/README.md similarity index 100% rename from examples/features/geometry_optimization/nudged_elastic_band/README.md rename to examples/features/geometry_optimization/nudged_elastic_band_zundel/README.md diff --git a/examples/features/geometry_optimization/nudged_elastic_band/h5o2.dms4B.coeff.com.dat b/examples/features/geometry_optimization/nudged_elastic_band_zundel/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/features/geometry_optimization/nudged_elastic_band/h5o2.dms4B.coeff.com.dat rename to examples/features/geometry_optimization/nudged_elastic_band_zundel/h5o2.dms4B.coeff.com.dat diff --git a/examples/features/geometry_optimization/nudged_elastic_band/h5o2.pes4B.coeff.dat b/examples/features/geometry_optimization/nudged_elastic_band_zundel/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/features/geometry_optimization/nudged_elastic_band/h5o2.pes4B.coeff.dat rename to examples/features/geometry_optimization/nudged_elastic_band_zundel/h5o2.pes4B.coeff.dat diff --git a/examples/features/geometry_optimization/nudged_elastic_band/init.xyz b/examples/features/geometry_optimization/nudged_elastic_band_zundel/init.xyz similarity index 100% rename from examples/features/geometry_optimization/nudged_elastic_band/init.xyz rename to examples/features/geometry_optimization/nudged_elastic_band_zundel/init.xyz diff --git a/examples/features/geometry_optimization/nudged_elastic_band/input.xml b/examples/features/geometry_optimization/nudged_elastic_band_zundel/input.xml similarity index 100% rename from examples/features/geometry_optimization/nudged_elastic_band/input.xml rename to examples/features/geometry_optimization/nudged_elastic_band_zundel/input.xml diff --git a/examples/features/geometry_optimization/nudged_elastic_band/plot-bells.plt b/examples/features/geometry_optimization/nudged_elastic_band_zundel/plot-bells.plt similarity index 100% rename from examples/features/geometry_optimization/nudged_elastic_band/plot-bells.plt rename to examples/features/geometry_optimization/nudged_elastic_band_zundel/plot-bells.plt diff --git a/examples/features/geometry_optimization/nudged_elastic_band/plot-converg.plt b/examples/features/geometry_optimization/nudged_elastic_band_zundel/plot-converg.plt similarity index 100% rename from examples/features/geometry_optimization/nudged_elastic_band/plot-converg.plt rename to examples/features/geometry_optimization/nudged_elastic_band_zundel/plot-converg.plt diff --git a/examples/features/metadynamics/pimd_metadynamics/h5o2+.xyz b/examples/features/metadynamics/pimd_metadynamics_zundel/h5o2+.xyz similarity index 100% rename from examples/features/metadynamics/pimd_metadynamics/h5o2+.xyz rename to examples/features/metadynamics/pimd_metadynamics_zundel/h5o2+.xyz diff --git a/examples/features/metadynamics/pimd_metadynamics/h5o2.dms4B.coeff.com.dat b/examples/features/metadynamics/pimd_metadynamics_zundel/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/features/metadynamics/pimd_metadynamics/h5o2.dms4B.coeff.com.dat rename to examples/features/metadynamics/pimd_metadynamics_zundel/h5o2.dms4B.coeff.com.dat diff --git a/examples/features/metadynamics/pimd_metadynamics/h5o2.pes4B.coeff.dat b/examples/features/metadynamics/pimd_metadynamics_zundel/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/features/metadynamics/pimd_metadynamics/h5o2.pes4B.coeff.dat rename to examples/features/metadynamics/pimd_metadynamics_zundel/h5o2.pes4B.coeff.dat diff --git a/examples/features/metadynamics/pimd_metadynamics/input.xml b/examples/features/metadynamics/pimd_metadynamics_zundel/input.xml similarity index 100% rename from examples/features/metadynamics/pimd_metadynamics/input.xml rename to examples/features/metadynamics/pimd_metadynamics_zundel/input.xml diff --git a/examples/features/metadynamics/pimd_metadynamics/plumed/plumed.dat b/examples/features/metadynamics/pimd_metadynamics_zundel/plumed/plumed.dat similarity index 100% rename from examples/features/metadynamics/pimd_metadynamics/plumed/plumed.dat rename to examples/features/metadynamics/pimd_metadynamics_zundel/plumed/plumed.dat diff --git a/examples/features/metadynamics/remd_metadynamics/h5o2+.xyz b/examples/features/metadynamics/remd_metadynamics_zundel/h5o2+.xyz similarity index 100% rename from examples/features/metadynamics/remd_metadynamics/h5o2+.xyz rename to examples/features/metadynamics/remd_metadynamics_zundel/h5o2+.xyz diff --git a/examples/features/metadynamics/remd_metadynamics/h5o2.dms4B.coeff.com.dat b/examples/features/metadynamics/remd_metadynamics_zundel/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/features/metadynamics/remd_metadynamics/h5o2.dms4B.coeff.com.dat rename to examples/features/metadynamics/remd_metadynamics_zundel/h5o2.dms4B.coeff.com.dat diff --git a/examples/features/metadynamics/remd_metadynamics/h5o2.pes4B.coeff.dat b/examples/features/metadynamics/remd_metadynamics_zundel/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/features/metadynamics/remd_metadynamics/h5o2.pes4B.coeff.dat rename to examples/features/metadynamics/remd_metadynamics_zundel/h5o2.pes4B.coeff.dat diff --git a/examples/features/metadynamics/remd_metadynamics/input.xml b/examples/features/metadynamics/remd_metadynamics_zundel/input.xml similarity index 100% rename from examples/features/metadynamics/remd_metadynamics/input.xml rename to examples/features/metadynamics/remd_metadynamics_zundel/input.xml diff --git a/examples/features/metadynamics/remd_metadynamics/plumed-200K/plumed.dat b/examples/features/metadynamics/remd_metadynamics_zundel/plumed_200K/plumed.dat similarity index 100% rename from examples/features/metadynamics/remd_metadynamics/plumed-200K/plumed.dat rename to examples/features/metadynamics/remd_metadynamics_zundel/plumed_200K/plumed.dat diff --git a/examples/features/metadynamics/remd_metadynamics/plumed-250K/plumed.dat b/examples/features/metadynamics/remd_metadynamics_zundel/plumed_250K/plumed.dat similarity index 100% rename from examples/features/metadynamics/remd_metadynamics/plumed-250K/plumed.dat rename to examples/features/metadynamics/remd_metadynamics_zundel/plumed_250K/plumed.dat diff --git a/examples/features/metadynamics/remd_metadynamics/plumed-320K/plumed.dat b/examples/features/metadynamics/remd_metadynamics_zundel/plumed_320K/plumed.dat similarity index 100% rename from examples/features/metadynamics/remd_metadynamics/plumed-320K/plumed.dat rename to examples/features/metadynamics/remd_metadynamics_zundel/plumed_320K/plumed.dat diff --git a/examples/features/metadynamics/wte_metadynamics/h5o2+.xyz b/examples/features/metadynamics/wte_metadynamics_zundel/h5o2+.xyz similarity index 100% rename from examples/features/metadynamics/wte_metadynamics/h5o2+.xyz rename to examples/features/metadynamics/wte_metadynamics_zundel/h5o2+.xyz diff --git a/examples/features/metadynamics/wte_metadynamics/h5o2.dms4B.coeff.com.dat b/examples/features/metadynamics/wte_metadynamics_zundel/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/features/metadynamics/wte_metadynamics/h5o2.dms4B.coeff.com.dat rename to examples/features/metadynamics/wte_metadynamics_zundel/h5o2.dms4B.coeff.com.dat diff --git a/examples/features/metadynamics/wte_metadynamics/h5o2.pes4B.coeff.dat b/examples/features/metadynamics/wte_metadynamics_zundel/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/features/metadynamics/wte_metadynamics/h5o2.pes4B.coeff.dat rename to examples/features/metadynamics/wte_metadynamics_zundel/h5o2.pes4B.coeff.dat diff --git a/examples/features/metadynamics/wte_metadynamics/input.xml b/examples/features/metadynamics/wte_metadynamics_zundel/input.xml similarity index 100% rename from examples/features/metadynamics/wte_metadynamics/input.xml rename to examples/features/metadynamics/wte_metadynamics_zundel/input.xml diff --git a/examples/features/metadynamics/wte_metadynamics/plumed/plumed.dat b/examples/features/metadynamics/wte_metadynamics_zundel/plumed/plumed.dat similarity index 100% rename from examples/features/metadynamics/wte_metadynamics/plumed/plumed.dat rename to examples/features/metadynamics/wte_metadynamics_zundel/plumed/plumed.dat diff --git a/examples/features/open_paths/multi_path/init.chk b/examples/features/open_paths/multi_path_liquid_water/init.chk similarity index 100% rename from examples/features/open_paths/multi_path/init.chk rename to examples/features/open_paths/multi_path_liquid_water/init.chk diff --git a/examples/features/open_paths/multi_path/input.xml b/examples/features/open_paths/multi_path_liquid_water/input.xml similarity index 100% rename from examples/features/open_paths/multi_path/input.xml rename to examples/features/open_paths/multi_path_liquid_water/input.xml diff --git a/examples/features/open_paths/one_path/run.sh b/examples/features/open_paths/multi_path_liquid_water/run.sh similarity index 100% rename from examples/features/open_paths/one_path/run.sh rename to examples/features/open_paths/multi_path_liquid_water/run.sh diff --git a/examples/features/open_paths/one_path/init.chk b/examples/features/open_paths/one_path_liquid_water/init.chk similarity index 100% rename from examples/features/open_paths/one_path/init.chk rename to examples/features/open_paths/one_path_liquid_water/init.chk diff --git a/examples/features/open_paths/one_path/input.xml b/examples/features/open_paths/one_path_liquid_water/input.xml similarity index 100% rename from examples/features/open_paths/one_path/input.xml rename to examples/features/open_paths/one_path_liquid_water/input.xml diff --git a/examples/features/open_paths/multi_path/run.sh b/examples/features/open_paths/one_path_liquid_water/run.sh similarity index 100% rename from examples/features/open_paths/multi_path/run.sh rename to examples/features/open_paths/one_path_liquid_water/run.sh diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/input.xml b/examples/features/path_integral_molecular_dynamics/cayley_pimd_liquid_water/input.xml similarity index 100% rename from examples/features/path_integral_molecular_dynamics/cayley_pimd/input.xml rename to examples/features/path_integral_molecular_dynamics/cayley_pimd_liquid_water/input.xml diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/run.sh b/examples/features/path_integral_molecular_dynamics/cayley_pimd_liquid_water/run.sh similarity index 100% rename from examples/features/path_integral_molecular_dynamics/cayley_pimd/run.sh rename to examples/features/path_integral_molecular_dynamics/cayley_pimd_liquid_water/run.sh diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd_liquid_water/water_216.xyz b/examples/features/path_integral_molecular_dynamics/cayley_pimd_liquid_water/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/cayley_pimd_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/piglet/input.xml b/examples/features/path_integral_molecular_dynamics/piglet_liquid_water/input.xml similarity index 100% rename from examples/features/path_integral_molecular_dynamics/piglet/input.xml rename to examples/features/path_integral_molecular_dynamics/piglet_liquid_water/input.xml diff --git a/examples/features/path_integral_molecular_dynamics/piglet/run.sh b/examples/features/path_integral_molecular_dynamics/piglet_liquid_water/run.sh similarity index 100% rename from examples/features/path_integral_molecular_dynamics/piglet/run.sh rename to examples/features/path_integral_molecular_dynamics/piglet_liquid_water/run.sh diff --git a/examples/features/path_integral_molecular_dynamics/piglet_liquid_water/water_216.xyz b/examples/features/path_integral_molecular_dynamics/piglet_liquid_water/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/piglet_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/water_216.xyz b/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/data_long.lmp b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/data_long.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/data_long.lmp rename to examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/data_long.lmp diff --git a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/data_short.lmp b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/data_short.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/data_short.lmp rename to examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/data_short.lmp diff --git a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/in_long.lmp b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/in_long.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/in_long.lmp rename to examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/in_long.lmp diff --git a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/in_short.lmp b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/in_short.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/in_short.lmp rename to examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/in_short.lmp diff --git a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/input.xml b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/input.xml similarity index 89% rename from examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/input.xml rename to examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/input.xml index dfae83558..c93dd94ea 100644 --- a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/input.xml +++ b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/input.xml @@ -8,10 +8,10 @@ 31415 - +
h2o-pimd+mts.4_short
 - +
h2o-pimd+mts.4_long
 @@ -25,10 +25,10 @@ Note that if the outer loop contains a *correction* to the inner loop the weights should be [-1,1] (fast force) and [1,0] (slow force) --> - + [0,1] - + [1,0] diff --git a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/run.sh b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/run.sh similarity index 100% rename from examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/run.sh rename to examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/run.sh diff --git a/examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/test_settings.dat b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/test_settings.dat similarity index 100% rename from examples/features/path_integral_molecular_dynamics/pimd+mts/lammps_h2o_bulk_liquid/test_settings.dat rename to examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/test_settings.dat diff --git a/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/water_216.xyz b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/pimd+mts_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/remd/0_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/0_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/0_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/0_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/10_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/10_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/10_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/10_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/11_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/11_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/11_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/11_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/12_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/12_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/12_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/12_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/13_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/13_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/13_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/13_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/14_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/14_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/14_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/14_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/15_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/15_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/15_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/15_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/16_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/16_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/16_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/16_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/17_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/17_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/17_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/17_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/18_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/18_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/18_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/18_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/19_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/19_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/19_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/19_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/1_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/1_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/1_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/1_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/2_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/2_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/2_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/2_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/3_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/3_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/3_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/3_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/4_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/4_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/4_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/4_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/5_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/5_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/5_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/5_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/6_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/6_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/6_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/6_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/7_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/7_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/7_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/7_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/8_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/8_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/8_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/8_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/9_init.xyz b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/9_init.xyz similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/9_init.xyz rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/9_init.xyz diff --git a/examples/features/path_integral_molecular_dynamics/remd/input.xml b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/input.xml similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/input.xml rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/input.xml diff --git a/examples/features/path_integral_molecular_dynamics/remd/run.sh b/examples/features/path_integral_molecular_dynamics/remd_liquid_water/run.sh similarity index 100% rename from examples/features/path_integral_molecular_dynamics/remd/run.sh rename to examples/features/path_integral_molecular_dynamics/remd_liquid_water/run.sh diff --git a/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/water_216.xyz b/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/data_long.lmp b/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/data_long.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/data_long.lmp rename to examples/features/path_integral_molecular_dynamics/rpc_liquid_water/data_long.lmp diff --git a/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/data_short.lmp b/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/data_short.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/data_short.lmp rename to examples/features/path_integral_molecular_dynamics/rpc_liquid_water/data_short.lmp diff --git a/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/in_long.lmp b/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/in_long.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/in_long.lmp rename to examples/features/path_integral_molecular_dynamics/rpc_liquid_water/in_long.lmp diff --git a/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/in_short.lmp b/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/in_short.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/in_short.lmp rename to examples/features/path_integral_molecular_dynamics/rpc_liquid_water/in_short.lmp diff --git a/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/input.xml b/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/input.xml similarity index 100% rename from examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/input.xml rename to examples/features/path_integral_molecular_dynamics/rpc_liquid_water/input.xml diff --git a/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/run.sh b/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/run.sh similarity index 100% rename from examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/run.sh rename to examples/features/path_integral_molecular_dynamics/rpc_liquid_water/run.sh diff --git a/examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/test_settings.dat b/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/test_settings.dat similarity index 100% rename from examples/features/path_integral_molecular_dynamics/rpc/lammps_h2o_bulk_liquid/test_settings.dat rename to examples/features/path_integral_molecular_dynamics/rpc_liquid_water/test_settings.dat diff --git a/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/water_216.xyz b/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/rpc_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/data.lmp b/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/data.lmp deleted file mode 100644 index 13c75e993..000000000 --- a/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/data.lmp +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 7 3 1 -1.1128 5.59100000 1.96299999 13.47700000 - 8 3 2 0.5564 7.26500000 1.86400000 13.85100001 - 9 3 2 0.5564 5.00899999 3.55500000 13.91599999 - 10 4 1 -1.1128 1.06000000 2.06100000 21.71800001 - 11 4 2 0.5564 0.75700000 0.26100000 21.82000000 - 12 4 2 0.5564 0.21300001 3.01299999 23.04700000 - 13 5 1 -1.1128 1.20000000 1.33700000 29.00599999 - 14 5 2 0.5564 0.81800000 1.88399999 30.73200000 - 15 5 2 0.5564 2.88300001 1.82500000 29.01100000 - 16 6 1 -1.1128 1.33100001 1.38599999 34.30600001 - 17 6 2 0.5564 2.39200001 2.89799999 34.84600000 - 18 6 2 0.5564 0.81400000 0.53200001 35.83600000 - 19 7 1 -1.1128 31.45100000 10.20100000 0.72599999 - 20 7 2 0.5564 32.28199999 10.87699999 -0.75000000 - 21 7 2 0.5564 30.91999999 11.59399999 1.67700000 - 22 8 1 -1.1128 0.83600000 10.80800001 4.29800000 - 23 8 2 0.5564 0.30500000 10.64300001 2.79300000 - 24 8 2 0.5564 -0.35600001 10.33400000 5.52400000 - 25 9 1 -1.1128 34.38100001 5.97900000 9.19400000 - 26 9 2 0.5564 33.61600000 7.67300000 8.85700000 - 27 9 2 0.5564 35.11500000 5.25999999 7.61800001 - 28 10 1 -1.1128 33.21200000 6.48000000 24.27799999 - 29 10 2 0.5564 31.62400000 6.90800001 23.52100001 - 30 10 2 0.5564 32.54400000 4.99000000 24.98200000 - 31 11 1 -1.1128 1.99200000 9.00199999 26.86300000 - 32 11 2 0.5564 1.85600000 10.17500000 25.57899999 - 33 11 2 0.5564 0.51900000 8.09899999 26.38599999 - 34 12 1 -1.1128 2.05400000 8.66000000 32.51499999 - 35 12 2 0.5564 2.16699999 8.72700000 30.49400000 - 36 12 2 0.5564 2.37400001 10.51300000 33.03799999 - 37 13 1 -1.1128 3.40200000 16.63900001 3.00800000 - 38 13 2 0.5564 4.12700001 15.87200001 4.44600001 - 39 13 2 0.5564 2.90500001 18.33899999 3.15999999 - 40 14 1 -1.1128 4.22200000 15.44400000 8.07200000 - 41 14 2 0.5564 5.21100000 16.75600000 8.29900001 - 42 14 2 0.5564 2.56000000 15.49200001 8.86000000 - 43 15 1 -1.1128 2.83100000 9.24599999 16.48800000 - 44 15 2 0.5564 2.86900001 8.02300001 18.05000000 - 45 15 2 0.5564 3.96000000 8.46700001 15.15400000 - 46 16 1 -1.1128 5.56300000 6.00300000 20.90700000 - 47 16 2 0.5564 4.65300000 4.63800000 21.48000000 - 48 16 2 0.5564 6.40500000 6.20800000 22.52899999 - 49 17 1 -1.1128 2.08700001 13.37000000 22.91299999 - 50 17 2 0.5564 2.83200000 14.80400001 23.42200000 - 51 17 2 0.5564 1.43400000 13.50900000 21.19599999 - 52 18 1 -1.1128 3.36900000 17.88600000 25.10900001 - 53 18 2 0.5564 3.65500000 17.20000000 26.76599999 - 54 18 2 0.5564 4.77200001 18.97699999 24.49999999 - 55 19 1 -1.1128 34.76400000 20.80300000 0.94800001 - 56 19 2 0.5564 35.20999999 21.26700001 2.81599999 - 57 19 2 0.5564 35.96200001 21.72599999 0.13099999 - 58 20 1 -1.1128 2.83600000 24.17799999 15.22900000 - 59 20 2 0.5564 2.79500000 22.34599999 14.87600001 - 60 20 2 0.5564 2.41399999 24.11500000 17.13000001 - 61 21 1 -1.1128 33.00000000 24.48100000 15.23000000 - 62 21 2 0.5564 34.63999999 24.80400001 15.01299999 - 63 21 2 0.5564 32.40100000 25.76400000 14.29500001 - 64 22 1 -1.1128 0.40399999 26.77900001 23.39999999 - 65 22 2 0.5564 1.35300001 27.24800000 24.98700001 - 66 22 2 0.5564 1.54600001 28.05000000 22.31700001 - 67 23 1 -1.1128 34.22200000 21.38000000 25.41799999 - 68 23 2 0.5564 35.66899999 20.15100000 25.31700001 - 69 23 2 0.5564 32.96000000 21.18000000 23.99200000 - 70 24 1 -1.1128 33.25900000 17.43800000 32.48000000 - 71 24 2 0.5564 33.31399999 18.78200000 33.88300001 - 72 24 2 0.5564 32.74300001 18.18100001 30.87100000 - 73 25 1 -1.1128 4.46300000 21.97900000 3.93600000 - 74 25 2 0.5564 5.85600000 23.08400001 3.39999999 - 75 25 2 0.5564 3.98600000 22.18000000 5.60200000 - 76 26 1 -1.1128 6.25800000 25.85100001 8.52000000 - 77 26 2 0.5564 5.76700000 27.69300001 8.47600000 - 78 26 2 0.5564 7.20200001 25.50600000 10.18600000 - 79 27 1 -1.1128 0.60099999 29.73699999 12.74700001 - 80 27 2 0.5564 -0.68500000 30.84200000 12.34999999 - 81 27 2 0.5564 1.33600000 30.71600000 14.03099999 - 82 28 1 -1.1128 7.56300000 28.19100001 24.33300000 - 83 28 2 0.5564 9.20100000 28.82800000 24.68400000 - 84 28 2 0.5564 7.38100001 27.62100000 22.79900000 - 85 29 1 -1.1128 3.65300000 27.10900001 27.77200001 - 86 29 2 0.5564 5.12600000 27.01500000 26.77200001 - 87 29 2 0.5564 3.03099999 28.75600000 27.69800000 - 88 30 1 -1.1128 2.59600001 23.99100001 32.47600000 - 89 30 2 0.5564 2.87900000 24.79099999 30.85899999 - 90 30 2 0.5564 4.00300000 22.91299999 32.70099999 - 91 31 1 -1.1128 3.08300000 31.31700001 3.64399999 - 92 31 2 0.5564 4.13300000 30.58900001 2.53900001 - 93 31 2 0.5564 4.21800000 32.17300001 5.03700001 - 94 32 1 -1.1128 4.66100001 30.55500000 9.36799999 - 95 32 2 0.5564 3.18400001 29.84300000 10.13200000 - 96 32 2 0.5564 4.35800000 32.44800000 9.12600000 - 97 33 1 -1.1128 3.46499999 32.53700000 15.77800000 - 98 33 2 0.5564 5.07200000 31.81899999 15.90300000 - 99 33 2 0.5564 4.05500001 34.25699999 15.28400000 - 100 34 1 -1.1128 4.21500000 29.15299999 20.31700001 - 101 34 2 0.5564 3.65799999 30.17600000 18.84200000 - 102 34 2 0.5564 4.95899999 30.29100000 21.44900001 - 103 35 1 -1.1128 1.12600000 31.33300000 28.76800001 - 104 35 2 0.5564 2.39500000 31.12399999 29.92500000 - 105 35 2 0.5564 0.76800001 33.09199999 28.89799999 - 106 36 1 -1.1128 4.88100000 32.61600000 32.30200000 - 107 36 2 0.5564 6.58800000 32.91100000 31.72500001 - 108 36 2 0.5564 4.48599999 34.03700001 33.24900001 - 109 37 1 -1.1128 8.96200001 5.55600000 0.15100000 - 110 37 2 0.5564 9.65200000 6.99100001 0.85899999 - 111 37 2 0.5564 9.17300001 4.47700000 1.64500000 - 112 38 1 -1.1128 1.83300001 3.51799999 5.67900001 - 113 38 2 0.5564 2.88900000 2.73100000 6.78800000 - 114 38 2 0.5564 2.78900000 4.18700000 4.14700000 - 115 39 1 -1.1128 10.51000001 34.72599999 13.07300001 - 116 39 2 0.5564 11.91999999 34.11800000 11.91900001 - 117 39 2 0.5564 11.29500001 34.96800000 14.74100000 - 118 40 1 -1.1128 7.21200000 0.04199999 22.45399999 - 119 40 2 0.5564 6.92400000 0.47000000 24.17200000 - 120 40 2 0.5564 8.31900000 1.22799999 21.65300000 - 121 41 1 -1.1128 6.36500000 2.01000000 27.54400000 - 122 41 2 0.5564 5.95400000 3.58500000 26.85199999 - 123 41 2 0.5564 7.75800001 2.54900000 28.69600000 - 124 42 1 -1.1128 10.83300001 3.14000000 30.78699999 - 125 42 2 0.5564 12.69700001 2.97500000 30.86700000 - 126 42 2 0.5564 10.38899999 3.70000001 32.40399999 - 127 43 1 -1.1128 8.68400000 9.34200001 3.91200001 - 128 43 2 0.5564 6.98500000 9.25600001 4.77299999 - 129 43 2 0.5564 8.68400000 10.80899999 3.01100000 - 130 44 1 -1.1128 4.87299999 9.91900001 7.70700000 - 131 44 2 0.5564 3.69800000 9.77100000 6.19400000 - 132 44 2 0.5564 5.04700000 11.96100000 7.62400000 - 133 45 1 -1.1128 10.03099999 5.01800000 9.69900000 - 134 45 2 0.5564 9.67500001 3.38199999 10.34000000 - 135 45 2 0.5564 9.13200000 5.98700001 10.82500000 - 136 46 1 -1.1128 11.24599999 3.91800000 21.92900000 - 137 46 2 0.5564 12.61400001 2.77000000 22.34100000 - 138 46 2 0.5564 12.07300001 5.68600001 21.49699999 - 139 47 1 -1.1128 6.82500000 7.16400000 25.70799999 - 140 47 2 0.5564 8.03600000 8.37400001 25.98000001 - 141 47 2 0.5564 5.20600001 7.90000000 25.89099999 - 142 48 1 -1.1128 10.17099999 12.81100001 0.29500001 - 143 48 2 0.5564 10.03300000 12.81800000 -1.60900000 - 144 48 2 0.5564 9.87999999 14.49200001 0.48000000 - 145 49 1 -1.1128 8.19000000 17.40200000 1.25299999 - 146 49 2 0.5564 9.47199999 18.53100000 1.25299999 - 147 49 2 0.5564 6.35100000 17.81700000 1.56800001 - 148 50 1 -1.1128 11.23300000 16.18800001 8.29900001 - 149 50 2 0.5564 10.29100000 17.68900000 8.16600001 - 150 50 2 0.5564 12.76800001 17.12300001 8.73299999 - 151 51 1 -1.1128 6.38599999 8.00199999 12.84600000 - 152 51 2 0.5564 7.70099999 8.89600000 13.65500000 - 153 51 2 0.5564 5.59100000 8.87699999 11.51900000 - 154 52 1 -1.1128 8.18400001 10.41900000 18.84799999 - 155 52 2 0.5564 9.49800000 9.43400000 19.90500001 - 156 52 2 0.5564 6.88200000 9.02699999 18.94800001 - 157 53 1 -1.1128 10.80600000 14.43100000 21.32799999 - 158 53 2 0.5564 9.17700001 13.53100000 20.67000000 - 159 53 2 0.5564 11.34400000 15.69600000 20.44800000 - 160 54 1 -1.1128 9.23700000 13.92800000 30.34100000 - 161 54 2 0.5564 10.77900001 14.83900000 30.52199999 - 162 54 2 0.5564 9.96500000 13.19199999 28.89900000 - 163 55 1 -1.1128 10.91800000 21.70700000 1.86400000 - 164 55 2 0.5564 10.28000000 23.44900001 2.27900000 - 165 55 2 0.5564 12.70799999 21.45600000 1.74900000 - 166 56 1 -1.1128 9.35300001 16.12500000 13.92699999 - 167 56 2 0.5564 9.93799999 17.59399999 14.61800001 - 168 56 2 0.5564 9.51799999 16.36000001 12.24400000 - 169 57 1 -1.1128 10.37099999 11.10700000 14.26800000 - 170 57 2 0.5564 9.64399999 10.40600001 15.85899999 - 171 57 2 0.5564 9.43400000 12.52300000 14.11699999 - 172 58 1 -1.1128 3.35100000 22.76899999 20.19599999 - 173 58 2 0.5564 2.05500001 23.68600001 21.50300001 - 174 58 2 0.5564 2.45200000 21.40100000 19.41300000 - 175 59 1 -1.1128 6.83600000 21.32900000 23.19899999 - 176 59 2 0.5564 8.24900001 20.84799999 22.32000001 - 177 59 2 0.5564 5.66800001 21.84099999 21.88600000 - 178 60 1 -1.1128 4.60399999 15.64900000 30.04300000 - 179 60 2 0.5564 6.45300001 15.21699999 30.20700000 - 180 60 2 0.5564 3.82200001 14.76199999 31.56200000 - 181 61 1 -1.1128 7.12500000 19.97600001 9.42100001 - 182 61 2 0.5564 5.91800000 20.45300001 10.72999999 - 183 61 2 0.5564 8.09899999 21.49600001 9.49100000 - 184 62 1 -1.1128 9.06299999 25.91200001 13.18600000 - 185 62 2 0.5564 10.34999999 26.57199999 12.36700001 - 186 62 2 0.5564 9.67999999 24.36700001 13.69700001 - 187 63 1 -1.1128 8.02200000 22.34299999 17.04199999 - 188 63 2 0.5564 9.14400000 23.36700001 18.07399999 - 189 63 2 0.5564 6.56200000 23.46200000 16.85199999 - 190 64 1 -1.1128 10.76199999 26.28499999 19.96299999 - 191 64 2 0.5564 11.03600000 27.96599999 20.53800000 - 192 64 2 0.5564 11.07800000 25.40100000 21.45600000 - 193 65 1 -1.1128 9.15800000 22.90199999 28.39100000 - 194 65 2 0.5564 8.21900000 23.52800001 27.08499999 - 195 65 2 0.5564 8.08900000 21.76000000 29.50900000 - 196 66 1 -1.1128 6.21900000 20.15800000 31.92100000 - 197 66 2 0.5564 5.63500000 18.51099999 31.16100000 - 198 66 2 0.5564 7.53000000 19.62400000 33.07100000 - 199 67 1 -1.1128 11.19100001 31.50900000 2.61700000 - 200 67 2 0.5564 10.46000001 32.21399999 4.10800000 - 201 67 2 0.5564 13.17600000 31.75099999 2.57700000 - 202 68 1 -1.1128 4.74799999 0.05500001 8.60500000 - 203 68 2 0.5564 5.38000000 0.51700000 10.18300000 - 204 68 2 0.5564 6.05000000 -0.30600001 7.48000000 - 205 69 1 -1.1128 8.69500000 30.80899999 15.73100000 - 206 69 2 0.5564 9.18899999 32.10300000 14.49500000 - 207 69 2 0.5564 8.44699999 29.06900000 14.86800000 - 208 70 1 -1.1128 10.12799999 31.40200000 20.76599999 - 209 70 2 0.5564 9.45600000 30.90500001 19.15500000 - 210 70 2 0.5564 9.01999999 32.73100000 21.41500000 - 211 71 1 -1.1128 12.23800001 30.16200000 25.83699999 - 212 71 2 0.5564 11.41799999 30.90800001 27.10999999 - 213 71 2 0.5564 12.39600001 31.33100001 24.67800000 - 214 72 1 -1.1128 10.39500000 32.53700000 30.62400000 - 215 72 2 0.5564 11.04199999 34.33899999 30.75099999 - 216 72 2 0.5564 11.37800001 31.48599999 31.53800000 - 217 73 1 -1.1128 10.43800000 3.62599999 5.08700001 - 218 73 2 0.5564 12.43500001 4.08200000 5.13600000 - 219 73 2 0.5564 9.82200001 4.28400000 6.68100000 - 220 74 1 -1.1128 14.76199999 3.40100000 13.77599999 - 221 74 2 0.5564 16.51799999 3.82400000 13.37600000 - 222 74 2 0.5564 13.75200000 4.75700000 12.96400000 - 223 75 1 -1.1128 12.38199999 1.01200001 17.64300001 - 224 75 2 0.5564 13.34599999 1.99700000 16.44400000 - 225 75 2 0.5564 11.93100000 2.13300000 18.99800001 - 226 76 1 -1.1128 15.27799999 1.29300000 24.55900000 - 227 76 2 0.5564 16.07100000 0.94600000 26.36500000 - 228 76 2 0.5564 15.79399999 0.19899999 23.49900000 - 229 77 1 -1.1128 22.22600000 31.62700000 24.71199999 - 230 77 2 0.5564 23.33800001 32.59500000 23.87600001 - 231 77 2 0.5564 22.16100000 30.05300000 24.13200000 - 232 78 1 -1.1128 15.63999999 1.84700001 32.71700000 - 233 78 2 0.5564 17.48800000 2.47300000 31.87400000 - 234 78 2 0.5564 16.40300001 0.86900001 34.26700001 - 235 79 1 -1.1128 14.85800001 10.19899999 2.75400001 - 236 79 2 0.5564 13.36000001 10.71199999 2.28199999 - 237 79 2 0.5564 14.56000000 9.31600000 4.55900000 - 238 80 1 -1.1128 15.71700000 8.46900000 10.73900000 - 239 80 2 0.5564 17.32300000 9.58100000 10.87500000 - 240 80 2 0.5564 14.57400000 9.63100000 10.22099999 - 241 81 1 -1.1128 15.24800000 10.39800000 16.52500001 - 242 81 2 0.5564 16.32400001 9.18100001 16.14899999 - 243 81 2 0.5564 14.17200000 10.48800000 15.09800001 - 244 82 1 -1.1128 13.22600000 8.43800000 20.80100001 - 245 82 2 0.5564 14.04300000 8.99600000 19.29500001 - 246 82 2 0.5564 14.66100001 7.80200000 22.09300000 - 247 83 1 -1.1128 10.17300001 10.96100000 25.87500000 - 248 83 2 0.5564 11.47700000 10.22300000 26.94000000 - 249 83 2 0.5564 11.26900000 10.73800000 24.34299999 - 250 84 1 -1.1128 12.79200000 7.73699999 29.17300001 - 251 84 2 0.5564 12.19899999 6.03799999 29.47499999 - 252 84 2 0.5564 14.42700000 7.44999999 29.61700000 - 253 85 1 -1.1128 15.18000000 19.49800000 3.57800000 - 254 85 2 0.5564 14.88300001 17.59600001 4.08000001 - 255 85 2 0.5564 16.75400001 19.57899999 2.62599999 - 256 86 1 -1.1128 12.51700000 11.09300000 7.70099999 - 257 86 2 0.5564 12.22400001 12.77800000 7.55500000 - 258 86 2 0.5564 11.15000000 10.39299999 7.05700000 - 259 87 1 -1.1128 16.26600000 16.27099999 10.75800001 - 260 87 2 0.5564 16.50700001 15.79500000 12.76800001 - 261 87 2 0.5564 17.72500001 16.97699999 10.29200001 - 262 88 1 -1.1128 14.06900000 18.39900001 18.89700000 - 263 88 2 0.5564 15.51300000 17.52300000 18.15500000 - 264 88 2 0.5564 14.95800001 18.70900000 20.67300000 - 265 89 1 -1.1128 14.09899999 15.48000000 25.51000001 - 266 89 2 0.5564 13.69800000 16.87200001 26.93799999 - 267 89 2 0.5564 12.56700000 15.37900000 24.44400000 - 268 90 1 -1.1128 13.30900000 17.57400000 30.29200001 - 269 90 2 0.5564 14.93700001 16.93399999 30.81000000 - 270 90 2 0.5564 13.96900001 19.49400000 30.01200001 - 271 91 1 -1.1128 18.37099999 23.25699999 0.92500000 - 272 91 2 0.5564 19.47899999 23.48000000 2.32099999 - 273 91 2 0.5564 19.08700001 24.32499999 -0.36900000 - 274 92 1 -1.1128 12.10000000 21.72999999 11.35500000 - 275 92 2 0.5564 13.14100001 22.28700000 12.74300001 - 276 92 2 0.5564 13.46700001 22.23600000 10.24400000 - 277 93 1 -1.1128 12.16300001 23.29000000 23.59699999 - 278 93 2 0.5564 11.32400001 22.73600001 24.94900000 - 279 93 2 0.5564 13.88200000 22.87200001 23.84000001 - 280 94 1 -1.1128 20.17300001 26.76100001 22.62800000 - 281 94 2 0.5564 20.20600001 26.53200001 20.79200000 - 282 94 2 0.5564 21.55600000 25.74200000 23.38899999 - 283 95 1 -1.1128 16.70099999 21.16500000 22.60500000 - 284 95 2 0.5564 18.02800000 20.68600001 23.84799999 - 285 95 2 0.5564 17.10400000 22.86599999 21.94900000 - 286 96 1 -1.1128 11.39100000 26.46099999 33.70499999 - 287 96 2 0.5564 9.84099999 27.19199999 34.04800001 - 288 96 2 0.5564 11.77599999 25.53999999 35.24300000 - 289 97 1 -1.1128 9.89799999 25.98900000 4.55300001 - 290 97 2 0.5564 8.90199999 26.13099999 6.03900000 - 291 97 2 0.5564 10.28700000 27.80600000 4.37600000 - 292 98 1 -1.1128 14.30800000 26.96000000 10.87699999 - 293 98 2 0.5564 15.30200000 27.40500000 12.17300001 - 294 98 2 0.5564 15.46300000 26.15100000 9.63299999 - 295 99 1 -1.1128 13.43300000 22.96000000 16.90400000 - 296 99 2 0.5564 13.40900000 24.13099999 18.13200000 - 297 99 2 0.5564 13.62400000 21.19100001 17.52000000 - 298 100 1 -1.1128 16.40900000 26.76800001 26.87500000 - 299 100 2 0.5564 17.58999999 26.98700001 25.43100000 - 300 100 2 0.5564 14.75099999 27.70300000 26.23000000 - 301 101 1 -1.1128 14.40500000 22.73299999 29.89200000 - 302 101 2 0.5564 15.42300000 23.07900000 28.49400000 - 303 101 2 0.5564 12.82600001 23.25900000 29.41600000 - 304 102 1 -1.1128 6.90500001 29.40800000 0.74900000 - 305 102 2 0.5564 8.42800001 30.48300000 1.56700000 - 306 102 2 0.5564 6.35300001 30.81400000 -0.44400000 - 307 103 1 -1.1128 9.18899999 34.15900001 6.50900000 - 308 103 2 0.5564 10.19800000 34.19300000 8.00199999 - 309 103 2 0.5564 9.89000001 35.69200000 5.78500000 - 310 104 1 -1.1128 14.25600001 32.31600000 9.36900000 - 311 104 2 0.5564 15.73299999 32.86700000 9.48599999 - 312 104 2 0.5564 14.75400001 30.67000000 10.09000000 - 313 105 1 -1.1128 14.71400000 30.84099999 16.51600000 - 314 105 2 0.5564 13.74799999 29.55099999 17.27900000 - 315 105 2 0.5564 13.21800000 31.93300001 16.61400001 - 316 106 1 -1.1128 18.40900000 33.64100000 20.61100001 - 317 106 2 0.5564 19.60099999 32.27400001 21.11500000 - 318 106 2 0.5564 17.36000001 32.65500000 19.51799999 - 319 107 1 -1.1128 16.06200001 28.63800000 32.20700000 - 320 107 2 0.5564 14.64800000 27.95800001 33.25299999 - 321 107 2 0.5564 15.75200000 28.01400000 30.52199999 - 322 108 1 -1.1128 16.20000000 30.89499999 1.47300000 - 323 108 2 0.5564 16.62599999 29.96800000 -0.13000001 - 324 108 2 0.5564 17.16699999 29.83300001 2.92699999 - 325 109 1 -1.1128 20.27799999 3.52899999 6.04800001 - 326 109 2 0.5564 20.97699999 3.61100001 4.57500001 - 327 109 2 0.5564 21.31200000 4.51300000 7.25100000 - 328 110 1 -1.1128 23.07900000 5.77800000 10.40800000 - 329 110 2 0.5564 24.65000001 6.25900000 10.83800000 - 330 110 2 0.5564 22.34200001 7.60900000 10.17799999 - 331 111 1 -1.1128 19.58100000 2.03099999 12.10999999 - 332 111 2 0.5564 19.03900000 1.08200000 10.44000000 - 333 111 2 0.5564 21.14100001 2.99100001 11.85100001 - 334 112 1 -1.1128 22.00500001 3.22300000 23.17799999 - 335 112 2 0.5564 21.42899999 4.09000000 24.55399999 - 336 112 2 0.5564 20.65400001 1.79099999 22.71100001 - 337 113 1 -1.1128 16.63000000 6.42200000 23.79200000 - 338 113 2 0.5564 16.21900000 4.80400001 24.40600001 - 339 113 2 0.5564 17.06600001 7.12799999 25.28199999 - 340 114 1 -1.1128 21.67599999 5.56400001 28.15800000 - 341 114 2 0.5564 20.65799999 6.71700000 29.18499999 - 342 114 2 0.5564 23.41300000 5.82800000 28.99600000 - 343 115 1 -1.1128 15.25699999 5.26500000 5.62599999 - 344 115 2 0.5564 16.91400000 4.51900000 5.48999999 - 345 115 2 0.5564 15.14400000 6.15000000 6.97200000 - 346 116 1 -1.1128 20.13700000 11.08200000 10.43700000 - 347 116 2 0.5564 20.02100000 10.94700000 8.73299999 - 348 116 2 0.5564 21.02500000 12.55500000 10.85300000 - 349 117 1 -1.1128 23.08900000 14.62700000 12.43700000 - 350 117 2 0.5564 24.71600000 15.25400000 12.73600001 - 351 117 2 0.5564 23.28400000 13.22799999 13.65300000 - 352 118 1 -1.1128 24.08300000 12.64900000 22.56600000 - 353 118 2 0.5564 22.39700000 12.66300000 23.04199999 - 354 118 2 0.5564 24.90100001 13.85100001 23.56499999 - 355 119 1 -1.1128 17.86500001 7.90899999 30.03600000 - 356 119 2 0.5564 17.50900000 8.04499999 31.98200000 - 357 119 2 0.5564 18.07800000 9.58200001 29.31799999 - 358 120 1 -1.1128 18.82400000 8.48599999 0.10400000 - 359 120 2 0.5564 19.99700000 10.19100001 -0.05700000 - 360 120 2 0.5564 17.07700001 8.99800001 0.77900001 - 361 121 1 -1.1128 20.12200000 9.14300000 5.34299999 - 362 121 2 0.5564 19.37300000 8.81899999 3.82100000 - 363 121 2 0.5564 21.99800001 8.77599999 5.12799999 - 364 122 1 -1.1128 16.41300000 14.45900000 5.85499999 - 365 122 2 0.5564 15.53599999 13.00700000 5.23899999 - 366 122 2 0.5564 16.00599999 14.72500001 7.73699999 - 367 123 1 -1.1128 17.56099999 15.06600001 15.65400001 - 368 123 2 0.5564 17.57500001 13.39800000 16.05500001 - 369 123 2 0.5564 18.97800000 15.82800000 16.39999999 - 370 124 1 -1.1128 26.37400001 17.04700000 24.81700000 - 371 124 2 0.5564 27.98300000 17.09800001 25.63200001 - 372 124 2 0.5564 25.62900001 18.75099999 24.91900001 - 373 125 1 -1.1128 19.78400000 12.96000000 28.70600000 - 374 125 2 0.5564 21.66199999 13.05500001 28.87100000 - 375 125 2 0.5564 19.54500000 14.06999999 27.14300000 - 376 126 1 -1.1128 17.89099999 16.73299999 32.49900000 - 377 126 2 0.5564 18.32700000 15.24000000 31.27700001 - 378 126 2 0.5564 18.63299999 18.33500001 31.69300001 - 379 127 1 -1.1128 23.73299999 23.02399999 1.66300000 - 380 127 2 0.5564 24.80000000 24.05199999 2.77599999 - 381 127 2 0.5564 24.69300001 22.61800001 0.19800000 - 382 128 1 -1.1128 20.78900000 18.44000000 9.44299999 - 383 128 2 0.5564 20.76599999 17.25699999 7.88100000 - 384 128 2 0.5564 21.89600000 17.34500000 10.38500001 - 385 129 1 -1.1128 21.57400000 17.49299999 17.83800000 - 386 129 2 0.5564 20.59699999 18.95500001 17.21800000 - 387 129 2 0.5564 22.53800000 16.87400000 16.25100000 - 388 130 1 -1.1128 19.16800000 14.74799999 24.13099999 - 389 130 2 0.5564 19.71100001 16.39000000 23.71199999 - 390 130 2 0.5564 17.42899999 14.69500000 24.40300001 - 391 131 1 -1.1128 22.14899999 20.19800000 24.97699999 - 392 131 2 0.5564 21.63900001 20.92400000 26.48599999 - 393 131 2 0.5564 22.65600000 21.65700001 24.41099999 - 394 132 1 -1.1128 20.56499999 20.79200000 29.60000001 - 395 132 2 0.5564 22.26399999 20.40900000 30.21399999 - 396 132 2 0.5564 20.54800000 22.40800000 30.59699999 - 397 133 1 -1.1128 20.80200000 26.54699999 9.61499999 - 398 133 2 0.5564 20.09899999 27.98399999 8.33800001 - 399 133 2 0.5564 21.27700001 27.53900001 11.32499999 - 400 134 1 -1.1128 16.28300000 23.58900001 7.77900001 - 401 134 2 0.5564 16.09300000 21.97300001 6.71199999 - 402 134 2 0.5564 17.90100001 22.97100000 8.15400000 - 403 135 1 -1.1128 18.46900000 29.79799999 13.56800001 - 404 135 2 0.5564 19.71199999 31.21600000 13.50600000 - 405 135 2 0.5564 16.87200001 30.34299999 14.39600001 - 406 136 1 -1.1128 18.79000001 21.71199999 16.06000000 - 407 136 2 0.5564 19.87800000 23.09000000 16.48500001 - 408 136 2 0.5564 17.20100000 22.32600000 15.81899999 - 409 137 1 -1.1128 21.74700001 26.08400001 16.34900001 - 410 137 2 0.5564 20.78300001 27.02100000 15.29999999 - 411 137 2 0.5564 22.70499999 27.32799999 17.20600001 - 412 138 1 -1.1128 20.76899999 26.21100000 32.05000000 - 413 138 2 0.5564 21.48800000 27.40399999 33.32799999 - 414 138 2 0.5564 18.98900000 26.71000000 32.14500001 - 415 139 1 -1.1128 19.82000000 29.18100001 5.55900000 - 416 139 2 0.5564 20.99100001 29.50900000 4.10900001 - 417 139 2 0.5564 19.43100000 31.01800000 6.22099999 - 418 140 1 -1.1128 19.24000000 33.86700000 7.99300000 - 419 140 2 0.5564 19.10700000 35.03900000 6.60399999 - 420 140 2 0.5564 20.69700001 33.67100000 9.06299999 - 421 141 1 -1.1128 22.51099999 34.97600001 15.79300000 - 422 141 2 0.5564 23.71600000 36.16300001 16.60300000 - 423 141 2 0.5564 21.69900000 36.15000000 14.46700001 - 424 142 1 -1.1128 22.62199999 30.28400000 19.06900000 - 425 142 2 0.5564 22.04899999 31.35100000 17.72500001 - 426 142 2 0.5564 24.41099999 30.77299999 19.57599999 - 427 143 1 -1.1128 18.63900001 33.61100001 28.36900000 - 428 143 2 0.5564 18.22600000 32.15900001 29.10300000 - 429 143 2 0.5564 19.90600000 33.00800000 27.15800000 - 430 144 1 -1.1128 22.52000000 1.32499999 31.92600001 - 431 144 2 0.5564 22.80300000 2.66800001 30.79600000 - 432 144 2 0.5564 21.04499999 0.42499999 31.12200000 - 433 145 1 -1.1128 21.75400001 3.78900000 1.15900001 - 434 145 2 0.5564 22.08499999 2.78500000 -0.18000000 - 435 145 2 0.5564 20.85000000 5.17500000 0.61000000 - 436 146 1 -1.1128 28.45699999 5.53900001 12.13300000 - 437 146 2 0.5564 29.48900001 4.39000000 11.18200000 - 438 146 2 0.5564 29.16100000 7.13099999 12.58700000 - 439 147 1 -1.1128 22.49500000 5.96599999 17.32400001 - 440 147 2 0.5564 24.37700000 5.37900000 17.39299999 - 441 147 2 0.5564 21.90600000 5.49100000 18.85700000 - 442 148 1 -1.1128 28.12799999 3.30400000 22.28700000 - 443 148 2 0.5564 28.12300001 2.99899999 20.49100000 - 444 148 2 0.5564 26.53299999 3.35500000 22.87600001 - 445 149 1 -1.1128 28.37800001 10.45500000 27.26600000 - 446 149 2 0.5564 30.01900001 10.29200001 28.05100000 - 447 149 2 0.5564 28.63500000 10.03900000 25.46300000 - 448 150 1 -1.1128 27.03099999 8.35300001 34.80600000 - 449 150 2 0.5564 26.11600001 9.98399999 34.57100001 - 450 150 2 0.5564 28.68500000 8.95100001 34.73900000 - 451 151 1 -1.1128 24.95100001 8.15999999 4.45399999 - 452 151 2 0.5564 25.93000001 9.61600000 5.15999999 - 453 151 2 0.5564 25.94700000 7.99400001 2.72400000 - 454 152 1 -1.1128 26.93700001 12.43599999 6.86900001 - 455 152 2 0.5564 25.49200001 13.28400000 6.70799999 - 456 152 2 0.5564 27.68900000 13.33199999 8.26600000 - 457 153 1 -1.1128 23.36500000 11.21399999 16.93300001 - 458 153 2 0.5564 22.24700000 9.74399999 16.78900000 - 459 153 2 0.5564 23.26399999 12.03500000 18.53900001 - 460 154 1 -1.1128 28.32099999 8.75900000 22.15800000 - 461 154 2 0.5564 27.66199999 6.89499999 22.48200001 - 462 154 2 0.5564 26.97100000 9.71000000 21.90199999 - 463 155 1 -1.1128 27.07100000 6.10900001 29.55500000 - 464 155 2 0.5564 27.59100000 7.66300000 28.85700000 - 465 155 2 0.5564 27.30400000 6.32000001 31.26100000 - 466 156 1 -1.1128 22.47400000 11.70400001 34.63999999 - 467 156 2 0.5564 22.75200000 13.30400000 35.58400000 - 468 156 2 0.5564 22.84000001 12.09000000 33.03000001 - 469 157 1 -1.1128 21.65600000 14.97100000 5.61499999 - 470 157 2 0.5564 21.68999999 15.86000000 3.97699999 - 471 157 2 0.5564 19.96400000 14.22500000 5.77400000 - 472 158 1 -1.1128 28.53900001 21.49200001 9.82000000 - 473 158 2 0.5564 27.28800001 22.18100001 8.68800000 - 474 158 2 0.5564 28.06500000 22.42000000 11.60200000 - 475 159 1 -1.1128 28.36399999 16.01999999 11.10900001 - 476 159 2 0.5564 30.03300000 16.64900000 12.08900000 - 477 159 2 0.5564 28.45600000 17.44000000 10.08200000 - 478 160 1 -1.1128 0.05400000 13.68600001 18.10300000 - 479 160 2 0.5564 -1.71400000 12.92800000 18.84099999 - 480 160 2 0.5564 1.00800000 12.42899999 17.38300000 - 481 161 1 -1.1128 24.63600001 12.89400001 29.95700000 - 482 161 2 0.5564 25.90600000 13.91400000 31.18300000 - 483 161 2 0.5564 25.64100000 11.60900000 29.16200000 - 484 162 1 -1.1128 21.54800000 17.25000000 0.74900000 - 485 162 2 0.5564 21.84300000 19.02600000 0.90500001 - 486 162 2 0.5564 20.38500001 16.71600000 -0.69700001 - 487 163 1 -1.1128 26.09499999 27.27400001 4.52000000 - 488 163 2 0.5564 27.88900000 26.45800000 4.50500000 - 489 163 2 0.5564 25.64800000 26.96999999 6.16500000 - 490 164 1 -1.1128 23.61000000 22.51499999 8.00800000 - 491 164 2 0.5564 22.65300000 21.18700000 8.73900000 - 492 164 2 0.5564 22.28600000 24.09499999 8.44400000 - 493 165 1 -1.1128 27.35500000 18.92900000 18.18000000 - 494 165 2 0.5564 27.20000000 20.34900001 17.15500000 - 495 165 2 0.5564 25.57899999 18.32200000 18.77000000 - 496 166 1 -1.1128 26.76500001 23.63299999 14.44400000 - 497 166 2 0.5564 27.44100000 25.29800000 13.65099999 - 498 166 2 0.5564 25.08600000 24.25600001 14.74900000 - 499 167 1 -1.1128 31.47800001 20.76899999 20.98600000 - 500 167 2 0.5564 30.44000000 22.50900000 21.13499999 - 501 167 2 0.5564 30.56700000 19.65600000 20.04300000 - 502 168 1 -1.1128 24.81199999 20.41200000 32.66800001 - 503 168 2 0.5564 26.24199999 21.47800001 31.87400000 - 504 168 2 0.5564 25.78699999 19.02300001 33.15800000 - 505 169 1 -1.1128 22.10500001 29.07600000 0.92800000 - 506 169 2 0.5564 23.29599999 27.92299999 1.73900000 - 507 169 2 0.5564 22.62300000 30.99400001 0.88200000 - 508 170 1 -1.1128 29.57199999 31.25600001 8.62599999 - 509 170 2 0.5564 30.79500000 30.20299999 7.73600001 - 510 170 2 0.5564 28.27700001 31.51900000 7.25999999 - 511 171 1 -1.1128 31.81700000 34.84300000 18.28300000 - 512 171 2 0.5564 32.43800000 34.38899999 16.47400000 - 513 171 2 0.5564 32.74300001 36.42200000 18.34100000 - 514 172 1 -1.1128 27.91500001 25.60099999 19.03300000 - 515 172 2 0.5564 29.35800000 26.56099999 19.19000000 - 516 172 2 0.5564 28.14800001 24.42899999 17.53000000 - 517 173 1 -1.1128 24.54800000 24.65400001 24.02500000 - 518 173 2 0.5564 25.52800001 25.63500000 22.82400000 - 519 173 2 0.5564 25.29999999 25.20000000 25.64500000 - 520 174 1 -1.1128 28.53999999 22.92200000 30.37000000 - 521 174 2 0.5564 27.41399999 24.09600000 29.78100000 - 522 174 2 0.5564 29.67400000 23.91400000 31.87299999 - 523 175 1 -1.1128 24.96900001 33.62300000 1.01400000 - 524 175 2 0.5564 26.52100001 33.05800000 1.51799999 - 525 175 2 0.5564 24.99000000 34.32200000 -0.68299999 - 526 176 1 -1.1128 23.07500000 32.17099999 11.32400001 - 527 176 2 0.5564 23.31600000 32.77500000 13.09700000 - 528 176 2 0.5564 24.46000001 33.20299999 10.66199999 - 529 177 1 -1.1128 27.49699999 2.73600001 17.22400001 - 530 177 2 0.5564 28.39700000 3.41500000 15.71500001 - 531 177 2 0.5564 28.23400001 1.23300000 17.41200000 - 532 178 1 -1.1128 26.36900000 33.06000000 22.07700001 - 533 178 2 0.5564 26.17000001 34.74600000 22.26399999 - 534 178 2 0.5564 27.59200000 32.40399999 23.32099999 - 535 179 1 -1.1128 30.22099999 30.95000000 25.84300000 - 536 179 2 0.5564 30.30500000 29.03799999 26.20800000 - 537 179 2 0.5564 30.36300001 31.97900000 27.41399999 - 538 180 1 -1.1128 24.97300001 26.73200000 28.60700001 - 539 180 2 0.5564 25.38500001 28.36900000 29.24800000 - 540 180 2 0.5564 23.33000000 26.59699999 29.23400001 - 541 181 1 -1.1128 32.16500000 4.85700000 2.25800000 - 542 181 2 0.5564 32.41700001 6.19500001 1.15700000 - 543 181 2 0.5564 32.61499999 3.72700000 1.11200000 - 544 182 1 -1.1128 28.06699999 3.53299999 5.21699999 - 545 182 2 0.5564 26.96000000 4.44699999 4.15800000 - 546 182 2 0.5564 29.87500000 3.86300000 4.44800000 - 547 183 1 -1.1128 33.27900000 2.78200000 13.02800000 - 548 183 2 0.5564 33.70799999 3.95500001 11.81700000 - 549 183 2 0.5564 33.65600000 3.54500000 14.63100000 - 550 184 1 -1.1128 34.27799999 4.94400001 17.49200001 - 551 184 2 0.5564 33.43800000 6.56300000 17.87600001 - 552 184 2 0.5564 34.90600000 4.45200000 18.99499999 - 553 185 1 -1.1128 32.36300001 1.90800001 26.09199999 - 554 185 2 0.5564 31.94099999 1.68299999 24.26800000 - 555 185 2 0.5564 33.85000000 1.39000000 26.90400000 - 556 186 1 -1.1128 27.98200000 0.41799999 28.24100000 - 557 186 2 0.5564 27.51600000 2.08000001 28.30900000 - 558 186 2 0.5564 29.59300001 0.17600000 27.29900001 - 559 187 1 -1.1128 28.84500000 14.67200001 2.72400000 - 560 187 2 0.5564 27.96299999 13.93000001 4.13900000 - 561 187 2 0.5564 30.38599999 15.71400000 3.37900000 - 562 188 1 -1.1128 28.08300000 10.61800001 14.29800000 - 563 188 2 0.5564 28.62300000 12.15999999 13.29300000 - 564 188 2 0.5564 26.48599999 11.01500000 15.37900000 - 565 189 1 -1.1128 33.86700000 10.54500000 13.30600001 - 566 189 2 0.5564 35.16500000 9.61200000 13.81000000 - 567 189 2 0.5564 33.61499999 10.27000001 11.51300000 - 568 190 1 -1.1128 31.79000001 9.69600000 18.22300000 - 569 190 2 0.5564 30.48400000 9.33400000 19.42100001 - 570 190 2 0.5564 30.83399999 10.09600000 16.92900000 - 571 191 1 -1.1128 30.14100001 15.00599999 21.53200001 - 572 191 2 0.5564 28.56499999 15.59399999 22.09899999 - 573 191 2 0.5564 30.94200000 14.25299999 23.07700001 - 574 192 1 -1.1128 32.79799999 10.73200000 30.67999999 - 575 192 2 0.5564 34.07300001 9.52800001 30.79900000 - 576 192 2 0.5564 32.99100001 11.51200000 28.98300000 - 577 193 1 -1.1128 33.65200000 16.26500000 5.08600000 - 578 193 2 0.5564 35.39900001 16.23899999 4.72999999 - 579 193 2 0.5564 33.50300001 17.93900000 5.63100000 - 580 194 1 -1.1128 31.94700000 10.79900000 7.94300000 - 581 194 2 0.5564 29.89400001 10.54900000 7.61899999 - 582 194 2 0.5564 32.27099999 12.41399999 7.07500000 - 583 195 1 -1.1128 0.32900000 15.51600000 11.74600000 - 584 195 2 0.5564 -0.44600001 14.24900001 12.93900000 - 585 195 2 0.5564 -0.68500000 17.01800000 11.93500000 - 586 196 1 -1.1128 4.26200000 19.16500000 14.30800000 - 587 196 2 0.5564 3.57899999 17.69100000 14.91999999 - 588 196 2 0.5564 5.72299999 19.18300000 15.20400000 - 589 197 1 -1.1128 32.99499999 13.54600001 25.94800001 - 590 197 2 0.5564 32.16699999 15.06000000 26.78699999 - 591 197 2 0.5564 34.42499999 13.80000000 25.00700000 - 592 198 1 -1.1128 1.77299999 13.52400000 34.03700001 - 593 198 2 0.5564 0.22700001 14.40900000 33.44600001 - 594 198 2 0.5564 2.16699999 14.67000000 35.51099999 - 595 199 1 -1.1128 33.02900000 20.52899999 7.24700000 - 596 199 2 0.5564 34.38800000 21.41399999 8.00300000 - 597 199 2 0.5564 31.45100000 20.83100000 8.18200000 - 598 200 1 -1.1128 2.03700001 24.25000000 10.25100000 - 599 200 2 0.5564 3.74300001 25.00800000 9.87600001 - 600 200 2 0.5564 1.89400001 25.04300000 11.90300000 - 601 201 1 -1.1128 32.75300000 19.25900000 13.97600001 - 602 201 2 0.5564 32.79200000 20.88600000 13.79200000 - 603 201 2 0.5564 34.33400000 18.79900000 14.97600001 - 604 202 1 -1.1128 0.39600001 18.67300000 18.69900000 - 605 202 2 0.5564 -1.21100000 18.95000000 19.12700001 - 606 202 2 0.5564 0.46900000 16.97699999 18.43599999 - 607 203 1 -1.1128 30.85499999 18.37000000 27.95899999 - 608 203 2 0.5564 29.75900000 19.68100000 28.68999999 - 609 203 2 0.5564 32.10300000 19.47700000 26.76300000 - 610 204 1 -1.1128 27.72299999 15.99200000 33.09100001 - 611 204 2 0.5564 29.39000000 16.42300000 32.19199999 - 612 204 2 0.5564 27.80100001 15.85899999 34.80400001 - 613 205 1 -1.1128 31.06800000 27.89499999 3.34800000 - 614 205 2 0.5564 32.51700000 27.82500000 4.61000000 - 615 205 2 0.5564 31.52899999 29.45900000 2.32400001 - 616 206 1 -1.1128 35.03900000 28.00800000 6.66300000 - 617 206 2 0.5564 35.96599999 26.93399999 7.68299999 - 618 206 2 0.5564 36.05500001 28.33600000 5.33600000 - 619 207 1 -1.1128 29.35600001 28.19599999 13.02500000 - 620 207 2 0.5564 29.20999999 29.33500001 14.58900001 - 621 207 2 0.5564 28.87400000 29.62900001 11.86700000 - 622 208 1 -1.1128 32.38599999 28.43400000 18.96100000 - 623 208 2 0.5564 33.36799999 28.57400000 20.41099999 - 624 208 2 0.5564 33.41000001 27.40600001 17.94900000 - 625 209 1 -1.1128 30.89799999 25.39000000 25.79900000 - 626 209 2 0.5564 32.36900000 25.91299999 24.58000000 - 627 209 2 0.5564 31.31700001 24.07500000 27.02900000 - 628 210 1 -1.1128 32.25900000 25.61100001 33.10400000 - 629 210 2 0.5564 32.23800001 25.73600001 34.80600000 - 630 210 2 0.5564 33.91999999 25.04199999 32.77500000 - 631 211 1 -1.1128 30.29000000 32.64500000 1.34100000 - 632 211 2 0.5564 29.94900000 32.79300000 -0.43000000 - 633 211 2 0.5564 31.76199999 33.34000000 1.84700001 - 634 212 1 -1.1128 25.53599999 34.23499999 6.46900000 - 635 212 2 0.5564 25.71600000 36.05900001 6.65099999 - 636 212 2 0.5564 25.28300000 33.86599999 4.89499999 - 637 213 1 -1.1128 31.67400000 33.16100000 13.10599999 - 638 213 2 0.5564 31.79300000 34.86300000 13.28100001 - 639 213 2 0.5564 30.42499999 32.92800000 11.78300001 - 640 214 1 -1.1128 33.84400001 32.66800001 22.29599999 - 641 214 2 0.5564 32.75000000 32.23400001 23.52400000 - 642 214 2 0.5564 32.91700000 32.87500000 20.73600001 - 643 215 1 -1.1128 31.60300000 30.54200000 30.80499999 - 644 215 2 0.5564 33.45100000 30.80400001 30.46799999 - 645 215 2 0.5564 31.57500001 28.81599999 31.75600000 - 646 216 1 -1.1128 26.29500001 31.23499999 30.59900000 - 647 216 2 0.5564 27.83399999 30.51499999 30.60700001 - 648 216 2 0.5564 26.36200000 32.91999999 29.85600000 - -Bonds - - 1 1 1 2 - 2 1 1 3 - 3 1 4 5 - 4 1 4 6 - 5 1 7 8 - 6 1 7 9 - 7 1 10 11 - 8 1 10 12 - 9 1 13 14 - 10 1 13 15 - 11 1 16 17 - 12 1 16 18 - 13 1 19 20 - 14 1 19 21 - 15 1 22 23 - 16 1 22 24 - 17 1 25 26 - 18 1 25 27 - 19 1 28 29 - 20 1 28 30 - 21 1 31 32 - 22 1 31 33 - 23 1 34 35 - 24 1 34 36 - 25 1 37 38 - 26 1 37 39 - 27 1 40 41 - 28 1 40 42 - 29 1 43 44 - 30 1 43 45 - 31 1 46 47 - 32 1 46 48 - 33 1 49 50 - 34 1 49 51 - 35 1 52 53 - 36 1 52 54 - 37 1 55 56 - 38 1 55 57 - 39 1 58 59 - 40 1 58 60 - 41 1 61 62 - 42 1 61 63 - 43 1 64 65 - 44 1 64 66 - 45 1 67 68 - 46 1 67 69 - 47 1 70 71 - 48 1 70 72 - 49 1 73 74 - 50 1 73 75 - 51 1 76 77 - 52 1 76 78 - 53 1 79 80 - 54 1 79 81 - 55 1 82 83 - 56 1 82 84 - 57 1 85 86 - 58 1 85 87 - 59 1 88 89 - 60 1 88 90 - 61 1 91 92 - 62 1 91 93 - 63 1 94 95 - 64 1 94 96 - 65 1 97 98 - 66 1 97 99 - 67 1 100 101 - 68 1 100 102 - 69 1 103 104 - 70 1 103 105 - 71 1 106 107 - 72 1 106 108 - 73 1 109 110 - 74 1 109 111 - 75 1 112 113 - 76 1 112 114 - 77 1 115 116 - 78 1 115 117 - 79 1 118 119 - 80 1 118 120 - 81 1 121 122 - 82 1 121 123 - 83 1 124 125 - 84 1 124 126 - 85 1 127 128 - 86 1 127 129 - 87 1 130 131 - 88 1 130 132 - 89 1 133 134 - 90 1 133 135 - 91 1 136 137 - 92 1 136 138 - 93 1 139 140 - 94 1 139 141 - 95 1 142 143 - 96 1 142 144 - 97 1 145 146 - 98 1 145 147 - 99 1 148 149 - 100 1 148 150 - 101 1 151 152 - 102 1 151 153 - 103 1 154 155 - 104 1 154 156 - 105 1 157 158 - 106 1 157 159 - 107 1 160 161 - 108 1 160 162 - 109 1 163 164 - 110 1 163 165 - 111 1 166 167 - 112 1 166 168 - 113 1 169 170 - 114 1 169 171 - 115 1 172 173 - 116 1 172 174 - 117 1 175 176 - 118 1 175 177 - 119 1 178 179 - 120 1 178 180 - 121 1 181 182 - 122 1 181 183 - 123 1 184 185 - 124 1 184 186 - 125 1 187 188 - 126 1 187 189 - 127 1 190 191 - 128 1 190 192 - 129 1 193 194 - 130 1 193 195 - 131 1 196 197 - 132 1 196 198 - 133 1 199 200 - 134 1 199 201 - 135 1 202 203 - 136 1 202 204 - 137 1 205 206 - 138 1 205 207 - 139 1 208 209 - 140 1 208 210 - 141 1 211 212 - 142 1 211 213 - 143 1 214 215 - 144 1 214 216 - 145 1 217 218 - 146 1 217 219 - 147 1 220 221 - 148 1 220 222 - 149 1 223 224 - 150 1 223 225 - 151 1 226 227 - 152 1 226 228 - 153 1 229 230 - 154 1 229 231 - 155 1 232 233 - 156 1 232 234 - 157 1 235 236 - 158 1 235 237 - 159 1 238 239 - 160 1 238 240 - 161 1 241 242 - 162 1 241 243 - 163 1 244 245 - 164 1 244 246 - 165 1 247 248 - 166 1 247 249 - 167 1 250 251 - 168 1 250 252 - 169 1 253 254 - 170 1 253 255 - 171 1 256 257 - 172 1 256 258 - 173 1 259 260 - 174 1 259 261 - 175 1 262 263 - 176 1 262 264 - 177 1 265 266 - 178 1 265 267 - 179 1 268 269 - 180 1 268 270 - 181 1 271 272 - 182 1 271 273 - 183 1 274 275 - 184 1 274 276 - 185 1 277 278 - 186 1 277 279 - 187 1 280 281 - 188 1 280 282 - 189 1 283 284 - 190 1 283 285 - 191 1 286 287 - 192 1 286 288 - 193 1 289 290 - 194 1 289 291 - 195 1 292 293 - 196 1 292 294 - 197 1 295 296 - 198 1 295 297 - 199 1 298 299 - 200 1 298 300 - 201 1 301 302 - 202 1 301 303 - 203 1 304 305 - 204 1 304 306 - 205 1 307 308 - 206 1 307 309 - 207 1 310 311 - 208 1 310 312 - 209 1 313 314 - 210 1 313 315 - 211 1 316 317 - 212 1 316 318 - 213 1 319 320 - 214 1 319 321 - 215 1 322 323 - 216 1 322 324 - 217 1 325 326 - 218 1 325 327 - 219 1 328 329 - 220 1 328 330 - 221 1 331 332 - 222 1 331 333 - 223 1 334 335 - 224 1 334 336 - 225 1 337 338 - 226 1 337 339 - 227 1 340 341 - 228 1 340 342 - 229 1 343 344 - 230 1 343 345 - 231 1 346 347 - 232 1 346 348 - 233 1 349 350 - 234 1 349 351 - 235 1 352 353 - 236 1 352 354 - 237 1 355 356 - 238 1 355 357 - 239 1 358 359 - 240 1 358 360 - 241 1 361 362 - 242 1 361 363 - 243 1 364 365 - 244 1 364 366 - 245 1 367 368 - 246 1 367 369 - 247 1 370 371 - 248 1 370 372 - 249 1 373 374 - 250 1 373 375 - 251 1 376 377 - 252 1 376 378 - 253 1 379 380 - 254 1 379 381 - 255 1 382 383 - 256 1 382 384 - 257 1 385 386 - 258 1 385 387 - 259 1 388 389 - 260 1 388 390 - 261 1 391 392 - 262 1 391 393 - 263 1 394 395 - 264 1 394 396 - 265 1 397 398 - 266 1 397 399 - 267 1 400 401 - 268 1 400 402 - 269 1 403 404 - 270 1 403 405 - 271 1 406 407 - 272 1 406 408 - 273 1 409 410 - 274 1 409 411 - 275 1 412 413 - 276 1 412 414 - 277 1 415 416 - 278 1 415 417 - 279 1 418 419 - 280 1 418 420 - 281 1 421 422 - 282 1 421 423 - 283 1 424 425 - 284 1 424 426 - 285 1 427 428 - 286 1 427 429 - 287 1 430 431 - 288 1 430 432 - 289 1 433 434 - 290 1 433 435 - 291 1 436 437 - 292 1 436 438 - 293 1 439 440 - 294 1 439 441 - 295 1 442 443 - 296 1 442 444 - 297 1 445 446 - 298 1 445 447 - 299 1 448 449 - 300 1 448 450 - 301 1 451 452 - 302 1 451 453 - 303 1 454 455 - 304 1 454 456 - 305 1 457 458 - 306 1 457 459 - 307 1 460 461 - 308 1 460 462 - 309 1 463 464 - 310 1 463 465 - 311 1 466 467 - 312 1 466 468 - 313 1 469 470 - 314 1 469 471 - 315 1 472 473 - 316 1 472 474 - 317 1 475 476 - 318 1 475 477 - 319 1 478 479 - 320 1 478 480 - 321 1 481 482 - 322 1 481 483 - 323 1 484 485 - 324 1 484 486 - 325 1 487 488 - 326 1 487 489 - 327 1 490 491 - 328 1 490 492 - 329 1 493 494 - 330 1 493 495 - 331 1 496 497 - 332 1 496 498 - 333 1 499 500 - 334 1 499 501 - 335 1 502 503 - 336 1 502 504 - 337 1 505 506 - 338 1 505 507 - 339 1 508 509 - 340 1 508 510 - 341 1 511 512 - 342 1 511 513 - 343 1 514 515 - 344 1 514 516 - 345 1 517 518 - 346 1 517 519 - 347 1 520 521 - 348 1 520 522 - 349 1 523 524 - 350 1 523 525 - 351 1 526 527 - 352 1 526 528 - 353 1 529 530 - 354 1 529 531 - 355 1 532 533 - 356 1 532 534 - 357 1 535 536 - 358 1 535 537 - 359 1 538 539 - 360 1 538 540 - 361 1 541 542 - 362 1 541 543 - 363 1 544 545 - 364 1 544 546 - 365 1 547 548 - 366 1 547 549 - 367 1 550 551 - 368 1 550 552 - 369 1 553 554 - 370 1 553 555 - 371 1 556 557 - 372 1 556 558 - 373 1 559 560 - 374 1 559 561 - 375 1 562 563 - 376 1 562 564 - 377 1 565 566 - 378 1 565 567 - 379 1 568 569 - 380 1 568 570 - 381 1 571 572 - 382 1 571 573 - 383 1 574 575 - 384 1 574 576 - 385 1 577 578 - 386 1 577 579 - 387 1 580 581 - 388 1 580 582 - 389 1 583 584 - 390 1 583 585 - 391 1 586 587 - 392 1 586 588 - 393 1 589 590 - 394 1 589 591 - 395 1 592 593 - 396 1 592 594 - 397 1 595 596 - 398 1 595 597 - 399 1 598 599 - 400 1 598 600 - 401 1 601 602 - 402 1 601 603 - 403 1 604 605 - 404 1 604 606 - 405 1 607 608 - 406 1 607 609 - 407 1 610 611 - 408 1 610 612 - 409 1 613 614 - 410 1 613 615 - 411 1 616 617 - 412 1 616 618 - 413 1 619 620 - 414 1 619 621 - 415 1 622 623 - 416 1 622 624 - 417 1 625 626 - 418 1 625 627 - 419 1 628 629 - 420 1 628 630 - 421 1 631 632 - 422 1 631 633 - 423 1 634 635 - 424 1 634 636 - 425 1 637 638 - 426 1 637 639 - 427 1 640 641 - 428 1 640 642 - 429 1 643 644 - 430 1 643 645 - 431 1 646 647 - 432 1 646 648 - -Angles - - 1 1 2 1 3 - 2 1 5 4 6 - 3 1 8 7 9 - 4 1 11 10 12 - 5 1 14 13 15 - 6 1 17 16 18 - 7 1 20 19 21 - 8 1 23 22 24 - 9 1 26 25 27 - 10 1 29 28 30 - 11 1 32 31 33 - 12 1 35 34 36 - 13 1 38 37 39 - 14 1 41 40 42 - 15 1 44 43 45 - 16 1 47 46 48 - 17 1 50 49 51 - 18 1 53 52 54 - 19 1 56 55 57 - 20 1 59 58 60 - 21 1 62 61 63 - 22 1 65 64 66 - 23 1 68 67 69 - 24 1 71 70 72 - 25 1 74 73 75 - 26 1 77 76 78 - 27 1 80 79 81 - 28 1 83 82 84 - 29 1 86 85 87 - 30 1 89 88 90 - 31 1 92 91 93 - 32 1 95 94 96 - 33 1 98 97 99 - 34 1 101 100 102 - 35 1 104 103 105 - 36 1 107 106 108 - 37 1 110 109 111 - 38 1 113 112 114 - 39 1 116 115 117 - 40 1 119 118 120 - 41 1 122 121 123 - 42 1 125 124 126 - 43 1 128 127 129 - 44 1 131 130 132 - 45 1 134 133 135 - 46 1 137 136 138 - 47 1 140 139 141 - 48 1 143 142 144 - 49 1 146 145 147 - 50 1 149 148 150 - 51 1 152 151 153 - 52 1 155 154 156 - 53 1 158 157 159 - 54 1 161 160 162 - 55 1 164 163 165 - 56 1 167 166 168 - 57 1 170 169 171 - 58 1 173 172 174 - 59 1 176 175 177 - 60 1 179 178 180 - 61 1 182 181 183 - 62 1 185 184 186 - 63 1 188 187 189 - 64 1 191 190 192 - 65 1 194 193 195 - 66 1 197 196 198 - 67 1 200 199 201 - 68 1 203 202 204 - 69 1 206 205 207 - 70 1 209 208 210 - 71 1 212 211 213 - 72 1 215 214 216 - 73 1 218 217 219 - 74 1 221 220 222 - 75 1 224 223 225 - 76 1 227 226 228 - 77 1 230 229 231 - 78 1 233 232 234 - 79 1 236 235 237 - 80 1 239 238 240 - 81 1 242 241 243 - 82 1 245 244 246 - 83 1 248 247 249 - 84 1 251 250 252 - 85 1 254 253 255 - 86 1 257 256 258 - 87 1 260 259 261 - 88 1 263 262 264 - 89 1 266 265 267 - 90 1 269 268 270 - 91 1 272 271 273 - 92 1 275 274 276 - 93 1 278 277 279 - 94 1 281 280 282 - 95 1 284 283 285 - 96 1 287 286 288 - 97 1 290 289 291 - 98 1 293 292 294 - 99 1 296 295 297 - 100 1 299 298 300 - 101 1 302 301 303 - 102 1 305 304 306 - 103 1 308 307 309 - 104 1 311 310 312 - 105 1 314 313 315 - 106 1 317 316 318 - 107 1 320 319 321 - 108 1 323 322 324 - 109 1 326 325 327 - 110 1 329 328 330 - 111 1 332 331 333 - 112 1 335 334 336 - 113 1 338 337 339 - 114 1 341 340 342 - 115 1 344 343 345 - 116 1 347 346 348 - 117 1 350 349 351 - 118 1 353 352 354 - 119 1 356 355 357 - 120 1 359 358 360 - 121 1 362 361 363 - 122 1 365 364 366 - 123 1 368 367 369 - 124 1 371 370 372 - 125 1 374 373 375 - 126 1 377 376 378 - 127 1 380 379 381 - 128 1 383 382 384 - 129 1 386 385 387 - 130 1 389 388 390 - 131 1 392 391 393 - 132 1 395 394 396 - 133 1 398 397 399 - 134 1 401 400 402 - 135 1 404 403 405 - 136 1 407 406 408 - 137 1 410 409 411 - 138 1 413 412 414 - 139 1 416 415 417 - 140 1 419 418 420 - 141 1 422 421 423 - 142 1 425 424 426 - 143 1 428 427 429 - 144 1 431 430 432 - 145 1 434 433 435 - 146 1 437 436 438 - 147 1 440 439 441 - 148 1 443 442 444 - 149 1 446 445 447 - 150 1 449 448 450 - 151 1 452 451 453 - 152 1 455 454 456 - 153 1 458 457 459 - 154 1 461 460 462 - 155 1 464 463 465 - 156 1 467 466 468 - 157 1 470 469 471 - 158 1 473 472 474 - 159 1 476 475 477 - 160 1 479 478 480 - 161 1 482 481 483 - 162 1 485 484 486 - 163 1 488 487 489 - 164 1 491 490 492 - 165 1 494 493 495 - 166 1 497 496 498 - 167 1 500 499 501 - 168 1 503 502 504 - 169 1 506 505 507 - 170 1 509 508 510 - 171 1 512 511 513 - 172 1 515 514 516 - 173 1 518 517 519 - 174 1 521 520 522 - 175 1 524 523 525 - 176 1 527 526 528 - 177 1 530 529 531 - 178 1 533 532 534 - 179 1 536 535 537 - 180 1 539 538 540 - 181 1 542 541 543 - 182 1 545 544 546 - 183 1 548 547 549 - 184 1 551 550 552 - 185 1 554 553 555 - 186 1 557 556 558 - 187 1 560 559 561 - 188 1 563 562 564 - 189 1 566 565 567 - 190 1 569 568 570 - 191 1 572 571 573 - 192 1 575 574 576 - 193 1 578 577 579 - 194 1 581 580 582 - 195 1 584 583 585 - 196 1 587 586 588 - 197 1 590 589 591 - 198 1 593 592 594 - 199 1 596 595 597 - 200 1 599 598 600 - 201 1 602 601 603 - 202 1 605 604 606 - 203 1 608 607 609 - 204 1 611 610 612 - 205 1 614 613 615 - 206 1 617 616 618 - 207 1 620 619 621 - 208 1 623 622 624 - 209 1 626 625 627 - 210 1 629 628 630 - 211 1 632 631 633 - 212 1 635 634 636 - 213 1 638 637 639 - 214 1 641 640 642 - 215 1 644 643 645 - 216 1 647 646 648 diff --git a/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/in.lmp b/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/in.lmp deleted file mode 100644 index 0c5596d14..000000000 --- a/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/in.lmp +++ /dev/null @@ -1,32 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.lmp -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi h2o-pimd+sc 32345 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/water_216.xyz b/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz deleted file mode 120000 index bb5244c41..000000000 --- a/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/data.lmp b/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/data.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/data.lmp rename to examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/data.lmp diff --git a/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/ice_96.xyz b/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/ice_96.xyz new file mode 120000 index 000000000..e14bc86be --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/ice_96.xyz @@ -0,0 +1 @@ +../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/in.lmp b/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/in.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/in.lmp rename to examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/in.lmp diff --git a/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/input.xml b/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/input.xml similarity index 100% rename from examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/input.xml rename to examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/input.xml diff --git a/examples/features/geometry_optimization/LBFGS/lammps_paracetamol/run.sh b/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/run.sh similarity index 100% rename from examples/features/geometry_optimization/LBFGS/lammps_paracetamol/run.sh rename to examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure_ice_Ih/run.sh diff --git a/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/input.xml b/examples/features/path_integral_molecular_dynamics/scpimd_liquid_water/input.xml similarity index 90% rename from examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/input.xml rename to examples/features/path_integral_molecular_dynamics/scpimd_liquid_water/input.xml index f8cfe92aa..d4c602a1c 100644 --- a/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/input.xml +++ b/examples/features/path_integral_molecular_dynamics/scpimd_liquid_water/input.xml @@ -8,7 +8,7 @@ 32415 - +
h2o-pimd+sc
@@ -17,7 +17,7 @@ 300 - + diff --git a/examples/features/path_integral_molecular_dynamics/scpimd_liquid_water/run.sh b/examples/features/path_integral_molecular_dynamics/scpimd_liquid_water/run.sh new file mode 100644 index 000000000..d3b6f5d1d --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/scpimd_liquid_water/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +driver='i-pi-driver -u -a h2o-pimd+sc -m qtip4pf' +sleep_time=4 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing DRIVER" +sleep ${sleep_time} + +${driver} & +echo "# DRIVER is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/path_integral_molecular_dynamics/scpimd_liquid_water/water_216.xyz b/examples/features/path_integral_molecular_dynamics/scpimd_liquid_water/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/scpimd_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz deleted file mode 120000 index bb5244c41..000000000 --- a/examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/ice_96.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/data.lmp b/examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/data.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/data.lmp rename to examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/data.lmp diff --git a/examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/ice_96.xyz b/examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/ice_96.xyz new file mode 120000 index 000000000..e14bc86be --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/ice_96.xyz @@ -0,0 +1 @@ +../../../init_files/ice_96.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/in.lmp b/examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/in.lmp similarity index 100% rename from examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/in.lmp rename to examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/in.lmp diff --git a/examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/input.xml b/examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/input.xml similarity index 100% rename from examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/input.xml rename to examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/input.xml diff --git a/examples/features/geometry_optimization/SD/lammps_h2o_molecule/run.sh b/examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/run.sh similarity index 100% rename from examples/features/geometry_optimization/SD/lammps_h2o_molecule/run.sh rename to examples/features/path_integral_molecular_dynamics/standard_constant_pressure_ice_Ih/run.sh diff --git a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/data.lmp b/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/data.lmp deleted file mode 100644 index 13c75e993..000000000 --- a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/data.lmp +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 7 3 1 -1.1128 5.59100000 1.96299999 13.47700000 - 8 3 2 0.5564 7.26500000 1.86400000 13.85100001 - 9 3 2 0.5564 5.00899999 3.55500000 13.91599999 - 10 4 1 -1.1128 1.06000000 2.06100000 21.71800001 - 11 4 2 0.5564 0.75700000 0.26100000 21.82000000 - 12 4 2 0.5564 0.21300001 3.01299999 23.04700000 - 13 5 1 -1.1128 1.20000000 1.33700000 29.00599999 - 14 5 2 0.5564 0.81800000 1.88399999 30.73200000 - 15 5 2 0.5564 2.88300001 1.82500000 29.01100000 - 16 6 1 -1.1128 1.33100001 1.38599999 34.30600001 - 17 6 2 0.5564 2.39200001 2.89799999 34.84600000 - 18 6 2 0.5564 0.81400000 0.53200001 35.83600000 - 19 7 1 -1.1128 31.45100000 10.20100000 0.72599999 - 20 7 2 0.5564 32.28199999 10.87699999 -0.75000000 - 21 7 2 0.5564 30.91999999 11.59399999 1.67700000 - 22 8 1 -1.1128 0.83600000 10.80800001 4.29800000 - 23 8 2 0.5564 0.30500000 10.64300001 2.79300000 - 24 8 2 0.5564 -0.35600001 10.33400000 5.52400000 - 25 9 1 -1.1128 34.38100001 5.97900000 9.19400000 - 26 9 2 0.5564 33.61600000 7.67300000 8.85700000 - 27 9 2 0.5564 35.11500000 5.25999999 7.61800001 - 28 10 1 -1.1128 33.21200000 6.48000000 24.27799999 - 29 10 2 0.5564 31.62400000 6.90800001 23.52100001 - 30 10 2 0.5564 32.54400000 4.99000000 24.98200000 - 31 11 1 -1.1128 1.99200000 9.00199999 26.86300000 - 32 11 2 0.5564 1.85600000 10.17500000 25.57899999 - 33 11 2 0.5564 0.51900000 8.09899999 26.38599999 - 34 12 1 -1.1128 2.05400000 8.66000000 32.51499999 - 35 12 2 0.5564 2.16699999 8.72700000 30.49400000 - 36 12 2 0.5564 2.37400001 10.51300000 33.03799999 - 37 13 1 -1.1128 3.40200000 16.63900001 3.00800000 - 38 13 2 0.5564 4.12700001 15.87200001 4.44600001 - 39 13 2 0.5564 2.90500001 18.33899999 3.15999999 - 40 14 1 -1.1128 4.22200000 15.44400000 8.07200000 - 41 14 2 0.5564 5.21100000 16.75600000 8.29900001 - 42 14 2 0.5564 2.56000000 15.49200001 8.86000000 - 43 15 1 -1.1128 2.83100000 9.24599999 16.48800000 - 44 15 2 0.5564 2.86900001 8.02300001 18.05000000 - 45 15 2 0.5564 3.96000000 8.46700001 15.15400000 - 46 16 1 -1.1128 5.56300000 6.00300000 20.90700000 - 47 16 2 0.5564 4.65300000 4.63800000 21.48000000 - 48 16 2 0.5564 6.40500000 6.20800000 22.52899999 - 49 17 1 -1.1128 2.08700001 13.37000000 22.91299999 - 50 17 2 0.5564 2.83200000 14.80400001 23.42200000 - 51 17 2 0.5564 1.43400000 13.50900000 21.19599999 - 52 18 1 -1.1128 3.36900000 17.88600000 25.10900001 - 53 18 2 0.5564 3.65500000 17.20000000 26.76599999 - 54 18 2 0.5564 4.77200001 18.97699999 24.49999999 - 55 19 1 -1.1128 34.76400000 20.80300000 0.94800001 - 56 19 2 0.5564 35.20999999 21.26700001 2.81599999 - 57 19 2 0.5564 35.96200001 21.72599999 0.13099999 - 58 20 1 -1.1128 2.83600000 24.17799999 15.22900000 - 59 20 2 0.5564 2.79500000 22.34599999 14.87600001 - 60 20 2 0.5564 2.41399999 24.11500000 17.13000001 - 61 21 1 -1.1128 33.00000000 24.48100000 15.23000000 - 62 21 2 0.5564 34.63999999 24.80400001 15.01299999 - 63 21 2 0.5564 32.40100000 25.76400000 14.29500001 - 64 22 1 -1.1128 0.40399999 26.77900001 23.39999999 - 65 22 2 0.5564 1.35300001 27.24800000 24.98700001 - 66 22 2 0.5564 1.54600001 28.05000000 22.31700001 - 67 23 1 -1.1128 34.22200000 21.38000000 25.41799999 - 68 23 2 0.5564 35.66899999 20.15100000 25.31700001 - 69 23 2 0.5564 32.96000000 21.18000000 23.99200000 - 70 24 1 -1.1128 33.25900000 17.43800000 32.48000000 - 71 24 2 0.5564 33.31399999 18.78200000 33.88300001 - 72 24 2 0.5564 32.74300001 18.18100001 30.87100000 - 73 25 1 -1.1128 4.46300000 21.97900000 3.93600000 - 74 25 2 0.5564 5.85600000 23.08400001 3.39999999 - 75 25 2 0.5564 3.98600000 22.18000000 5.60200000 - 76 26 1 -1.1128 6.25800000 25.85100001 8.52000000 - 77 26 2 0.5564 5.76700000 27.69300001 8.47600000 - 78 26 2 0.5564 7.20200001 25.50600000 10.18600000 - 79 27 1 -1.1128 0.60099999 29.73699999 12.74700001 - 80 27 2 0.5564 -0.68500000 30.84200000 12.34999999 - 81 27 2 0.5564 1.33600000 30.71600000 14.03099999 - 82 28 1 -1.1128 7.56300000 28.19100001 24.33300000 - 83 28 2 0.5564 9.20100000 28.82800000 24.68400000 - 84 28 2 0.5564 7.38100001 27.62100000 22.79900000 - 85 29 1 -1.1128 3.65300000 27.10900001 27.77200001 - 86 29 2 0.5564 5.12600000 27.01500000 26.77200001 - 87 29 2 0.5564 3.03099999 28.75600000 27.69800000 - 88 30 1 -1.1128 2.59600001 23.99100001 32.47600000 - 89 30 2 0.5564 2.87900000 24.79099999 30.85899999 - 90 30 2 0.5564 4.00300000 22.91299999 32.70099999 - 91 31 1 -1.1128 3.08300000 31.31700001 3.64399999 - 92 31 2 0.5564 4.13300000 30.58900001 2.53900001 - 93 31 2 0.5564 4.21800000 32.17300001 5.03700001 - 94 32 1 -1.1128 4.66100001 30.55500000 9.36799999 - 95 32 2 0.5564 3.18400001 29.84300000 10.13200000 - 96 32 2 0.5564 4.35800000 32.44800000 9.12600000 - 97 33 1 -1.1128 3.46499999 32.53700000 15.77800000 - 98 33 2 0.5564 5.07200000 31.81899999 15.90300000 - 99 33 2 0.5564 4.05500001 34.25699999 15.28400000 - 100 34 1 -1.1128 4.21500000 29.15299999 20.31700001 - 101 34 2 0.5564 3.65799999 30.17600000 18.84200000 - 102 34 2 0.5564 4.95899999 30.29100000 21.44900001 - 103 35 1 -1.1128 1.12600000 31.33300000 28.76800001 - 104 35 2 0.5564 2.39500000 31.12399999 29.92500000 - 105 35 2 0.5564 0.76800001 33.09199999 28.89799999 - 106 36 1 -1.1128 4.88100000 32.61600000 32.30200000 - 107 36 2 0.5564 6.58800000 32.91100000 31.72500001 - 108 36 2 0.5564 4.48599999 34.03700001 33.24900001 - 109 37 1 -1.1128 8.96200001 5.55600000 0.15100000 - 110 37 2 0.5564 9.65200000 6.99100001 0.85899999 - 111 37 2 0.5564 9.17300001 4.47700000 1.64500000 - 112 38 1 -1.1128 1.83300001 3.51799999 5.67900001 - 113 38 2 0.5564 2.88900000 2.73100000 6.78800000 - 114 38 2 0.5564 2.78900000 4.18700000 4.14700000 - 115 39 1 -1.1128 10.51000001 34.72599999 13.07300001 - 116 39 2 0.5564 11.91999999 34.11800000 11.91900001 - 117 39 2 0.5564 11.29500001 34.96800000 14.74100000 - 118 40 1 -1.1128 7.21200000 0.04199999 22.45399999 - 119 40 2 0.5564 6.92400000 0.47000000 24.17200000 - 120 40 2 0.5564 8.31900000 1.22799999 21.65300000 - 121 41 1 -1.1128 6.36500000 2.01000000 27.54400000 - 122 41 2 0.5564 5.95400000 3.58500000 26.85199999 - 123 41 2 0.5564 7.75800001 2.54900000 28.69600000 - 124 42 1 -1.1128 10.83300001 3.14000000 30.78699999 - 125 42 2 0.5564 12.69700001 2.97500000 30.86700000 - 126 42 2 0.5564 10.38899999 3.70000001 32.40399999 - 127 43 1 -1.1128 8.68400000 9.34200001 3.91200001 - 128 43 2 0.5564 6.98500000 9.25600001 4.77299999 - 129 43 2 0.5564 8.68400000 10.80899999 3.01100000 - 130 44 1 -1.1128 4.87299999 9.91900001 7.70700000 - 131 44 2 0.5564 3.69800000 9.77100000 6.19400000 - 132 44 2 0.5564 5.04700000 11.96100000 7.62400000 - 133 45 1 -1.1128 10.03099999 5.01800000 9.69900000 - 134 45 2 0.5564 9.67500001 3.38199999 10.34000000 - 135 45 2 0.5564 9.13200000 5.98700001 10.82500000 - 136 46 1 -1.1128 11.24599999 3.91800000 21.92900000 - 137 46 2 0.5564 12.61400001 2.77000000 22.34100000 - 138 46 2 0.5564 12.07300001 5.68600001 21.49699999 - 139 47 1 -1.1128 6.82500000 7.16400000 25.70799999 - 140 47 2 0.5564 8.03600000 8.37400001 25.98000001 - 141 47 2 0.5564 5.20600001 7.90000000 25.89099999 - 142 48 1 -1.1128 10.17099999 12.81100001 0.29500001 - 143 48 2 0.5564 10.03300000 12.81800000 -1.60900000 - 144 48 2 0.5564 9.87999999 14.49200001 0.48000000 - 145 49 1 -1.1128 8.19000000 17.40200000 1.25299999 - 146 49 2 0.5564 9.47199999 18.53100000 1.25299999 - 147 49 2 0.5564 6.35100000 17.81700000 1.56800001 - 148 50 1 -1.1128 11.23300000 16.18800001 8.29900001 - 149 50 2 0.5564 10.29100000 17.68900000 8.16600001 - 150 50 2 0.5564 12.76800001 17.12300001 8.73299999 - 151 51 1 -1.1128 6.38599999 8.00199999 12.84600000 - 152 51 2 0.5564 7.70099999 8.89600000 13.65500000 - 153 51 2 0.5564 5.59100000 8.87699999 11.51900000 - 154 52 1 -1.1128 8.18400001 10.41900000 18.84799999 - 155 52 2 0.5564 9.49800000 9.43400000 19.90500001 - 156 52 2 0.5564 6.88200000 9.02699999 18.94800001 - 157 53 1 -1.1128 10.80600000 14.43100000 21.32799999 - 158 53 2 0.5564 9.17700001 13.53100000 20.67000000 - 159 53 2 0.5564 11.34400000 15.69600000 20.44800000 - 160 54 1 -1.1128 9.23700000 13.92800000 30.34100000 - 161 54 2 0.5564 10.77900001 14.83900000 30.52199999 - 162 54 2 0.5564 9.96500000 13.19199999 28.89900000 - 163 55 1 -1.1128 10.91800000 21.70700000 1.86400000 - 164 55 2 0.5564 10.28000000 23.44900001 2.27900000 - 165 55 2 0.5564 12.70799999 21.45600000 1.74900000 - 166 56 1 -1.1128 9.35300001 16.12500000 13.92699999 - 167 56 2 0.5564 9.93799999 17.59399999 14.61800001 - 168 56 2 0.5564 9.51799999 16.36000001 12.24400000 - 169 57 1 -1.1128 10.37099999 11.10700000 14.26800000 - 170 57 2 0.5564 9.64399999 10.40600001 15.85899999 - 171 57 2 0.5564 9.43400000 12.52300000 14.11699999 - 172 58 1 -1.1128 3.35100000 22.76899999 20.19599999 - 173 58 2 0.5564 2.05500001 23.68600001 21.50300001 - 174 58 2 0.5564 2.45200000 21.40100000 19.41300000 - 175 59 1 -1.1128 6.83600000 21.32900000 23.19899999 - 176 59 2 0.5564 8.24900001 20.84799999 22.32000001 - 177 59 2 0.5564 5.66800001 21.84099999 21.88600000 - 178 60 1 -1.1128 4.60399999 15.64900000 30.04300000 - 179 60 2 0.5564 6.45300001 15.21699999 30.20700000 - 180 60 2 0.5564 3.82200001 14.76199999 31.56200000 - 181 61 1 -1.1128 7.12500000 19.97600001 9.42100001 - 182 61 2 0.5564 5.91800000 20.45300001 10.72999999 - 183 61 2 0.5564 8.09899999 21.49600001 9.49100000 - 184 62 1 -1.1128 9.06299999 25.91200001 13.18600000 - 185 62 2 0.5564 10.34999999 26.57199999 12.36700001 - 186 62 2 0.5564 9.67999999 24.36700001 13.69700001 - 187 63 1 -1.1128 8.02200000 22.34299999 17.04199999 - 188 63 2 0.5564 9.14400000 23.36700001 18.07399999 - 189 63 2 0.5564 6.56200000 23.46200000 16.85199999 - 190 64 1 -1.1128 10.76199999 26.28499999 19.96299999 - 191 64 2 0.5564 11.03600000 27.96599999 20.53800000 - 192 64 2 0.5564 11.07800000 25.40100000 21.45600000 - 193 65 1 -1.1128 9.15800000 22.90199999 28.39100000 - 194 65 2 0.5564 8.21900000 23.52800001 27.08499999 - 195 65 2 0.5564 8.08900000 21.76000000 29.50900000 - 196 66 1 -1.1128 6.21900000 20.15800000 31.92100000 - 197 66 2 0.5564 5.63500000 18.51099999 31.16100000 - 198 66 2 0.5564 7.53000000 19.62400000 33.07100000 - 199 67 1 -1.1128 11.19100001 31.50900000 2.61700000 - 200 67 2 0.5564 10.46000001 32.21399999 4.10800000 - 201 67 2 0.5564 13.17600000 31.75099999 2.57700000 - 202 68 1 -1.1128 4.74799999 0.05500001 8.60500000 - 203 68 2 0.5564 5.38000000 0.51700000 10.18300000 - 204 68 2 0.5564 6.05000000 -0.30600001 7.48000000 - 205 69 1 -1.1128 8.69500000 30.80899999 15.73100000 - 206 69 2 0.5564 9.18899999 32.10300000 14.49500000 - 207 69 2 0.5564 8.44699999 29.06900000 14.86800000 - 208 70 1 -1.1128 10.12799999 31.40200000 20.76599999 - 209 70 2 0.5564 9.45600000 30.90500001 19.15500000 - 210 70 2 0.5564 9.01999999 32.73100000 21.41500000 - 211 71 1 -1.1128 12.23800001 30.16200000 25.83699999 - 212 71 2 0.5564 11.41799999 30.90800001 27.10999999 - 213 71 2 0.5564 12.39600001 31.33100001 24.67800000 - 214 72 1 -1.1128 10.39500000 32.53700000 30.62400000 - 215 72 2 0.5564 11.04199999 34.33899999 30.75099999 - 216 72 2 0.5564 11.37800001 31.48599999 31.53800000 - 217 73 1 -1.1128 10.43800000 3.62599999 5.08700001 - 218 73 2 0.5564 12.43500001 4.08200000 5.13600000 - 219 73 2 0.5564 9.82200001 4.28400000 6.68100000 - 220 74 1 -1.1128 14.76199999 3.40100000 13.77599999 - 221 74 2 0.5564 16.51799999 3.82400000 13.37600000 - 222 74 2 0.5564 13.75200000 4.75700000 12.96400000 - 223 75 1 -1.1128 12.38199999 1.01200001 17.64300001 - 224 75 2 0.5564 13.34599999 1.99700000 16.44400000 - 225 75 2 0.5564 11.93100000 2.13300000 18.99800001 - 226 76 1 -1.1128 15.27799999 1.29300000 24.55900000 - 227 76 2 0.5564 16.07100000 0.94600000 26.36500000 - 228 76 2 0.5564 15.79399999 0.19899999 23.49900000 - 229 77 1 -1.1128 22.22600000 31.62700000 24.71199999 - 230 77 2 0.5564 23.33800001 32.59500000 23.87600001 - 231 77 2 0.5564 22.16100000 30.05300000 24.13200000 - 232 78 1 -1.1128 15.63999999 1.84700001 32.71700000 - 233 78 2 0.5564 17.48800000 2.47300000 31.87400000 - 234 78 2 0.5564 16.40300001 0.86900001 34.26700001 - 235 79 1 -1.1128 14.85800001 10.19899999 2.75400001 - 236 79 2 0.5564 13.36000001 10.71199999 2.28199999 - 237 79 2 0.5564 14.56000000 9.31600000 4.55900000 - 238 80 1 -1.1128 15.71700000 8.46900000 10.73900000 - 239 80 2 0.5564 17.32300000 9.58100000 10.87500000 - 240 80 2 0.5564 14.57400000 9.63100000 10.22099999 - 241 81 1 -1.1128 15.24800000 10.39800000 16.52500001 - 242 81 2 0.5564 16.32400001 9.18100001 16.14899999 - 243 81 2 0.5564 14.17200000 10.48800000 15.09800001 - 244 82 1 -1.1128 13.22600000 8.43800000 20.80100001 - 245 82 2 0.5564 14.04300000 8.99600000 19.29500001 - 246 82 2 0.5564 14.66100001 7.80200000 22.09300000 - 247 83 1 -1.1128 10.17300001 10.96100000 25.87500000 - 248 83 2 0.5564 11.47700000 10.22300000 26.94000000 - 249 83 2 0.5564 11.26900000 10.73800000 24.34299999 - 250 84 1 -1.1128 12.79200000 7.73699999 29.17300001 - 251 84 2 0.5564 12.19899999 6.03799999 29.47499999 - 252 84 2 0.5564 14.42700000 7.44999999 29.61700000 - 253 85 1 -1.1128 15.18000000 19.49800000 3.57800000 - 254 85 2 0.5564 14.88300001 17.59600001 4.08000001 - 255 85 2 0.5564 16.75400001 19.57899999 2.62599999 - 256 86 1 -1.1128 12.51700000 11.09300000 7.70099999 - 257 86 2 0.5564 12.22400001 12.77800000 7.55500000 - 258 86 2 0.5564 11.15000000 10.39299999 7.05700000 - 259 87 1 -1.1128 16.26600000 16.27099999 10.75800001 - 260 87 2 0.5564 16.50700001 15.79500000 12.76800001 - 261 87 2 0.5564 17.72500001 16.97699999 10.29200001 - 262 88 1 -1.1128 14.06900000 18.39900001 18.89700000 - 263 88 2 0.5564 15.51300000 17.52300000 18.15500000 - 264 88 2 0.5564 14.95800001 18.70900000 20.67300000 - 265 89 1 -1.1128 14.09899999 15.48000000 25.51000001 - 266 89 2 0.5564 13.69800000 16.87200001 26.93799999 - 267 89 2 0.5564 12.56700000 15.37900000 24.44400000 - 268 90 1 -1.1128 13.30900000 17.57400000 30.29200001 - 269 90 2 0.5564 14.93700001 16.93399999 30.81000000 - 270 90 2 0.5564 13.96900001 19.49400000 30.01200001 - 271 91 1 -1.1128 18.37099999 23.25699999 0.92500000 - 272 91 2 0.5564 19.47899999 23.48000000 2.32099999 - 273 91 2 0.5564 19.08700001 24.32499999 -0.36900000 - 274 92 1 -1.1128 12.10000000 21.72999999 11.35500000 - 275 92 2 0.5564 13.14100001 22.28700000 12.74300001 - 276 92 2 0.5564 13.46700001 22.23600000 10.24400000 - 277 93 1 -1.1128 12.16300001 23.29000000 23.59699999 - 278 93 2 0.5564 11.32400001 22.73600001 24.94900000 - 279 93 2 0.5564 13.88200000 22.87200001 23.84000001 - 280 94 1 -1.1128 20.17300001 26.76100001 22.62800000 - 281 94 2 0.5564 20.20600001 26.53200001 20.79200000 - 282 94 2 0.5564 21.55600000 25.74200000 23.38899999 - 283 95 1 -1.1128 16.70099999 21.16500000 22.60500000 - 284 95 2 0.5564 18.02800000 20.68600001 23.84799999 - 285 95 2 0.5564 17.10400000 22.86599999 21.94900000 - 286 96 1 -1.1128 11.39100000 26.46099999 33.70499999 - 287 96 2 0.5564 9.84099999 27.19199999 34.04800001 - 288 96 2 0.5564 11.77599999 25.53999999 35.24300000 - 289 97 1 -1.1128 9.89799999 25.98900000 4.55300001 - 290 97 2 0.5564 8.90199999 26.13099999 6.03900000 - 291 97 2 0.5564 10.28700000 27.80600000 4.37600000 - 292 98 1 -1.1128 14.30800000 26.96000000 10.87699999 - 293 98 2 0.5564 15.30200000 27.40500000 12.17300001 - 294 98 2 0.5564 15.46300000 26.15100000 9.63299999 - 295 99 1 -1.1128 13.43300000 22.96000000 16.90400000 - 296 99 2 0.5564 13.40900000 24.13099999 18.13200000 - 297 99 2 0.5564 13.62400000 21.19100001 17.52000000 - 298 100 1 -1.1128 16.40900000 26.76800001 26.87500000 - 299 100 2 0.5564 17.58999999 26.98700001 25.43100000 - 300 100 2 0.5564 14.75099999 27.70300000 26.23000000 - 301 101 1 -1.1128 14.40500000 22.73299999 29.89200000 - 302 101 2 0.5564 15.42300000 23.07900000 28.49400000 - 303 101 2 0.5564 12.82600001 23.25900000 29.41600000 - 304 102 1 -1.1128 6.90500001 29.40800000 0.74900000 - 305 102 2 0.5564 8.42800001 30.48300000 1.56700000 - 306 102 2 0.5564 6.35300001 30.81400000 -0.44400000 - 307 103 1 -1.1128 9.18899999 34.15900001 6.50900000 - 308 103 2 0.5564 10.19800000 34.19300000 8.00199999 - 309 103 2 0.5564 9.89000001 35.69200000 5.78500000 - 310 104 1 -1.1128 14.25600001 32.31600000 9.36900000 - 311 104 2 0.5564 15.73299999 32.86700000 9.48599999 - 312 104 2 0.5564 14.75400001 30.67000000 10.09000000 - 313 105 1 -1.1128 14.71400000 30.84099999 16.51600000 - 314 105 2 0.5564 13.74799999 29.55099999 17.27900000 - 315 105 2 0.5564 13.21800000 31.93300001 16.61400001 - 316 106 1 -1.1128 18.40900000 33.64100000 20.61100001 - 317 106 2 0.5564 19.60099999 32.27400001 21.11500000 - 318 106 2 0.5564 17.36000001 32.65500000 19.51799999 - 319 107 1 -1.1128 16.06200001 28.63800000 32.20700000 - 320 107 2 0.5564 14.64800000 27.95800001 33.25299999 - 321 107 2 0.5564 15.75200000 28.01400000 30.52199999 - 322 108 1 -1.1128 16.20000000 30.89499999 1.47300000 - 323 108 2 0.5564 16.62599999 29.96800000 -0.13000001 - 324 108 2 0.5564 17.16699999 29.83300001 2.92699999 - 325 109 1 -1.1128 20.27799999 3.52899999 6.04800001 - 326 109 2 0.5564 20.97699999 3.61100001 4.57500001 - 327 109 2 0.5564 21.31200000 4.51300000 7.25100000 - 328 110 1 -1.1128 23.07900000 5.77800000 10.40800000 - 329 110 2 0.5564 24.65000001 6.25900000 10.83800000 - 330 110 2 0.5564 22.34200001 7.60900000 10.17799999 - 331 111 1 -1.1128 19.58100000 2.03099999 12.10999999 - 332 111 2 0.5564 19.03900000 1.08200000 10.44000000 - 333 111 2 0.5564 21.14100001 2.99100001 11.85100001 - 334 112 1 -1.1128 22.00500001 3.22300000 23.17799999 - 335 112 2 0.5564 21.42899999 4.09000000 24.55399999 - 336 112 2 0.5564 20.65400001 1.79099999 22.71100001 - 337 113 1 -1.1128 16.63000000 6.42200000 23.79200000 - 338 113 2 0.5564 16.21900000 4.80400001 24.40600001 - 339 113 2 0.5564 17.06600001 7.12799999 25.28199999 - 340 114 1 -1.1128 21.67599999 5.56400001 28.15800000 - 341 114 2 0.5564 20.65799999 6.71700000 29.18499999 - 342 114 2 0.5564 23.41300000 5.82800000 28.99600000 - 343 115 1 -1.1128 15.25699999 5.26500000 5.62599999 - 344 115 2 0.5564 16.91400000 4.51900000 5.48999999 - 345 115 2 0.5564 15.14400000 6.15000000 6.97200000 - 346 116 1 -1.1128 20.13700000 11.08200000 10.43700000 - 347 116 2 0.5564 20.02100000 10.94700000 8.73299999 - 348 116 2 0.5564 21.02500000 12.55500000 10.85300000 - 349 117 1 -1.1128 23.08900000 14.62700000 12.43700000 - 350 117 2 0.5564 24.71600000 15.25400000 12.73600001 - 351 117 2 0.5564 23.28400000 13.22799999 13.65300000 - 352 118 1 -1.1128 24.08300000 12.64900000 22.56600000 - 353 118 2 0.5564 22.39700000 12.66300000 23.04199999 - 354 118 2 0.5564 24.90100001 13.85100001 23.56499999 - 355 119 1 -1.1128 17.86500001 7.90899999 30.03600000 - 356 119 2 0.5564 17.50900000 8.04499999 31.98200000 - 357 119 2 0.5564 18.07800000 9.58200001 29.31799999 - 358 120 1 -1.1128 18.82400000 8.48599999 0.10400000 - 359 120 2 0.5564 19.99700000 10.19100001 -0.05700000 - 360 120 2 0.5564 17.07700001 8.99800001 0.77900001 - 361 121 1 -1.1128 20.12200000 9.14300000 5.34299999 - 362 121 2 0.5564 19.37300000 8.81899999 3.82100000 - 363 121 2 0.5564 21.99800001 8.77599999 5.12799999 - 364 122 1 -1.1128 16.41300000 14.45900000 5.85499999 - 365 122 2 0.5564 15.53599999 13.00700000 5.23899999 - 366 122 2 0.5564 16.00599999 14.72500001 7.73699999 - 367 123 1 -1.1128 17.56099999 15.06600001 15.65400001 - 368 123 2 0.5564 17.57500001 13.39800000 16.05500001 - 369 123 2 0.5564 18.97800000 15.82800000 16.39999999 - 370 124 1 -1.1128 26.37400001 17.04700000 24.81700000 - 371 124 2 0.5564 27.98300000 17.09800001 25.63200001 - 372 124 2 0.5564 25.62900001 18.75099999 24.91900001 - 373 125 1 -1.1128 19.78400000 12.96000000 28.70600000 - 374 125 2 0.5564 21.66199999 13.05500001 28.87100000 - 375 125 2 0.5564 19.54500000 14.06999999 27.14300000 - 376 126 1 -1.1128 17.89099999 16.73299999 32.49900000 - 377 126 2 0.5564 18.32700000 15.24000000 31.27700001 - 378 126 2 0.5564 18.63299999 18.33500001 31.69300001 - 379 127 1 -1.1128 23.73299999 23.02399999 1.66300000 - 380 127 2 0.5564 24.80000000 24.05199999 2.77599999 - 381 127 2 0.5564 24.69300001 22.61800001 0.19800000 - 382 128 1 -1.1128 20.78900000 18.44000000 9.44299999 - 383 128 2 0.5564 20.76599999 17.25699999 7.88100000 - 384 128 2 0.5564 21.89600000 17.34500000 10.38500001 - 385 129 1 -1.1128 21.57400000 17.49299999 17.83800000 - 386 129 2 0.5564 20.59699999 18.95500001 17.21800000 - 387 129 2 0.5564 22.53800000 16.87400000 16.25100000 - 388 130 1 -1.1128 19.16800000 14.74799999 24.13099999 - 389 130 2 0.5564 19.71100001 16.39000000 23.71199999 - 390 130 2 0.5564 17.42899999 14.69500000 24.40300001 - 391 131 1 -1.1128 22.14899999 20.19800000 24.97699999 - 392 131 2 0.5564 21.63900001 20.92400000 26.48599999 - 393 131 2 0.5564 22.65600000 21.65700001 24.41099999 - 394 132 1 -1.1128 20.56499999 20.79200000 29.60000001 - 395 132 2 0.5564 22.26399999 20.40900000 30.21399999 - 396 132 2 0.5564 20.54800000 22.40800000 30.59699999 - 397 133 1 -1.1128 20.80200000 26.54699999 9.61499999 - 398 133 2 0.5564 20.09899999 27.98399999 8.33800001 - 399 133 2 0.5564 21.27700001 27.53900001 11.32499999 - 400 134 1 -1.1128 16.28300000 23.58900001 7.77900001 - 401 134 2 0.5564 16.09300000 21.97300001 6.71199999 - 402 134 2 0.5564 17.90100001 22.97100000 8.15400000 - 403 135 1 -1.1128 18.46900000 29.79799999 13.56800001 - 404 135 2 0.5564 19.71199999 31.21600000 13.50600000 - 405 135 2 0.5564 16.87200001 30.34299999 14.39600001 - 406 136 1 -1.1128 18.79000001 21.71199999 16.06000000 - 407 136 2 0.5564 19.87800000 23.09000000 16.48500001 - 408 136 2 0.5564 17.20100000 22.32600000 15.81899999 - 409 137 1 -1.1128 21.74700001 26.08400001 16.34900001 - 410 137 2 0.5564 20.78300001 27.02100000 15.29999999 - 411 137 2 0.5564 22.70499999 27.32799999 17.20600001 - 412 138 1 -1.1128 20.76899999 26.21100000 32.05000000 - 413 138 2 0.5564 21.48800000 27.40399999 33.32799999 - 414 138 2 0.5564 18.98900000 26.71000000 32.14500001 - 415 139 1 -1.1128 19.82000000 29.18100001 5.55900000 - 416 139 2 0.5564 20.99100001 29.50900000 4.10900001 - 417 139 2 0.5564 19.43100000 31.01800000 6.22099999 - 418 140 1 -1.1128 19.24000000 33.86700000 7.99300000 - 419 140 2 0.5564 19.10700000 35.03900000 6.60399999 - 420 140 2 0.5564 20.69700001 33.67100000 9.06299999 - 421 141 1 -1.1128 22.51099999 34.97600001 15.79300000 - 422 141 2 0.5564 23.71600000 36.16300001 16.60300000 - 423 141 2 0.5564 21.69900000 36.15000000 14.46700001 - 424 142 1 -1.1128 22.62199999 30.28400000 19.06900000 - 425 142 2 0.5564 22.04899999 31.35100000 17.72500001 - 426 142 2 0.5564 24.41099999 30.77299999 19.57599999 - 427 143 1 -1.1128 18.63900001 33.61100001 28.36900000 - 428 143 2 0.5564 18.22600000 32.15900001 29.10300000 - 429 143 2 0.5564 19.90600000 33.00800000 27.15800000 - 430 144 1 -1.1128 22.52000000 1.32499999 31.92600001 - 431 144 2 0.5564 22.80300000 2.66800001 30.79600000 - 432 144 2 0.5564 21.04499999 0.42499999 31.12200000 - 433 145 1 -1.1128 21.75400001 3.78900000 1.15900001 - 434 145 2 0.5564 22.08499999 2.78500000 -0.18000000 - 435 145 2 0.5564 20.85000000 5.17500000 0.61000000 - 436 146 1 -1.1128 28.45699999 5.53900001 12.13300000 - 437 146 2 0.5564 29.48900001 4.39000000 11.18200000 - 438 146 2 0.5564 29.16100000 7.13099999 12.58700000 - 439 147 1 -1.1128 22.49500000 5.96599999 17.32400001 - 440 147 2 0.5564 24.37700000 5.37900000 17.39299999 - 441 147 2 0.5564 21.90600000 5.49100000 18.85700000 - 442 148 1 -1.1128 28.12799999 3.30400000 22.28700000 - 443 148 2 0.5564 28.12300001 2.99899999 20.49100000 - 444 148 2 0.5564 26.53299999 3.35500000 22.87600001 - 445 149 1 -1.1128 28.37800001 10.45500000 27.26600000 - 446 149 2 0.5564 30.01900001 10.29200001 28.05100000 - 447 149 2 0.5564 28.63500000 10.03900000 25.46300000 - 448 150 1 -1.1128 27.03099999 8.35300001 34.80600000 - 449 150 2 0.5564 26.11600001 9.98399999 34.57100001 - 450 150 2 0.5564 28.68500000 8.95100001 34.73900000 - 451 151 1 -1.1128 24.95100001 8.15999999 4.45399999 - 452 151 2 0.5564 25.93000001 9.61600000 5.15999999 - 453 151 2 0.5564 25.94700000 7.99400001 2.72400000 - 454 152 1 -1.1128 26.93700001 12.43599999 6.86900001 - 455 152 2 0.5564 25.49200001 13.28400000 6.70799999 - 456 152 2 0.5564 27.68900000 13.33199999 8.26600000 - 457 153 1 -1.1128 23.36500000 11.21399999 16.93300001 - 458 153 2 0.5564 22.24700000 9.74399999 16.78900000 - 459 153 2 0.5564 23.26399999 12.03500000 18.53900001 - 460 154 1 -1.1128 28.32099999 8.75900000 22.15800000 - 461 154 2 0.5564 27.66199999 6.89499999 22.48200001 - 462 154 2 0.5564 26.97100000 9.71000000 21.90199999 - 463 155 1 -1.1128 27.07100000 6.10900001 29.55500000 - 464 155 2 0.5564 27.59100000 7.66300000 28.85700000 - 465 155 2 0.5564 27.30400000 6.32000001 31.26100000 - 466 156 1 -1.1128 22.47400000 11.70400001 34.63999999 - 467 156 2 0.5564 22.75200000 13.30400000 35.58400000 - 468 156 2 0.5564 22.84000001 12.09000000 33.03000001 - 469 157 1 -1.1128 21.65600000 14.97100000 5.61499999 - 470 157 2 0.5564 21.68999999 15.86000000 3.97699999 - 471 157 2 0.5564 19.96400000 14.22500000 5.77400000 - 472 158 1 -1.1128 28.53900001 21.49200001 9.82000000 - 473 158 2 0.5564 27.28800001 22.18100001 8.68800000 - 474 158 2 0.5564 28.06500000 22.42000000 11.60200000 - 475 159 1 -1.1128 28.36399999 16.01999999 11.10900001 - 476 159 2 0.5564 30.03300000 16.64900000 12.08900000 - 477 159 2 0.5564 28.45600000 17.44000000 10.08200000 - 478 160 1 -1.1128 0.05400000 13.68600001 18.10300000 - 479 160 2 0.5564 -1.71400000 12.92800000 18.84099999 - 480 160 2 0.5564 1.00800000 12.42899999 17.38300000 - 481 161 1 -1.1128 24.63600001 12.89400001 29.95700000 - 482 161 2 0.5564 25.90600000 13.91400000 31.18300000 - 483 161 2 0.5564 25.64100000 11.60900000 29.16200000 - 484 162 1 -1.1128 21.54800000 17.25000000 0.74900000 - 485 162 2 0.5564 21.84300000 19.02600000 0.90500001 - 486 162 2 0.5564 20.38500001 16.71600000 -0.69700001 - 487 163 1 -1.1128 26.09499999 27.27400001 4.52000000 - 488 163 2 0.5564 27.88900000 26.45800000 4.50500000 - 489 163 2 0.5564 25.64800000 26.96999999 6.16500000 - 490 164 1 -1.1128 23.61000000 22.51499999 8.00800000 - 491 164 2 0.5564 22.65300000 21.18700000 8.73900000 - 492 164 2 0.5564 22.28600000 24.09499999 8.44400000 - 493 165 1 -1.1128 27.35500000 18.92900000 18.18000000 - 494 165 2 0.5564 27.20000000 20.34900001 17.15500000 - 495 165 2 0.5564 25.57899999 18.32200000 18.77000000 - 496 166 1 -1.1128 26.76500001 23.63299999 14.44400000 - 497 166 2 0.5564 27.44100000 25.29800000 13.65099999 - 498 166 2 0.5564 25.08600000 24.25600001 14.74900000 - 499 167 1 -1.1128 31.47800001 20.76899999 20.98600000 - 500 167 2 0.5564 30.44000000 22.50900000 21.13499999 - 501 167 2 0.5564 30.56700000 19.65600000 20.04300000 - 502 168 1 -1.1128 24.81199999 20.41200000 32.66800001 - 503 168 2 0.5564 26.24199999 21.47800001 31.87400000 - 504 168 2 0.5564 25.78699999 19.02300001 33.15800000 - 505 169 1 -1.1128 22.10500001 29.07600000 0.92800000 - 506 169 2 0.5564 23.29599999 27.92299999 1.73900000 - 507 169 2 0.5564 22.62300000 30.99400001 0.88200000 - 508 170 1 -1.1128 29.57199999 31.25600001 8.62599999 - 509 170 2 0.5564 30.79500000 30.20299999 7.73600001 - 510 170 2 0.5564 28.27700001 31.51900000 7.25999999 - 511 171 1 -1.1128 31.81700000 34.84300000 18.28300000 - 512 171 2 0.5564 32.43800000 34.38899999 16.47400000 - 513 171 2 0.5564 32.74300001 36.42200000 18.34100000 - 514 172 1 -1.1128 27.91500001 25.60099999 19.03300000 - 515 172 2 0.5564 29.35800000 26.56099999 19.19000000 - 516 172 2 0.5564 28.14800001 24.42899999 17.53000000 - 517 173 1 -1.1128 24.54800000 24.65400001 24.02500000 - 518 173 2 0.5564 25.52800001 25.63500000 22.82400000 - 519 173 2 0.5564 25.29999999 25.20000000 25.64500000 - 520 174 1 -1.1128 28.53999999 22.92200000 30.37000000 - 521 174 2 0.5564 27.41399999 24.09600000 29.78100000 - 522 174 2 0.5564 29.67400000 23.91400000 31.87299999 - 523 175 1 -1.1128 24.96900001 33.62300000 1.01400000 - 524 175 2 0.5564 26.52100001 33.05800000 1.51799999 - 525 175 2 0.5564 24.99000000 34.32200000 -0.68299999 - 526 176 1 -1.1128 23.07500000 32.17099999 11.32400001 - 527 176 2 0.5564 23.31600000 32.77500000 13.09700000 - 528 176 2 0.5564 24.46000001 33.20299999 10.66199999 - 529 177 1 -1.1128 27.49699999 2.73600001 17.22400001 - 530 177 2 0.5564 28.39700000 3.41500000 15.71500001 - 531 177 2 0.5564 28.23400001 1.23300000 17.41200000 - 532 178 1 -1.1128 26.36900000 33.06000000 22.07700001 - 533 178 2 0.5564 26.17000001 34.74600000 22.26399999 - 534 178 2 0.5564 27.59200000 32.40399999 23.32099999 - 535 179 1 -1.1128 30.22099999 30.95000000 25.84300000 - 536 179 2 0.5564 30.30500000 29.03799999 26.20800000 - 537 179 2 0.5564 30.36300001 31.97900000 27.41399999 - 538 180 1 -1.1128 24.97300001 26.73200000 28.60700001 - 539 180 2 0.5564 25.38500001 28.36900000 29.24800000 - 540 180 2 0.5564 23.33000000 26.59699999 29.23400001 - 541 181 1 -1.1128 32.16500000 4.85700000 2.25800000 - 542 181 2 0.5564 32.41700001 6.19500001 1.15700000 - 543 181 2 0.5564 32.61499999 3.72700000 1.11200000 - 544 182 1 -1.1128 28.06699999 3.53299999 5.21699999 - 545 182 2 0.5564 26.96000000 4.44699999 4.15800000 - 546 182 2 0.5564 29.87500000 3.86300000 4.44800000 - 547 183 1 -1.1128 33.27900000 2.78200000 13.02800000 - 548 183 2 0.5564 33.70799999 3.95500001 11.81700000 - 549 183 2 0.5564 33.65600000 3.54500000 14.63100000 - 550 184 1 -1.1128 34.27799999 4.94400001 17.49200001 - 551 184 2 0.5564 33.43800000 6.56300000 17.87600001 - 552 184 2 0.5564 34.90600000 4.45200000 18.99499999 - 553 185 1 -1.1128 32.36300001 1.90800001 26.09199999 - 554 185 2 0.5564 31.94099999 1.68299999 24.26800000 - 555 185 2 0.5564 33.85000000 1.39000000 26.90400000 - 556 186 1 -1.1128 27.98200000 0.41799999 28.24100000 - 557 186 2 0.5564 27.51600000 2.08000001 28.30900000 - 558 186 2 0.5564 29.59300001 0.17600000 27.29900001 - 559 187 1 -1.1128 28.84500000 14.67200001 2.72400000 - 560 187 2 0.5564 27.96299999 13.93000001 4.13900000 - 561 187 2 0.5564 30.38599999 15.71400000 3.37900000 - 562 188 1 -1.1128 28.08300000 10.61800001 14.29800000 - 563 188 2 0.5564 28.62300000 12.15999999 13.29300000 - 564 188 2 0.5564 26.48599999 11.01500000 15.37900000 - 565 189 1 -1.1128 33.86700000 10.54500000 13.30600001 - 566 189 2 0.5564 35.16500000 9.61200000 13.81000000 - 567 189 2 0.5564 33.61499999 10.27000001 11.51300000 - 568 190 1 -1.1128 31.79000001 9.69600000 18.22300000 - 569 190 2 0.5564 30.48400000 9.33400000 19.42100001 - 570 190 2 0.5564 30.83399999 10.09600000 16.92900000 - 571 191 1 -1.1128 30.14100001 15.00599999 21.53200001 - 572 191 2 0.5564 28.56499999 15.59399999 22.09899999 - 573 191 2 0.5564 30.94200000 14.25299999 23.07700001 - 574 192 1 -1.1128 32.79799999 10.73200000 30.67999999 - 575 192 2 0.5564 34.07300001 9.52800001 30.79900000 - 576 192 2 0.5564 32.99100001 11.51200000 28.98300000 - 577 193 1 -1.1128 33.65200000 16.26500000 5.08600000 - 578 193 2 0.5564 35.39900001 16.23899999 4.72999999 - 579 193 2 0.5564 33.50300001 17.93900000 5.63100000 - 580 194 1 -1.1128 31.94700000 10.79900000 7.94300000 - 581 194 2 0.5564 29.89400001 10.54900000 7.61899999 - 582 194 2 0.5564 32.27099999 12.41399999 7.07500000 - 583 195 1 -1.1128 0.32900000 15.51600000 11.74600000 - 584 195 2 0.5564 -0.44600001 14.24900001 12.93900000 - 585 195 2 0.5564 -0.68500000 17.01800000 11.93500000 - 586 196 1 -1.1128 4.26200000 19.16500000 14.30800000 - 587 196 2 0.5564 3.57899999 17.69100000 14.91999999 - 588 196 2 0.5564 5.72299999 19.18300000 15.20400000 - 589 197 1 -1.1128 32.99499999 13.54600001 25.94800001 - 590 197 2 0.5564 32.16699999 15.06000000 26.78699999 - 591 197 2 0.5564 34.42499999 13.80000000 25.00700000 - 592 198 1 -1.1128 1.77299999 13.52400000 34.03700001 - 593 198 2 0.5564 0.22700001 14.40900000 33.44600001 - 594 198 2 0.5564 2.16699999 14.67000000 35.51099999 - 595 199 1 -1.1128 33.02900000 20.52899999 7.24700000 - 596 199 2 0.5564 34.38800000 21.41399999 8.00300000 - 597 199 2 0.5564 31.45100000 20.83100000 8.18200000 - 598 200 1 -1.1128 2.03700001 24.25000000 10.25100000 - 599 200 2 0.5564 3.74300001 25.00800000 9.87600001 - 600 200 2 0.5564 1.89400001 25.04300000 11.90300000 - 601 201 1 -1.1128 32.75300000 19.25900000 13.97600001 - 602 201 2 0.5564 32.79200000 20.88600000 13.79200000 - 603 201 2 0.5564 34.33400000 18.79900000 14.97600001 - 604 202 1 -1.1128 0.39600001 18.67300000 18.69900000 - 605 202 2 0.5564 -1.21100000 18.95000000 19.12700001 - 606 202 2 0.5564 0.46900000 16.97699999 18.43599999 - 607 203 1 -1.1128 30.85499999 18.37000000 27.95899999 - 608 203 2 0.5564 29.75900000 19.68100000 28.68999999 - 609 203 2 0.5564 32.10300000 19.47700000 26.76300000 - 610 204 1 -1.1128 27.72299999 15.99200000 33.09100001 - 611 204 2 0.5564 29.39000000 16.42300000 32.19199999 - 612 204 2 0.5564 27.80100001 15.85899999 34.80400001 - 613 205 1 -1.1128 31.06800000 27.89499999 3.34800000 - 614 205 2 0.5564 32.51700000 27.82500000 4.61000000 - 615 205 2 0.5564 31.52899999 29.45900000 2.32400001 - 616 206 1 -1.1128 35.03900000 28.00800000 6.66300000 - 617 206 2 0.5564 35.96599999 26.93399999 7.68299999 - 618 206 2 0.5564 36.05500001 28.33600000 5.33600000 - 619 207 1 -1.1128 29.35600001 28.19599999 13.02500000 - 620 207 2 0.5564 29.20999999 29.33500001 14.58900001 - 621 207 2 0.5564 28.87400000 29.62900001 11.86700000 - 622 208 1 -1.1128 32.38599999 28.43400000 18.96100000 - 623 208 2 0.5564 33.36799999 28.57400000 20.41099999 - 624 208 2 0.5564 33.41000001 27.40600001 17.94900000 - 625 209 1 -1.1128 30.89799999 25.39000000 25.79900000 - 626 209 2 0.5564 32.36900000 25.91299999 24.58000000 - 627 209 2 0.5564 31.31700001 24.07500000 27.02900000 - 628 210 1 -1.1128 32.25900000 25.61100001 33.10400000 - 629 210 2 0.5564 32.23800001 25.73600001 34.80600000 - 630 210 2 0.5564 33.91999999 25.04199999 32.77500000 - 631 211 1 -1.1128 30.29000000 32.64500000 1.34100000 - 632 211 2 0.5564 29.94900000 32.79300000 -0.43000000 - 633 211 2 0.5564 31.76199999 33.34000000 1.84700001 - 634 212 1 -1.1128 25.53599999 34.23499999 6.46900000 - 635 212 2 0.5564 25.71600000 36.05900001 6.65099999 - 636 212 2 0.5564 25.28300000 33.86599999 4.89499999 - 637 213 1 -1.1128 31.67400000 33.16100000 13.10599999 - 638 213 2 0.5564 31.79300000 34.86300000 13.28100001 - 639 213 2 0.5564 30.42499999 32.92800000 11.78300001 - 640 214 1 -1.1128 33.84400001 32.66800001 22.29599999 - 641 214 2 0.5564 32.75000000 32.23400001 23.52400000 - 642 214 2 0.5564 32.91700000 32.87500000 20.73600001 - 643 215 1 -1.1128 31.60300000 30.54200000 30.80499999 - 644 215 2 0.5564 33.45100000 30.80400001 30.46799999 - 645 215 2 0.5564 31.57500001 28.81599999 31.75600000 - 646 216 1 -1.1128 26.29500001 31.23499999 30.59900000 - 647 216 2 0.5564 27.83399999 30.51499999 30.60700001 - 648 216 2 0.5564 26.36200000 32.91999999 29.85600000 - -Bonds - - 1 1 1 2 - 2 1 1 3 - 3 1 4 5 - 4 1 4 6 - 5 1 7 8 - 6 1 7 9 - 7 1 10 11 - 8 1 10 12 - 9 1 13 14 - 10 1 13 15 - 11 1 16 17 - 12 1 16 18 - 13 1 19 20 - 14 1 19 21 - 15 1 22 23 - 16 1 22 24 - 17 1 25 26 - 18 1 25 27 - 19 1 28 29 - 20 1 28 30 - 21 1 31 32 - 22 1 31 33 - 23 1 34 35 - 24 1 34 36 - 25 1 37 38 - 26 1 37 39 - 27 1 40 41 - 28 1 40 42 - 29 1 43 44 - 30 1 43 45 - 31 1 46 47 - 32 1 46 48 - 33 1 49 50 - 34 1 49 51 - 35 1 52 53 - 36 1 52 54 - 37 1 55 56 - 38 1 55 57 - 39 1 58 59 - 40 1 58 60 - 41 1 61 62 - 42 1 61 63 - 43 1 64 65 - 44 1 64 66 - 45 1 67 68 - 46 1 67 69 - 47 1 70 71 - 48 1 70 72 - 49 1 73 74 - 50 1 73 75 - 51 1 76 77 - 52 1 76 78 - 53 1 79 80 - 54 1 79 81 - 55 1 82 83 - 56 1 82 84 - 57 1 85 86 - 58 1 85 87 - 59 1 88 89 - 60 1 88 90 - 61 1 91 92 - 62 1 91 93 - 63 1 94 95 - 64 1 94 96 - 65 1 97 98 - 66 1 97 99 - 67 1 100 101 - 68 1 100 102 - 69 1 103 104 - 70 1 103 105 - 71 1 106 107 - 72 1 106 108 - 73 1 109 110 - 74 1 109 111 - 75 1 112 113 - 76 1 112 114 - 77 1 115 116 - 78 1 115 117 - 79 1 118 119 - 80 1 118 120 - 81 1 121 122 - 82 1 121 123 - 83 1 124 125 - 84 1 124 126 - 85 1 127 128 - 86 1 127 129 - 87 1 130 131 - 88 1 130 132 - 89 1 133 134 - 90 1 133 135 - 91 1 136 137 - 92 1 136 138 - 93 1 139 140 - 94 1 139 141 - 95 1 142 143 - 96 1 142 144 - 97 1 145 146 - 98 1 145 147 - 99 1 148 149 - 100 1 148 150 - 101 1 151 152 - 102 1 151 153 - 103 1 154 155 - 104 1 154 156 - 105 1 157 158 - 106 1 157 159 - 107 1 160 161 - 108 1 160 162 - 109 1 163 164 - 110 1 163 165 - 111 1 166 167 - 112 1 166 168 - 113 1 169 170 - 114 1 169 171 - 115 1 172 173 - 116 1 172 174 - 117 1 175 176 - 118 1 175 177 - 119 1 178 179 - 120 1 178 180 - 121 1 181 182 - 122 1 181 183 - 123 1 184 185 - 124 1 184 186 - 125 1 187 188 - 126 1 187 189 - 127 1 190 191 - 128 1 190 192 - 129 1 193 194 - 130 1 193 195 - 131 1 196 197 - 132 1 196 198 - 133 1 199 200 - 134 1 199 201 - 135 1 202 203 - 136 1 202 204 - 137 1 205 206 - 138 1 205 207 - 139 1 208 209 - 140 1 208 210 - 141 1 211 212 - 142 1 211 213 - 143 1 214 215 - 144 1 214 216 - 145 1 217 218 - 146 1 217 219 - 147 1 220 221 - 148 1 220 222 - 149 1 223 224 - 150 1 223 225 - 151 1 226 227 - 152 1 226 228 - 153 1 229 230 - 154 1 229 231 - 155 1 232 233 - 156 1 232 234 - 157 1 235 236 - 158 1 235 237 - 159 1 238 239 - 160 1 238 240 - 161 1 241 242 - 162 1 241 243 - 163 1 244 245 - 164 1 244 246 - 165 1 247 248 - 166 1 247 249 - 167 1 250 251 - 168 1 250 252 - 169 1 253 254 - 170 1 253 255 - 171 1 256 257 - 172 1 256 258 - 173 1 259 260 - 174 1 259 261 - 175 1 262 263 - 176 1 262 264 - 177 1 265 266 - 178 1 265 267 - 179 1 268 269 - 180 1 268 270 - 181 1 271 272 - 182 1 271 273 - 183 1 274 275 - 184 1 274 276 - 185 1 277 278 - 186 1 277 279 - 187 1 280 281 - 188 1 280 282 - 189 1 283 284 - 190 1 283 285 - 191 1 286 287 - 192 1 286 288 - 193 1 289 290 - 194 1 289 291 - 195 1 292 293 - 196 1 292 294 - 197 1 295 296 - 198 1 295 297 - 199 1 298 299 - 200 1 298 300 - 201 1 301 302 - 202 1 301 303 - 203 1 304 305 - 204 1 304 306 - 205 1 307 308 - 206 1 307 309 - 207 1 310 311 - 208 1 310 312 - 209 1 313 314 - 210 1 313 315 - 211 1 316 317 - 212 1 316 318 - 213 1 319 320 - 214 1 319 321 - 215 1 322 323 - 216 1 322 324 - 217 1 325 326 - 218 1 325 327 - 219 1 328 329 - 220 1 328 330 - 221 1 331 332 - 222 1 331 333 - 223 1 334 335 - 224 1 334 336 - 225 1 337 338 - 226 1 337 339 - 227 1 340 341 - 228 1 340 342 - 229 1 343 344 - 230 1 343 345 - 231 1 346 347 - 232 1 346 348 - 233 1 349 350 - 234 1 349 351 - 235 1 352 353 - 236 1 352 354 - 237 1 355 356 - 238 1 355 357 - 239 1 358 359 - 240 1 358 360 - 241 1 361 362 - 242 1 361 363 - 243 1 364 365 - 244 1 364 366 - 245 1 367 368 - 246 1 367 369 - 247 1 370 371 - 248 1 370 372 - 249 1 373 374 - 250 1 373 375 - 251 1 376 377 - 252 1 376 378 - 253 1 379 380 - 254 1 379 381 - 255 1 382 383 - 256 1 382 384 - 257 1 385 386 - 258 1 385 387 - 259 1 388 389 - 260 1 388 390 - 261 1 391 392 - 262 1 391 393 - 263 1 394 395 - 264 1 394 396 - 265 1 397 398 - 266 1 397 399 - 267 1 400 401 - 268 1 400 402 - 269 1 403 404 - 270 1 403 405 - 271 1 406 407 - 272 1 406 408 - 273 1 409 410 - 274 1 409 411 - 275 1 412 413 - 276 1 412 414 - 277 1 415 416 - 278 1 415 417 - 279 1 418 419 - 280 1 418 420 - 281 1 421 422 - 282 1 421 423 - 283 1 424 425 - 284 1 424 426 - 285 1 427 428 - 286 1 427 429 - 287 1 430 431 - 288 1 430 432 - 289 1 433 434 - 290 1 433 435 - 291 1 436 437 - 292 1 436 438 - 293 1 439 440 - 294 1 439 441 - 295 1 442 443 - 296 1 442 444 - 297 1 445 446 - 298 1 445 447 - 299 1 448 449 - 300 1 448 450 - 301 1 451 452 - 302 1 451 453 - 303 1 454 455 - 304 1 454 456 - 305 1 457 458 - 306 1 457 459 - 307 1 460 461 - 308 1 460 462 - 309 1 463 464 - 310 1 463 465 - 311 1 466 467 - 312 1 466 468 - 313 1 469 470 - 314 1 469 471 - 315 1 472 473 - 316 1 472 474 - 317 1 475 476 - 318 1 475 477 - 319 1 478 479 - 320 1 478 480 - 321 1 481 482 - 322 1 481 483 - 323 1 484 485 - 324 1 484 486 - 325 1 487 488 - 326 1 487 489 - 327 1 490 491 - 328 1 490 492 - 329 1 493 494 - 330 1 493 495 - 331 1 496 497 - 332 1 496 498 - 333 1 499 500 - 334 1 499 501 - 335 1 502 503 - 336 1 502 504 - 337 1 505 506 - 338 1 505 507 - 339 1 508 509 - 340 1 508 510 - 341 1 511 512 - 342 1 511 513 - 343 1 514 515 - 344 1 514 516 - 345 1 517 518 - 346 1 517 519 - 347 1 520 521 - 348 1 520 522 - 349 1 523 524 - 350 1 523 525 - 351 1 526 527 - 352 1 526 528 - 353 1 529 530 - 354 1 529 531 - 355 1 532 533 - 356 1 532 534 - 357 1 535 536 - 358 1 535 537 - 359 1 538 539 - 360 1 538 540 - 361 1 541 542 - 362 1 541 543 - 363 1 544 545 - 364 1 544 546 - 365 1 547 548 - 366 1 547 549 - 367 1 550 551 - 368 1 550 552 - 369 1 553 554 - 370 1 553 555 - 371 1 556 557 - 372 1 556 558 - 373 1 559 560 - 374 1 559 561 - 375 1 562 563 - 376 1 562 564 - 377 1 565 566 - 378 1 565 567 - 379 1 568 569 - 380 1 568 570 - 381 1 571 572 - 382 1 571 573 - 383 1 574 575 - 384 1 574 576 - 385 1 577 578 - 386 1 577 579 - 387 1 580 581 - 388 1 580 582 - 389 1 583 584 - 390 1 583 585 - 391 1 586 587 - 392 1 586 588 - 393 1 589 590 - 394 1 589 591 - 395 1 592 593 - 396 1 592 594 - 397 1 595 596 - 398 1 595 597 - 399 1 598 599 - 400 1 598 600 - 401 1 601 602 - 402 1 601 603 - 403 1 604 605 - 404 1 604 606 - 405 1 607 608 - 406 1 607 609 - 407 1 610 611 - 408 1 610 612 - 409 1 613 614 - 410 1 613 615 - 411 1 616 617 - 412 1 616 618 - 413 1 619 620 - 414 1 619 621 - 415 1 622 623 - 416 1 622 624 - 417 1 625 626 - 418 1 625 627 - 419 1 628 629 - 420 1 628 630 - 421 1 631 632 - 422 1 631 633 - 423 1 634 635 - 424 1 634 636 - 425 1 637 638 - 426 1 637 639 - 427 1 640 641 - 428 1 640 642 - 429 1 643 644 - 430 1 643 645 - 431 1 646 647 - 432 1 646 648 - -Angles - - 1 1 2 1 3 - 2 1 5 4 6 - 3 1 8 7 9 - 4 1 11 10 12 - 5 1 14 13 15 - 6 1 17 16 18 - 7 1 20 19 21 - 8 1 23 22 24 - 9 1 26 25 27 - 10 1 29 28 30 - 11 1 32 31 33 - 12 1 35 34 36 - 13 1 38 37 39 - 14 1 41 40 42 - 15 1 44 43 45 - 16 1 47 46 48 - 17 1 50 49 51 - 18 1 53 52 54 - 19 1 56 55 57 - 20 1 59 58 60 - 21 1 62 61 63 - 22 1 65 64 66 - 23 1 68 67 69 - 24 1 71 70 72 - 25 1 74 73 75 - 26 1 77 76 78 - 27 1 80 79 81 - 28 1 83 82 84 - 29 1 86 85 87 - 30 1 89 88 90 - 31 1 92 91 93 - 32 1 95 94 96 - 33 1 98 97 99 - 34 1 101 100 102 - 35 1 104 103 105 - 36 1 107 106 108 - 37 1 110 109 111 - 38 1 113 112 114 - 39 1 116 115 117 - 40 1 119 118 120 - 41 1 122 121 123 - 42 1 125 124 126 - 43 1 128 127 129 - 44 1 131 130 132 - 45 1 134 133 135 - 46 1 137 136 138 - 47 1 140 139 141 - 48 1 143 142 144 - 49 1 146 145 147 - 50 1 149 148 150 - 51 1 152 151 153 - 52 1 155 154 156 - 53 1 158 157 159 - 54 1 161 160 162 - 55 1 164 163 165 - 56 1 167 166 168 - 57 1 170 169 171 - 58 1 173 172 174 - 59 1 176 175 177 - 60 1 179 178 180 - 61 1 182 181 183 - 62 1 185 184 186 - 63 1 188 187 189 - 64 1 191 190 192 - 65 1 194 193 195 - 66 1 197 196 198 - 67 1 200 199 201 - 68 1 203 202 204 - 69 1 206 205 207 - 70 1 209 208 210 - 71 1 212 211 213 - 72 1 215 214 216 - 73 1 218 217 219 - 74 1 221 220 222 - 75 1 224 223 225 - 76 1 227 226 228 - 77 1 230 229 231 - 78 1 233 232 234 - 79 1 236 235 237 - 80 1 239 238 240 - 81 1 242 241 243 - 82 1 245 244 246 - 83 1 248 247 249 - 84 1 251 250 252 - 85 1 254 253 255 - 86 1 257 256 258 - 87 1 260 259 261 - 88 1 263 262 264 - 89 1 266 265 267 - 90 1 269 268 270 - 91 1 272 271 273 - 92 1 275 274 276 - 93 1 278 277 279 - 94 1 281 280 282 - 95 1 284 283 285 - 96 1 287 286 288 - 97 1 290 289 291 - 98 1 293 292 294 - 99 1 296 295 297 - 100 1 299 298 300 - 101 1 302 301 303 - 102 1 305 304 306 - 103 1 308 307 309 - 104 1 311 310 312 - 105 1 314 313 315 - 106 1 317 316 318 - 107 1 320 319 321 - 108 1 323 322 324 - 109 1 326 325 327 - 110 1 329 328 330 - 111 1 332 331 333 - 112 1 335 334 336 - 113 1 338 337 339 - 114 1 341 340 342 - 115 1 344 343 345 - 116 1 347 346 348 - 117 1 350 349 351 - 118 1 353 352 354 - 119 1 356 355 357 - 120 1 359 358 360 - 121 1 362 361 363 - 122 1 365 364 366 - 123 1 368 367 369 - 124 1 371 370 372 - 125 1 374 373 375 - 126 1 377 376 378 - 127 1 380 379 381 - 128 1 383 382 384 - 129 1 386 385 387 - 130 1 389 388 390 - 131 1 392 391 393 - 132 1 395 394 396 - 133 1 398 397 399 - 134 1 401 400 402 - 135 1 404 403 405 - 136 1 407 406 408 - 137 1 410 409 411 - 138 1 413 412 414 - 139 1 416 415 417 - 140 1 419 418 420 - 141 1 422 421 423 - 142 1 425 424 426 - 143 1 428 427 429 - 144 1 431 430 432 - 145 1 434 433 435 - 146 1 437 436 438 - 147 1 440 439 441 - 148 1 443 442 444 - 149 1 446 445 447 - 150 1 449 448 450 - 151 1 452 451 453 - 152 1 455 454 456 - 153 1 458 457 459 - 154 1 461 460 462 - 155 1 464 463 465 - 156 1 467 466 468 - 157 1 470 469 471 - 158 1 473 472 474 - 159 1 476 475 477 - 160 1 479 478 480 - 161 1 482 481 483 - 162 1 485 484 486 - 163 1 488 487 489 - 164 1 491 490 492 - 165 1 494 493 495 - 166 1 497 496 498 - 167 1 500 499 501 - 168 1 503 502 504 - 169 1 506 505 507 - 170 1 509 508 510 - 171 1 512 511 513 - 172 1 515 514 516 - 173 1 518 517 519 - 174 1 521 520 522 - 175 1 524 523 525 - 176 1 527 526 528 - 177 1 530 529 531 - 178 1 533 532 534 - 179 1 536 535 537 - 180 1 539 538 540 - 181 1 542 541 543 - 182 1 545 544 546 - 183 1 548 547 549 - 184 1 551 550 552 - 185 1 554 553 555 - 186 1 557 556 558 - 187 1 560 559 561 - 188 1 563 562 564 - 189 1 566 565 567 - 190 1 569 568 570 - 191 1 572 571 573 - 192 1 575 574 576 - 193 1 578 577 579 - 194 1 581 580 582 - 195 1 584 583 585 - 196 1 587 586 588 - 197 1 590 589 591 - 198 1 593 592 594 - 199 1 596 595 597 - 200 1 599 598 600 - 201 1 602 601 603 - 202 1 605 604 606 - 203 1 608 607 609 - 204 1 611 610 612 - 205 1 614 613 615 - 206 1 617 616 618 - 207 1 620 619 621 - 208 1 623 622 624 - 209 1 626 625 627 - 210 1 629 628 630 - 211 1 632 631 633 - 212 1 635 634 636 - 213 1 638 637 639 - 214 1 641 640 642 - 215 1 644 643 645 - 216 1 647 646 648 diff --git a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/in.lmp b/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/in.lmp deleted file mode 100644 index 5e3d5c47a..000000000 --- a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/in.lmp +++ /dev/null @@ -1,33 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.lmp -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi h2o-pimd.4 32345 unix - - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/run.sh b/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/run.sh deleted file mode 100644 index 802f8e4b6..000000000 --- a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/run.sh +++ /dev/null @@ -1,16 +0,0 @@ -ipi=i-pi -lmp=lmp_mpi -sleep_time=10 - -${ipi} input.xml > log.i-pi & -echo "# i-PI is running" - -echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" -sleep ${sleep_time} - -${lmp} < in.lmp > /dev/null & -echo "# LAMMPS is running" - -wait - -echo "# Simulation complete" diff --git a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/water_216.xyz b/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/input.xml b/examples/features/path_integral_molecular_dynamics/standard_pimd_liquid_water/input.xml similarity index 91% rename from examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/input.xml rename to examples/features/path_integral_molecular_dynamics/standard_pimd_liquid_water/input.xml index 15532e132..47b564840 100644 --- a/examples/features/path_integral_molecular_dynamics/standard_pimd/lammps_h2o_bulk_liquid/input.xml +++ b/examples/features/path_integral_molecular_dynamics/standard_pimd_liquid_water/input.xml @@ -8,7 +8,7 @@ 32415 - +
h2o-pimd.4
@@ -17,7 +17,7 @@ 300 - + diff --git a/examples/features/path_integral_molecular_dynamics/standard_pimd_liquid_water/run.sh b/examples/features/path_integral_molecular_dynamics/standard_pimd_liquid_water/run.sh new file mode 100644 index 000000000..5045ed935 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/standard_pimd_liquid_water/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +driver='i-pi-driver -u -a h2o-pimd.4 -m qtip4pf' +sleep_time=4 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing DRIVER" +sleep ${sleep_time} + +${driver} & +echo "# DRIVER is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/path_integral_molecular_dynamics/standard_pimd_liquid_water/water_216.xyz b/examples/features/path_integral_molecular_dynamics/standard_pimd_liquid_water/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/standard_pimd_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp b/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp deleted file mode 100644 index 13c75e993..000000000 --- a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 7 3 1 -1.1128 5.59100000 1.96299999 13.47700000 - 8 3 2 0.5564 7.26500000 1.86400000 13.85100001 - 9 3 2 0.5564 5.00899999 3.55500000 13.91599999 - 10 4 1 -1.1128 1.06000000 2.06100000 21.71800001 - 11 4 2 0.5564 0.75700000 0.26100000 21.82000000 - 12 4 2 0.5564 0.21300001 3.01299999 23.04700000 - 13 5 1 -1.1128 1.20000000 1.33700000 29.00599999 - 14 5 2 0.5564 0.81800000 1.88399999 30.73200000 - 15 5 2 0.5564 2.88300001 1.82500000 29.01100000 - 16 6 1 -1.1128 1.33100001 1.38599999 34.30600001 - 17 6 2 0.5564 2.39200001 2.89799999 34.84600000 - 18 6 2 0.5564 0.81400000 0.53200001 35.83600000 - 19 7 1 -1.1128 31.45100000 10.20100000 0.72599999 - 20 7 2 0.5564 32.28199999 10.87699999 -0.75000000 - 21 7 2 0.5564 30.91999999 11.59399999 1.67700000 - 22 8 1 -1.1128 0.83600000 10.80800001 4.29800000 - 23 8 2 0.5564 0.30500000 10.64300001 2.79300000 - 24 8 2 0.5564 -0.35600001 10.33400000 5.52400000 - 25 9 1 -1.1128 34.38100001 5.97900000 9.19400000 - 26 9 2 0.5564 33.61600000 7.67300000 8.85700000 - 27 9 2 0.5564 35.11500000 5.25999999 7.61800001 - 28 10 1 -1.1128 33.21200000 6.48000000 24.27799999 - 29 10 2 0.5564 31.62400000 6.90800001 23.52100001 - 30 10 2 0.5564 32.54400000 4.99000000 24.98200000 - 31 11 1 -1.1128 1.99200000 9.00199999 26.86300000 - 32 11 2 0.5564 1.85600000 10.17500000 25.57899999 - 33 11 2 0.5564 0.51900000 8.09899999 26.38599999 - 34 12 1 -1.1128 2.05400000 8.66000000 32.51499999 - 35 12 2 0.5564 2.16699999 8.72700000 30.49400000 - 36 12 2 0.5564 2.37400001 10.51300000 33.03799999 - 37 13 1 -1.1128 3.40200000 16.63900001 3.00800000 - 38 13 2 0.5564 4.12700001 15.87200001 4.44600001 - 39 13 2 0.5564 2.90500001 18.33899999 3.15999999 - 40 14 1 -1.1128 4.22200000 15.44400000 8.07200000 - 41 14 2 0.5564 5.21100000 16.75600000 8.29900001 - 42 14 2 0.5564 2.56000000 15.49200001 8.86000000 - 43 15 1 -1.1128 2.83100000 9.24599999 16.48800000 - 44 15 2 0.5564 2.86900001 8.02300001 18.05000000 - 45 15 2 0.5564 3.96000000 8.46700001 15.15400000 - 46 16 1 -1.1128 5.56300000 6.00300000 20.90700000 - 47 16 2 0.5564 4.65300000 4.63800000 21.48000000 - 48 16 2 0.5564 6.40500000 6.20800000 22.52899999 - 49 17 1 -1.1128 2.08700001 13.37000000 22.91299999 - 50 17 2 0.5564 2.83200000 14.80400001 23.42200000 - 51 17 2 0.5564 1.43400000 13.50900000 21.19599999 - 52 18 1 -1.1128 3.36900000 17.88600000 25.10900001 - 53 18 2 0.5564 3.65500000 17.20000000 26.76599999 - 54 18 2 0.5564 4.77200001 18.97699999 24.49999999 - 55 19 1 -1.1128 34.76400000 20.80300000 0.94800001 - 56 19 2 0.5564 35.20999999 21.26700001 2.81599999 - 57 19 2 0.5564 35.96200001 21.72599999 0.13099999 - 58 20 1 -1.1128 2.83600000 24.17799999 15.22900000 - 59 20 2 0.5564 2.79500000 22.34599999 14.87600001 - 60 20 2 0.5564 2.41399999 24.11500000 17.13000001 - 61 21 1 -1.1128 33.00000000 24.48100000 15.23000000 - 62 21 2 0.5564 34.63999999 24.80400001 15.01299999 - 63 21 2 0.5564 32.40100000 25.76400000 14.29500001 - 64 22 1 -1.1128 0.40399999 26.77900001 23.39999999 - 65 22 2 0.5564 1.35300001 27.24800000 24.98700001 - 66 22 2 0.5564 1.54600001 28.05000000 22.31700001 - 67 23 1 -1.1128 34.22200000 21.38000000 25.41799999 - 68 23 2 0.5564 35.66899999 20.15100000 25.31700001 - 69 23 2 0.5564 32.96000000 21.18000000 23.99200000 - 70 24 1 -1.1128 33.25900000 17.43800000 32.48000000 - 71 24 2 0.5564 33.31399999 18.78200000 33.88300001 - 72 24 2 0.5564 32.74300001 18.18100001 30.87100000 - 73 25 1 -1.1128 4.46300000 21.97900000 3.93600000 - 74 25 2 0.5564 5.85600000 23.08400001 3.39999999 - 75 25 2 0.5564 3.98600000 22.18000000 5.60200000 - 76 26 1 -1.1128 6.25800000 25.85100001 8.52000000 - 77 26 2 0.5564 5.76700000 27.69300001 8.47600000 - 78 26 2 0.5564 7.20200001 25.50600000 10.18600000 - 79 27 1 -1.1128 0.60099999 29.73699999 12.74700001 - 80 27 2 0.5564 -0.68500000 30.84200000 12.34999999 - 81 27 2 0.5564 1.33600000 30.71600000 14.03099999 - 82 28 1 -1.1128 7.56300000 28.19100001 24.33300000 - 83 28 2 0.5564 9.20100000 28.82800000 24.68400000 - 84 28 2 0.5564 7.38100001 27.62100000 22.79900000 - 85 29 1 -1.1128 3.65300000 27.10900001 27.77200001 - 86 29 2 0.5564 5.12600000 27.01500000 26.77200001 - 87 29 2 0.5564 3.03099999 28.75600000 27.69800000 - 88 30 1 -1.1128 2.59600001 23.99100001 32.47600000 - 89 30 2 0.5564 2.87900000 24.79099999 30.85899999 - 90 30 2 0.5564 4.00300000 22.91299999 32.70099999 - 91 31 1 -1.1128 3.08300000 31.31700001 3.64399999 - 92 31 2 0.5564 4.13300000 30.58900001 2.53900001 - 93 31 2 0.5564 4.21800000 32.17300001 5.03700001 - 94 32 1 -1.1128 4.66100001 30.55500000 9.36799999 - 95 32 2 0.5564 3.18400001 29.84300000 10.13200000 - 96 32 2 0.5564 4.35800000 32.44800000 9.12600000 - 97 33 1 -1.1128 3.46499999 32.53700000 15.77800000 - 98 33 2 0.5564 5.07200000 31.81899999 15.90300000 - 99 33 2 0.5564 4.05500001 34.25699999 15.28400000 - 100 34 1 -1.1128 4.21500000 29.15299999 20.31700001 - 101 34 2 0.5564 3.65799999 30.17600000 18.84200000 - 102 34 2 0.5564 4.95899999 30.29100000 21.44900001 - 103 35 1 -1.1128 1.12600000 31.33300000 28.76800001 - 104 35 2 0.5564 2.39500000 31.12399999 29.92500000 - 105 35 2 0.5564 0.76800001 33.09199999 28.89799999 - 106 36 1 -1.1128 4.88100000 32.61600000 32.30200000 - 107 36 2 0.5564 6.58800000 32.91100000 31.72500001 - 108 36 2 0.5564 4.48599999 34.03700001 33.24900001 - 109 37 1 -1.1128 8.96200001 5.55600000 0.15100000 - 110 37 2 0.5564 9.65200000 6.99100001 0.85899999 - 111 37 2 0.5564 9.17300001 4.47700000 1.64500000 - 112 38 1 -1.1128 1.83300001 3.51799999 5.67900001 - 113 38 2 0.5564 2.88900000 2.73100000 6.78800000 - 114 38 2 0.5564 2.78900000 4.18700000 4.14700000 - 115 39 1 -1.1128 10.51000001 34.72599999 13.07300001 - 116 39 2 0.5564 11.91999999 34.11800000 11.91900001 - 117 39 2 0.5564 11.29500001 34.96800000 14.74100000 - 118 40 1 -1.1128 7.21200000 0.04199999 22.45399999 - 119 40 2 0.5564 6.92400000 0.47000000 24.17200000 - 120 40 2 0.5564 8.31900000 1.22799999 21.65300000 - 121 41 1 -1.1128 6.36500000 2.01000000 27.54400000 - 122 41 2 0.5564 5.95400000 3.58500000 26.85199999 - 123 41 2 0.5564 7.75800001 2.54900000 28.69600000 - 124 42 1 -1.1128 10.83300001 3.14000000 30.78699999 - 125 42 2 0.5564 12.69700001 2.97500000 30.86700000 - 126 42 2 0.5564 10.38899999 3.70000001 32.40399999 - 127 43 1 -1.1128 8.68400000 9.34200001 3.91200001 - 128 43 2 0.5564 6.98500000 9.25600001 4.77299999 - 129 43 2 0.5564 8.68400000 10.80899999 3.01100000 - 130 44 1 -1.1128 4.87299999 9.91900001 7.70700000 - 131 44 2 0.5564 3.69800000 9.77100000 6.19400000 - 132 44 2 0.5564 5.04700000 11.96100000 7.62400000 - 133 45 1 -1.1128 10.03099999 5.01800000 9.69900000 - 134 45 2 0.5564 9.67500001 3.38199999 10.34000000 - 135 45 2 0.5564 9.13200000 5.98700001 10.82500000 - 136 46 1 -1.1128 11.24599999 3.91800000 21.92900000 - 137 46 2 0.5564 12.61400001 2.77000000 22.34100000 - 138 46 2 0.5564 12.07300001 5.68600001 21.49699999 - 139 47 1 -1.1128 6.82500000 7.16400000 25.70799999 - 140 47 2 0.5564 8.03600000 8.37400001 25.98000001 - 141 47 2 0.5564 5.20600001 7.90000000 25.89099999 - 142 48 1 -1.1128 10.17099999 12.81100001 0.29500001 - 143 48 2 0.5564 10.03300000 12.81800000 -1.60900000 - 144 48 2 0.5564 9.87999999 14.49200001 0.48000000 - 145 49 1 -1.1128 8.19000000 17.40200000 1.25299999 - 146 49 2 0.5564 9.47199999 18.53100000 1.25299999 - 147 49 2 0.5564 6.35100000 17.81700000 1.56800001 - 148 50 1 -1.1128 11.23300000 16.18800001 8.29900001 - 149 50 2 0.5564 10.29100000 17.68900000 8.16600001 - 150 50 2 0.5564 12.76800001 17.12300001 8.73299999 - 151 51 1 -1.1128 6.38599999 8.00199999 12.84600000 - 152 51 2 0.5564 7.70099999 8.89600000 13.65500000 - 153 51 2 0.5564 5.59100000 8.87699999 11.51900000 - 154 52 1 -1.1128 8.18400001 10.41900000 18.84799999 - 155 52 2 0.5564 9.49800000 9.43400000 19.90500001 - 156 52 2 0.5564 6.88200000 9.02699999 18.94800001 - 157 53 1 -1.1128 10.80600000 14.43100000 21.32799999 - 158 53 2 0.5564 9.17700001 13.53100000 20.67000000 - 159 53 2 0.5564 11.34400000 15.69600000 20.44800000 - 160 54 1 -1.1128 9.23700000 13.92800000 30.34100000 - 161 54 2 0.5564 10.77900001 14.83900000 30.52199999 - 162 54 2 0.5564 9.96500000 13.19199999 28.89900000 - 163 55 1 -1.1128 10.91800000 21.70700000 1.86400000 - 164 55 2 0.5564 10.28000000 23.44900001 2.27900000 - 165 55 2 0.5564 12.70799999 21.45600000 1.74900000 - 166 56 1 -1.1128 9.35300001 16.12500000 13.92699999 - 167 56 2 0.5564 9.93799999 17.59399999 14.61800001 - 168 56 2 0.5564 9.51799999 16.36000001 12.24400000 - 169 57 1 -1.1128 10.37099999 11.10700000 14.26800000 - 170 57 2 0.5564 9.64399999 10.40600001 15.85899999 - 171 57 2 0.5564 9.43400000 12.52300000 14.11699999 - 172 58 1 -1.1128 3.35100000 22.76899999 20.19599999 - 173 58 2 0.5564 2.05500001 23.68600001 21.50300001 - 174 58 2 0.5564 2.45200000 21.40100000 19.41300000 - 175 59 1 -1.1128 6.83600000 21.32900000 23.19899999 - 176 59 2 0.5564 8.24900001 20.84799999 22.32000001 - 177 59 2 0.5564 5.66800001 21.84099999 21.88600000 - 178 60 1 -1.1128 4.60399999 15.64900000 30.04300000 - 179 60 2 0.5564 6.45300001 15.21699999 30.20700000 - 180 60 2 0.5564 3.82200001 14.76199999 31.56200000 - 181 61 1 -1.1128 7.12500000 19.97600001 9.42100001 - 182 61 2 0.5564 5.91800000 20.45300001 10.72999999 - 183 61 2 0.5564 8.09899999 21.49600001 9.49100000 - 184 62 1 -1.1128 9.06299999 25.91200001 13.18600000 - 185 62 2 0.5564 10.34999999 26.57199999 12.36700001 - 186 62 2 0.5564 9.67999999 24.36700001 13.69700001 - 187 63 1 -1.1128 8.02200000 22.34299999 17.04199999 - 188 63 2 0.5564 9.14400000 23.36700001 18.07399999 - 189 63 2 0.5564 6.56200000 23.46200000 16.85199999 - 190 64 1 -1.1128 10.76199999 26.28499999 19.96299999 - 191 64 2 0.5564 11.03600000 27.96599999 20.53800000 - 192 64 2 0.5564 11.07800000 25.40100000 21.45600000 - 193 65 1 -1.1128 9.15800000 22.90199999 28.39100000 - 194 65 2 0.5564 8.21900000 23.52800001 27.08499999 - 195 65 2 0.5564 8.08900000 21.76000000 29.50900000 - 196 66 1 -1.1128 6.21900000 20.15800000 31.92100000 - 197 66 2 0.5564 5.63500000 18.51099999 31.16100000 - 198 66 2 0.5564 7.53000000 19.62400000 33.07100000 - 199 67 1 -1.1128 11.19100001 31.50900000 2.61700000 - 200 67 2 0.5564 10.46000001 32.21399999 4.10800000 - 201 67 2 0.5564 13.17600000 31.75099999 2.57700000 - 202 68 1 -1.1128 4.74799999 0.05500001 8.60500000 - 203 68 2 0.5564 5.38000000 0.51700000 10.18300000 - 204 68 2 0.5564 6.05000000 -0.30600001 7.48000000 - 205 69 1 -1.1128 8.69500000 30.80899999 15.73100000 - 206 69 2 0.5564 9.18899999 32.10300000 14.49500000 - 207 69 2 0.5564 8.44699999 29.06900000 14.86800000 - 208 70 1 -1.1128 10.12799999 31.40200000 20.76599999 - 209 70 2 0.5564 9.45600000 30.90500001 19.15500000 - 210 70 2 0.5564 9.01999999 32.73100000 21.41500000 - 211 71 1 -1.1128 12.23800001 30.16200000 25.83699999 - 212 71 2 0.5564 11.41799999 30.90800001 27.10999999 - 213 71 2 0.5564 12.39600001 31.33100001 24.67800000 - 214 72 1 -1.1128 10.39500000 32.53700000 30.62400000 - 215 72 2 0.5564 11.04199999 34.33899999 30.75099999 - 216 72 2 0.5564 11.37800001 31.48599999 31.53800000 - 217 73 1 -1.1128 10.43800000 3.62599999 5.08700001 - 218 73 2 0.5564 12.43500001 4.08200000 5.13600000 - 219 73 2 0.5564 9.82200001 4.28400000 6.68100000 - 220 74 1 -1.1128 14.76199999 3.40100000 13.77599999 - 221 74 2 0.5564 16.51799999 3.82400000 13.37600000 - 222 74 2 0.5564 13.75200000 4.75700000 12.96400000 - 223 75 1 -1.1128 12.38199999 1.01200001 17.64300001 - 224 75 2 0.5564 13.34599999 1.99700000 16.44400000 - 225 75 2 0.5564 11.93100000 2.13300000 18.99800001 - 226 76 1 -1.1128 15.27799999 1.29300000 24.55900000 - 227 76 2 0.5564 16.07100000 0.94600000 26.36500000 - 228 76 2 0.5564 15.79399999 0.19899999 23.49900000 - 229 77 1 -1.1128 22.22600000 31.62700000 24.71199999 - 230 77 2 0.5564 23.33800001 32.59500000 23.87600001 - 231 77 2 0.5564 22.16100000 30.05300000 24.13200000 - 232 78 1 -1.1128 15.63999999 1.84700001 32.71700000 - 233 78 2 0.5564 17.48800000 2.47300000 31.87400000 - 234 78 2 0.5564 16.40300001 0.86900001 34.26700001 - 235 79 1 -1.1128 14.85800001 10.19899999 2.75400001 - 236 79 2 0.5564 13.36000001 10.71199999 2.28199999 - 237 79 2 0.5564 14.56000000 9.31600000 4.55900000 - 238 80 1 -1.1128 15.71700000 8.46900000 10.73900000 - 239 80 2 0.5564 17.32300000 9.58100000 10.87500000 - 240 80 2 0.5564 14.57400000 9.63100000 10.22099999 - 241 81 1 -1.1128 15.24800000 10.39800000 16.52500001 - 242 81 2 0.5564 16.32400001 9.18100001 16.14899999 - 243 81 2 0.5564 14.17200000 10.48800000 15.09800001 - 244 82 1 -1.1128 13.22600000 8.43800000 20.80100001 - 245 82 2 0.5564 14.04300000 8.99600000 19.29500001 - 246 82 2 0.5564 14.66100001 7.80200000 22.09300000 - 247 83 1 -1.1128 10.17300001 10.96100000 25.87500000 - 248 83 2 0.5564 11.47700000 10.22300000 26.94000000 - 249 83 2 0.5564 11.26900000 10.73800000 24.34299999 - 250 84 1 -1.1128 12.79200000 7.73699999 29.17300001 - 251 84 2 0.5564 12.19899999 6.03799999 29.47499999 - 252 84 2 0.5564 14.42700000 7.44999999 29.61700000 - 253 85 1 -1.1128 15.18000000 19.49800000 3.57800000 - 254 85 2 0.5564 14.88300001 17.59600001 4.08000001 - 255 85 2 0.5564 16.75400001 19.57899999 2.62599999 - 256 86 1 -1.1128 12.51700000 11.09300000 7.70099999 - 257 86 2 0.5564 12.22400001 12.77800000 7.55500000 - 258 86 2 0.5564 11.15000000 10.39299999 7.05700000 - 259 87 1 -1.1128 16.26600000 16.27099999 10.75800001 - 260 87 2 0.5564 16.50700001 15.79500000 12.76800001 - 261 87 2 0.5564 17.72500001 16.97699999 10.29200001 - 262 88 1 -1.1128 14.06900000 18.39900001 18.89700000 - 263 88 2 0.5564 15.51300000 17.52300000 18.15500000 - 264 88 2 0.5564 14.95800001 18.70900000 20.67300000 - 265 89 1 -1.1128 14.09899999 15.48000000 25.51000001 - 266 89 2 0.5564 13.69800000 16.87200001 26.93799999 - 267 89 2 0.5564 12.56700000 15.37900000 24.44400000 - 268 90 1 -1.1128 13.30900000 17.57400000 30.29200001 - 269 90 2 0.5564 14.93700001 16.93399999 30.81000000 - 270 90 2 0.5564 13.96900001 19.49400000 30.01200001 - 271 91 1 -1.1128 18.37099999 23.25699999 0.92500000 - 272 91 2 0.5564 19.47899999 23.48000000 2.32099999 - 273 91 2 0.5564 19.08700001 24.32499999 -0.36900000 - 274 92 1 -1.1128 12.10000000 21.72999999 11.35500000 - 275 92 2 0.5564 13.14100001 22.28700000 12.74300001 - 276 92 2 0.5564 13.46700001 22.23600000 10.24400000 - 277 93 1 -1.1128 12.16300001 23.29000000 23.59699999 - 278 93 2 0.5564 11.32400001 22.73600001 24.94900000 - 279 93 2 0.5564 13.88200000 22.87200001 23.84000001 - 280 94 1 -1.1128 20.17300001 26.76100001 22.62800000 - 281 94 2 0.5564 20.20600001 26.53200001 20.79200000 - 282 94 2 0.5564 21.55600000 25.74200000 23.38899999 - 283 95 1 -1.1128 16.70099999 21.16500000 22.60500000 - 284 95 2 0.5564 18.02800000 20.68600001 23.84799999 - 285 95 2 0.5564 17.10400000 22.86599999 21.94900000 - 286 96 1 -1.1128 11.39100000 26.46099999 33.70499999 - 287 96 2 0.5564 9.84099999 27.19199999 34.04800001 - 288 96 2 0.5564 11.77599999 25.53999999 35.24300000 - 289 97 1 -1.1128 9.89799999 25.98900000 4.55300001 - 290 97 2 0.5564 8.90199999 26.13099999 6.03900000 - 291 97 2 0.5564 10.28700000 27.80600000 4.37600000 - 292 98 1 -1.1128 14.30800000 26.96000000 10.87699999 - 293 98 2 0.5564 15.30200000 27.40500000 12.17300001 - 294 98 2 0.5564 15.46300000 26.15100000 9.63299999 - 295 99 1 -1.1128 13.43300000 22.96000000 16.90400000 - 296 99 2 0.5564 13.40900000 24.13099999 18.13200000 - 297 99 2 0.5564 13.62400000 21.19100001 17.52000000 - 298 100 1 -1.1128 16.40900000 26.76800001 26.87500000 - 299 100 2 0.5564 17.58999999 26.98700001 25.43100000 - 300 100 2 0.5564 14.75099999 27.70300000 26.23000000 - 301 101 1 -1.1128 14.40500000 22.73299999 29.89200000 - 302 101 2 0.5564 15.42300000 23.07900000 28.49400000 - 303 101 2 0.5564 12.82600001 23.25900000 29.41600000 - 304 102 1 -1.1128 6.90500001 29.40800000 0.74900000 - 305 102 2 0.5564 8.42800001 30.48300000 1.56700000 - 306 102 2 0.5564 6.35300001 30.81400000 -0.44400000 - 307 103 1 -1.1128 9.18899999 34.15900001 6.50900000 - 308 103 2 0.5564 10.19800000 34.19300000 8.00199999 - 309 103 2 0.5564 9.89000001 35.69200000 5.78500000 - 310 104 1 -1.1128 14.25600001 32.31600000 9.36900000 - 311 104 2 0.5564 15.73299999 32.86700000 9.48599999 - 312 104 2 0.5564 14.75400001 30.67000000 10.09000000 - 313 105 1 -1.1128 14.71400000 30.84099999 16.51600000 - 314 105 2 0.5564 13.74799999 29.55099999 17.27900000 - 315 105 2 0.5564 13.21800000 31.93300001 16.61400001 - 316 106 1 -1.1128 18.40900000 33.64100000 20.61100001 - 317 106 2 0.5564 19.60099999 32.27400001 21.11500000 - 318 106 2 0.5564 17.36000001 32.65500000 19.51799999 - 319 107 1 -1.1128 16.06200001 28.63800000 32.20700000 - 320 107 2 0.5564 14.64800000 27.95800001 33.25299999 - 321 107 2 0.5564 15.75200000 28.01400000 30.52199999 - 322 108 1 -1.1128 16.20000000 30.89499999 1.47300000 - 323 108 2 0.5564 16.62599999 29.96800000 -0.13000001 - 324 108 2 0.5564 17.16699999 29.83300001 2.92699999 - 325 109 1 -1.1128 20.27799999 3.52899999 6.04800001 - 326 109 2 0.5564 20.97699999 3.61100001 4.57500001 - 327 109 2 0.5564 21.31200000 4.51300000 7.25100000 - 328 110 1 -1.1128 23.07900000 5.77800000 10.40800000 - 329 110 2 0.5564 24.65000001 6.25900000 10.83800000 - 330 110 2 0.5564 22.34200001 7.60900000 10.17799999 - 331 111 1 -1.1128 19.58100000 2.03099999 12.10999999 - 332 111 2 0.5564 19.03900000 1.08200000 10.44000000 - 333 111 2 0.5564 21.14100001 2.99100001 11.85100001 - 334 112 1 -1.1128 22.00500001 3.22300000 23.17799999 - 335 112 2 0.5564 21.42899999 4.09000000 24.55399999 - 336 112 2 0.5564 20.65400001 1.79099999 22.71100001 - 337 113 1 -1.1128 16.63000000 6.42200000 23.79200000 - 338 113 2 0.5564 16.21900000 4.80400001 24.40600001 - 339 113 2 0.5564 17.06600001 7.12799999 25.28199999 - 340 114 1 -1.1128 21.67599999 5.56400001 28.15800000 - 341 114 2 0.5564 20.65799999 6.71700000 29.18499999 - 342 114 2 0.5564 23.41300000 5.82800000 28.99600000 - 343 115 1 -1.1128 15.25699999 5.26500000 5.62599999 - 344 115 2 0.5564 16.91400000 4.51900000 5.48999999 - 345 115 2 0.5564 15.14400000 6.15000000 6.97200000 - 346 116 1 -1.1128 20.13700000 11.08200000 10.43700000 - 347 116 2 0.5564 20.02100000 10.94700000 8.73299999 - 348 116 2 0.5564 21.02500000 12.55500000 10.85300000 - 349 117 1 -1.1128 23.08900000 14.62700000 12.43700000 - 350 117 2 0.5564 24.71600000 15.25400000 12.73600001 - 351 117 2 0.5564 23.28400000 13.22799999 13.65300000 - 352 118 1 -1.1128 24.08300000 12.64900000 22.56600000 - 353 118 2 0.5564 22.39700000 12.66300000 23.04199999 - 354 118 2 0.5564 24.90100001 13.85100001 23.56499999 - 355 119 1 -1.1128 17.86500001 7.90899999 30.03600000 - 356 119 2 0.5564 17.50900000 8.04499999 31.98200000 - 357 119 2 0.5564 18.07800000 9.58200001 29.31799999 - 358 120 1 -1.1128 18.82400000 8.48599999 0.10400000 - 359 120 2 0.5564 19.99700000 10.19100001 -0.05700000 - 360 120 2 0.5564 17.07700001 8.99800001 0.77900001 - 361 121 1 -1.1128 20.12200000 9.14300000 5.34299999 - 362 121 2 0.5564 19.37300000 8.81899999 3.82100000 - 363 121 2 0.5564 21.99800001 8.77599999 5.12799999 - 364 122 1 -1.1128 16.41300000 14.45900000 5.85499999 - 365 122 2 0.5564 15.53599999 13.00700000 5.23899999 - 366 122 2 0.5564 16.00599999 14.72500001 7.73699999 - 367 123 1 -1.1128 17.56099999 15.06600001 15.65400001 - 368 123 2 0.5564 17.57500001 13.39800000 16.05500001 - 369 123 2 0.5564 18.97800000 15.82800000 16.39999999 - 370 124 1 -1.1128 26.37400001 17.04700000 24.81700000 - 371 124 2 0.5564 27.98300000 17.09800001 25.63200001 - 372 124 2 0.5564 25.62900001 18.75099999 24.91900001 - 373 125 1 -1.1128 19.78400000 12.96000000 28.70600000 - 374 125 2 0.5564 21.66199999 13.05500001 28.87100000 - 375 125 2 0.5564 19.54500000 14.06999999 27.14300000 - 376 126 1 -1.1128 17.89099999 16.73299999 32.49900000 - 377 126 2 0.5564 18.32700000 15.24000000 31.27700001 - 378 126 2 0.5564 18.63299999 18.33500001 31.69300001 - 379 127 1 -1.1128 23.73299999 23.02399999 1.66300000 - 380 127 2 0.5564 24.80000000 24.05199999 2.77599999 - 381 127 2 0.5564 24.69300001 22.61800001 0.19800000 - 382 128 1 -1.1128 20.78900000 18.44000000 9.44299999 - 383 128 2 0.5564 20.76599999 17.25699999 7.88100000 - 384 128 2 0.5564 21.89600000 17.34500000 10.38500001 - 385 129 1 -1.1128 21.57400000 17.49299999 17.83800000 - 386 129 2 0.5564 20.59699999 18.95500001 17.21800000 - 387 129 2 0.5564 22.53800000 16.87400000 16.25100000 - 388 130 1 -1.1128 19.16800000 14.74799999 24.13099999 - 389 130 2 0.5564 19.71100001 16.39000000 23.71199999 - 390 130 2 0.5564 17.42899999 14.69500000 24.40300001 - 391 131 1 -1.1128 22.14899999 20.19800000 24.97699999 - 392 131 2 0.5564 21.63900001 20.92400000 26.48599999 - 393 131 2 0.5564 22.65600000 21.65700001 24.41099999 - 394 132 1 -1.1128 20.56499999 20.79200000 29.60000001 - 395 132 2 0.5564 22.26399999 20.40900000 30.21399999 - 396 132 2 0.5564 20.54800000 22.40800000 30.59699999 - 397 133 1 -1.1128 20.80200000 26.54699999 9.61499999 - 398 133 2 0.5564 20.09899999 27.98399999 8.33800001 - 399 133 2 0.5564 21.27700001 27.53900001 11.32499999 - 400 134 1 -1.1128 16.28300000 23.58900001 7.77900001 - 401 134 2 0.5564 16.09300000 21.97300001 6.71199999 - 402 134 2 0.5564 17.90100001 22.97100000 8.15400000 - 403 135 1 -1.1128 18.46900000 29.79799999 13.56800001 - 404 135 2 0.5564 19.71199999 31.21600000 13.50600000 - 405 135 2 0.5564 16.87200001 30.34299999 14.39600001 - 406 136 1 -1.1128 18.79000001 21.71199999 16.06000000 - 407 136 2 0.5564 19.87800000 23.09000000 16.48500001 - 408 136 2 0.5564 17.20100000 22.32600000 15.81899999 - 409 137 1 -1.1128 21.74700001 26.08400001 16.34900001 - 410 137 2 0.5564 20.78300001 27.02100000 15.29999999 - 411 137 2 0.5564 22.70499999 27.32799999 17.20600001 - 412 138 1 -1.1128 20.76899999 26.21100000 32.05000000 - 413 138 2 0.5564 21.48800000 27.40399999 33.32799999 - 414 138 2 0.5564 18.98900000 26.71000000 32.14500001 - 415 139 1 -1.1128 19.82000000 29.18100001 5.55900000 - 416 139 2 0.5564 20.99100001 29.50900000 4.10900001 - 417 139 2 0.5564 19.43100000 31.01800000 6.22099999 - 418 140 1 -1.1128 19.24000000 33.86700000 7.99300000 - 419 140 2 0.5564 19.10700000 35.03900000 6.60399999 - 420 140 2 0.5564 20.69700001 33.67100000 9.06299999 - 421 141 1 -1.1128 22.51099999 34.97600001 15.79300000 - 422 141 2 0.5564 23.71600000 36.16300001 16.60300000 - 423 141 2 0.5564 21.69900000 36.15000000 14.46700001 - 424 142 1 -1.1128 22.62199999 30.28400000 19.06900000 - 425 142 2 0.5564 22.04899999 31.35100000 17.72500001 - 426 142 2 0.5564 24.41099999 30.77299999 19.57599999 - 427 143 1 -1.1128 18.63900001 33.61100001 28.36900000 - 428 143 2 0.5564 18.22600000 32.15900001 29.10300000 - 429 143 2 0.5564 19.90600000 33.00800000 27.15800000 - 430 144 1 -1.1128 22.52000000 1.32499999 31.92600001 - 431 144 2 0.5564 22.80300000 2.66800001 30.79600000 - 432 144 2 0.5564 21.04499999 0.42499999 31.12200000 - 433 145 1 -1.1128 21.75400001 3.78900000 1.15900001 - 434 145 2 0.5564 22.08499999 2.78500000 -0.18000000 - 435 145 2 0.5564 20.85000000 5.17500000 0.61000000 - 436 146 1 -1.1128 28.45699999 5.53900001 12.13300000 - 437 146 2 0.5564 29.48900001 4.39000000 11.18200000 - 438 146 2 0.5564 29.16100000 7.13099999 12.58700000 - 439 147 1 -1.1128 22.49500000 5.96599999 17.32400001 - 440 147 2 0.5564 24.37700000 5.37900000 17.39299999 - 441 147 2 0.5564 21.90600000 5.49100000 18.85700000 - 442 148 1 -1.1128 28.12799999 3.30400000 22.28700000 - 443 148 2 0.5564 28.12300001 2.99899999 20.49100000 - 444 148 2 0.5564 26.53299999 3.35500000 22.87600001 - 445 149 1 -1.1128 28.37800001 10.45500000 27.26600000 - 446 149 2 0.5564 30.01900001 10.29200001 28.05100000 - 447 149 2 0.5564 28.63500000 10.03900000 25.46300000 - 448 150 1 -1.1128 27.03099999 8.35300001 34.80600000 - 449 150 2 0.5564 26.11600001 9.98399999 34.57100001 - 450 150 2 0.5564 28.68500000 8.95100001 34.73900000 - 451 151 1 -1.1128 24.95100001 8.15999999 4.45399999 - 452 151 2 0.5564 25.93000001 9.61600000 5.15999999 - 453 151 2 0.5564 25.94700000 7.99400001 2.72400000 - 454 152 1 -1.1128 26.93700001 12.43599999 6.86900001 - 455 152 2 0.5564 25.49200001 13.28400000 6.70799999 - 456 152 2 0.5564 27.68900000 13.33199999 8.26600000 - 457 153 1 -1.1128 23.36500000 11.21399999 16.93300001 - 458 153 2 0.5564 22.24700000 9.74399999 16.78900000 - 459 153 2 0.5564 23.26399999 12.03500000 18.53900001 - 460 154 1 -1.1128 28.32099999 8.75900000 22.15800000 - 461 154 2 0.5564 27.66199999 6.89499999 22.48200001 - 462 154 2 0.5564 26.97100000 9.71000000 21.90199999 - 463 155 1 -1.1128 27.07100000 6.10900001 29.55500000 - 464 155 2 0.5564 27.59100000 7.66300000 28.85700000 - 465 155 2 0.5564 27.30400000 6.32000001 31.26100000 - 466 156 1 -1.1128 22.47400000 11.70400001 34.63999999 - 467 156 2 0.5564 22.75200000 13.30400000 35.58400000 - 468 156 2 0.5564 22.84000001 12.09000000 33.03000001 - 469 157 1 -1.1128 21.65600000 14.97100000 5.61499999 - 470 157 2 0.5564 21.68999999 15.86000000 3.97699999 - 471 157 2 0.5564 19.96400000 14.22500000 5.77400000 - 472 158 1 -1.1128 28.53900001 21.49200001 9.82000000 - 473 158 2 0.5564 27.28800001 22.18100001 8.68800000 - 474 158 2 0.5564 28.06500000 22.42000000 11.60200000 - 475 159 1 -1.1128 28.36399999 16.01999999 11.10900001 - 476 159 2 0.5564 30.03300000 16.64900000 12.08900000 - 477 159 2 0.5564 28.45600000 17.44000000 10.08200000 - 478 160 1 -1.1128 0.05400000 13.68600001 18.10300000 - 479 160 2 0.5564 -1.71400000 12.92800000 18.84099999 - 480 160 2 0.5564 1.00800000 12.42899999 17.38300000 - 481 161 1 -1.1128 24.63600001 12.89400001 29.95700000 - 482 161 2 0.5564 25.90600000 13.91400000 31.18300000 - 483 161 2 0.5564 25.64100000 11.60900000 29.16200000 - 484 162 1 -1.1128 21.54800000 17.25000000 0.74900000 - 485 162 2 0.5564 21.84300000 19.02600000 0.90500001 - 486 162 2 0.5564 20.38500001 16.71600000 -0.69700001 - 487 163 1 -1.1128 26.09499999 27.27400001 4.52000000 - 488 163 2 0.5564 27.88900000 26.45800000 4.50500000 - 489 163 2 0.5564 25.64800000 26.96999999 6.16500000 - 490 164 1 -1.1128 23.61000000 22.51499999 8.00800000 - 491 164 2 0.5564 22.65300000 21.18700000 8.73900000 - 492 164 2 0.5564 22.28600000 24.09499999 8.44400000 - 493 165 1 -1.1128 27.35500000 18.92900000 18.18000000 - 494 165 2 0.5564 27.20000000 20.34900001 17.15500000 - 495 165 2 0.5564 25.57899999 18.32200000 18.77000000 - 496 166 1 -1.1128 26.76500001 23.63299999 14.44400000 - 497 166 2 0.5564 27.44100000 25.29800000 13.65099999 - 498 166 2 0.5564 25.08600000 24.25600001 14.74900000 - 499 167 1 -1.1128 31.47800001 20.76899999 20.98600000 - 500 167 2 0.5564 30.44000000 22.50900000 21.13499999 - 501 167 2 0.5564 30.56700000 19.65600000 20.04300000 - 502 168 1 -1.1128 24.81199999 20.41200000 32.66800001 - 503 168 2 0.5564 26.24199999 21.47800001 31.87400000 - 504 168 2 0.5564 25.78699999 19.02300001 33.15800000 - 505 169 1 -1.1128 22.10500001 29.07600000 0.92800000 - 506 169 2 0.5564 23.29599999 27.92299999 1.73900000 - 507 169 2 0.5564 22.62300000 30.99400001 0.88200000 - 508 170 1 -1.1128 29.57199999 31.25600001 8.62599999 - 509 170 2 0.5564 30.79500000 30.20299999 7.73600001 - 510 170 2 0.5564 28.27700001 31.51900000 7.25999999 - 511 171 1 -1.1128 31.81700000 34.84300000 18.28300000 - 512 171 2 0.5564 32.43800000 34.38899999 16.47400000 - 513 171 2 0.5564 32.74300001 36.42200000 18.34100000 - 514 172 1 -1.1128 27.91500001 25.60099999 19.03300000 - 515 172 2 0.5564 29.35800000 26.56099999 19.19000000 - 516 172 2 0.5564 28.14800001 24.42899999 17.53000000 - 517 173 1 -1.1128 24.54800000 24.65400001 24.02500000 - 518 173 2 0.5564 25.52800001 25.63500000 22.82400000 - 519 173 2 0.5564 25.29999999 25.20000000 25.64500000 - 520 174 1 -1.1128 28.53999999 22.92200000 30.37000000 - 521 174 2 0.5564 27.41399999 24.09600000 29.78100000 - 522 174 2 0.5564 29.67400000 23.91400000 31.87299999 - 523 175 1 -1.1128 24.96900001 33.62300000 1.01400000 - 524 175 2 0.5564 26.52100001 33.05800000 1.51799999 - 525 175 2 0.5564 24.99000000 34.32200000 -0.68299999 - 526 176 1 -1.1128 23.07500000 32.17099999 11.32400001 - 527 176 2 0.5564 23.31600000 32.77500000 13.09700000 - 528 176 2 0.5564 24.46000001 33.20299999 10.66199999 - 529 177 1 -1.1128 27.49699999 2.73600001 17.22400001 - 530 177 2 0.5564 28.39700000 3.41500000 15.71500001 - 531 177 2 0.5564 28.23400001 1.23300000 17.41200000 - 532 178 1 -1.1128 26.36900000 33.06000000 22.07700001 - 533 178 2 0.5564 26.17000001 34.74600000 22.26399999 - 534 178 2 0.5564 27.59200000 32.40399999 23.32099999 - 535 179 1 -1.1128 30.22099999 30.95000000 25.84300000 - 536 179 2 0.5564 30.30500000 29.03799999 26.20800000 - 537 179 2 0.5564 30.36300001 31.97900000 27.41399999 - 538 180 1 -1.1128 24.97300001 26.73200000 28.60700001 - 539 180 2 0.5564 25.38500001 28.36900000 29.24800000 - 540 180 2 0.5564 23.33000000 26.59699999 29.23400001 - 541 181 1 -1.1128 32.16500000 4.85700000 2.25800000 - 542 181 2 0.5564 32.41700001 6.19500001 1.15700000 - 543 181 2 0.5564 32.61499999 3.72700000 1.11200000 - 544 182 1 -1.1128 28.06699999 3.53299999 5.21699999 - 545 182 2 0.5564 26.96000000 4.44699999 4.15800000 - 546 182 2 0.5564 29.87500000 3.86300000 4.44800000 - 547 183 1 -1.1128 33.27900000 2.78200000 13.02800000 - 548 183 2 0.5564 33.70799999 3.95500001 11.81700000 - 549 183 2 0.5564 33.65600000 3.54500000 14.63100000 - 550 184 1 -1.1128 34.27799999 4.94400001 17.49200001 - 551 184 2 0.5564 33.43800000 6.56300000 17.87600001 - 552 184 2 0.5564 34.90600000 4.45200000 18.99499999 - 553 185 1 -1.1128 32.36300001 1.90800001 26.09199999 - 554 185 2 0.5564 31.94099999 1.68299999 24.26800000 - 555 185 2 0.5564 33.85000000 1.39000000 26.90400000 - 556 186 1 -1.1128 27.98200000 0.41799999 28.24100000 - 557 186 2 0.5564 27.51600000 2.08000001 28.30900000 - 558 186 2 0.5564 29.59300001 0.17600000 27.29900001 - 559 187 1 -1.1128 28.84500000 14.67200001 2.72400000 - 560 187 2 0.5564 27.96299999 13.93000001 4.13900000 - 561 187 2 0.5564 30.38599999 15.71400000 3.37900000 - 562 188 1 -1.1128 28.08300000 10.61800001 14.29800000 - 563 188 2 0.5564 28.62300000 12.15999999 13.29300000 - 564 188 2 0.5564 26.48599999 11.01500000 15.37900000 - 565 189 1 -1.1128 33.86700000 10.54500000 13.30600001 - 566 189 2 0.5564 35.16500000 9.61200000 13.81000000 - 567 189 2 0.5564 33.61499999 10.27000001 11.51300000 - 568 190 1 -1.1128 31.79000001 9.69600000 18.22300000 - 569 190 2 0.5564 30.48400000 9.33400000 19.42100001 - 570 190 2 0.5564 30.83399999 10.09600000 16.92900000 - 571 191 1 -1.1128 30.14100001 15.00599999 21.53200001 - 572 191 2 0.5564 28.56499999 15.59399999 22.09899999 - 573 191 2 0.5564 30.94200000 14.25299999 23.07700001 - 574 192 1 -1.1128 32.79799999 10.73200000 30.67999999 - 575 192 2 0.5564 34.07300001 9.52800001 30.79900000 - 576 192 2 0.5564 32.99100001 11.51200000 28.98300000 - 577 193 1 -1.1128 33.65200000 16.26500000 5.08600000 - 578 193 2 0.5564 35.39900001 16.23899999 4.72999999 - 579 193 2 0.5564 33.50300001 17.93900000 5.63100000 - 580 194 1 -1.1128 31.94700000 10.79900000 7.94300000 - 581 194 2 0.5564 29.89400001 10.54900000 7.61899999 - 582 194 2 0.5564 32.27099999 12.41399999 7.07500000 - 583 195 1 -1.1128 0.32900000 15.51600000 11.74600000 - 584 195 2 0.5564 -0.44600001 14.24900001 12.93900000 - 585 195 2 0.5564 -0.68500000 17.01800000 11.93500000 - 586 196 1 -1.1128 4.26200000 19.16500000 14.30800000 - 587 196 2 0.5564 3.57899999 17.69100000 14.91999999 - 588 196 2 0.5564 5.72299999 19.18300000 15.20400000 - 589 197 1 -1.1128 32.99499999 13.54600001 25.94800001 - 590 197 2 0.5564 32.16699999 15.06000000 26.78699999 - 591 197 2 0.5564 34.42499999 13.80000000 25.00700000 - 592 198 1 -1.1128 1.77299999 13.52400000 34.03700001 - 593 198 2 0.5564 0.22700001 14.40900000 33.44600001 - 594 198 2 0.5564 2.16699999 14.67000000 35.51099999 - 595 199 1 -1.1128 33.02900000 20.52899999 7.24700000 - 596 199 2 0.5564 34.38800000 21.41399999 8.00300000 - 597 199 2 0.5564 31.45100000 20.83100000 8.18200000 - 598 200 1 -1.1128 2.03700001 24.25000000 10.25100000 - 599 200 2 0.5564 3.74300001 25.00800000 9.87600001 - 600 200 2 0.5564 1.89400001 25.04300000 11.90300000 - 601 201 1 -1.1128 32.75300000 19.25900000 13.97600001 - 602 201 2 0.5564 32.79200000 20.88600000 13.79200000 - 603 201 2 0.5564 34.33400000 18.79900000 14.97600001 - 604 202 1 -1.1128 0.39600001 18.67300000 18.69900000 - 605 202 2 0.5564 -1.21100000 18.95000000 19.12700001 - 606 202 2 0.5564 0.46900000 16.97699999 18.43599999 - 607 203 1 -1.1128 30.85499999 18.37000000 27.95899999 - 608 203 2 0.5564 29.75900000 19.68100000 28.68999999 - 609 203 2 0.5564 32.10300000 19.47700000 26.76300000 - 610 204 1 -1.1128 27.72299999 15.99200000 33.09100001 - 611 204 2 0.5564 29.39000000 16.42300000 32.19199999 - 612 204 2 0.5564 27.80100001 15.85899999 34.80400001 - 613 205 1 -1.1128 31.06800000 27.89499999 3.34800000 - 614 205 2 0.5564 32.51700000 27.82500000 4.61000000 - 615 205 2 0.5564 31.52899999 29.45900000 2.32400001 - 616 206 1 -1.1128 35.03900000 28.00800000 6.66300000 - 617 206 2 0.5564 35.96599999 26.93399999 7.68299999 - 618 206 2 0.5564 36.05500001 28.33600000 5.33600000 - 619 207 1 -1.1128 29.35600001 28.19599999 13.02500000 - 620 207 2 0.5564 29.20999999 29.33500001 14.58900001 - 621 207 2 0.5564 28.87400000 29.62900001 11.86700000 - 622 208 1 -1.1128 32.38599999 28.43400000 18.96100000 - 623 208 2 0.5564 33.36799999 28.57400000 20.41099999 - 624 208 2 0.5564 33.41000001 27.40600001 17.94900000 - 625 209 1 -1.1128 30.89799999 25.39000000 25.79900000 - 626 209 2 0.5564 32.36900000 25.91299999 24.58000000 - 627 209 2 0.5564 31.31700001 24.07500000 27.02900000 - 628 210 1 -1.1128 32.25900000 25.61100001 33.10400000 - 629 210 2 0.5564 32.23800001 25.73600001 34.80600000 - 630 210 2 0.5564 33.91999999 25.04199999 32.77500000 - 631 211 1 -1.1128 30.29000000 32.64500000 1.34100000 - 632 211 2 0.5564 29.94900000 32.79300000 -0.43000000 - 633 211 2 0.5564 31.76199999 33.34000000 1.84700001 - 634 212 1 -1.1128 25.53599999 34.23499999 6.46900000 - 635 212 2 0.5564 25.71600000 36.05900001 6.65099999 - 636 212 2 0.5564 25.28300000 33.86599999 4.89499999 - 637 213 1 -1.1128 31.67400000 33.16100000 13.10599999 - 638 213 2 0.5564 31.79300000 34.86300000 13.28100001 - 639 213 2 0.5564 30.42499999 32.92800000 11.78300001 - 640 214 1 -1.1128 33.84400001 32.66800001 22.29599999 - 641 214 2 0.5564 32.75000000 32.23400001 23.52400000 - 642 214 2 0.5564 32.91700000 32.87500000 20.73600001 - 643 215 1 -1.1128 31.60300000 30.54200000 30.80499999 - 644 215 2 0.5564 33.45100000 30.80400001 30.46799999 - 645 215 2 0.5564 31.57500001 28.81599999 31.75600000 - 646 216 1 -1.1128 26.29500001 31.23499999 30.59900000 - 647 216 2 0.5564 27.83399999 30.51499999 30.60700001 - 648 216 2 0.5564 26.36200000 32.91999999 29.85600000 - -Bonds - - 1 1 1 2 - 2 1 1 3 - 3 1 4 5 - 4 1 4 6 - 5 1 7 8 - 6 1 7 9 - 7 1 10 11 - 8 1 10 12 - 9 1 13 14 - 10 1 13 15 - 11 1 16 17 - 12 1 16 18 - 13 1 19 20 - 14 1 19 21 - 15 1 22 23 - 16 1 22 24 - 17 1 25 26 - 18 1 25 27 - 19 1 28 29 - 20 1 28 30 - 21 1 31 32 - 22 1 31 33 - 23 1 34 35 - 24 1 34 36 - 25 1 37 38 - 26 1 37 39 - 27 1 40 41 - 28 1 40 42 - 29 1 43 44 - 30 1 43 45 - 31 1 46 47 - 32 1 46 48 - 33 1 49 50 - 34 1 49 51 - 35 1 52 53 - 36 1 52 54 - 37 1 55 56 - 38 1 55 57 - 39 1 58 59 - 40 1 58 60 - 41 1 61 62 - 42 1 61 63 - 43 1 64 65 - 44 1 64 66 - 45 1 67 68 - 46 1 67 69 - 47 1 70 71 - 48 1 70 72 - 49 1 73 74 - 50 1 73 75 - 51 1 76 77 - 52 1 76 78 - 53 1 79 80 - 54 1 79 81 - 55 1 82 83 - 56 1 82 84 - 57 1 85 86 - 58 1 85 87 - 59 1 88 89 - 60 1 88 90 - 61 1 91 92 - 62 1 91 93 - 63 1 94 95 - 64 1 94 96 - 65 1 97 98 - 66 1 97 99 - 67 1 100 101 - 68 1 100 102 - 69 1 103 104 - 70 1 103 105 - 71 1 106 107 - 72 1 106 108 - 73 1 109 110 - 74 1 109 111 - 75 1 112 113 - 76 1 112 114 - 77 1 115 116 - 78 1 115 117 - 79 1 118 119 - 80 1 118 120 - 81 1 121 122 - 82 1 121 123 - 83 1 124 125 - 84 1 124 126 - 85 1 127 128 - 86 1 127 129 - 87 1 130 131 - 88 1 130 132 - 89 1 133 134 - 90 1 133 135 - 91 1 136 137 - 92 1 136 138 - 93 1 139 140 - 94 1 139 141 - 95 1 142 143 - 96 1 142 144 - 97 1 145 146 - 98 1 145 147 - 99 1 148 149 - 100 1 148 150 - 101 1 151 152 - 102 1 151 153 - 103 1 154 155 - 104 1 154 156 - 105 1 157 158 - 106 1 157 159 - 107 1 160 161 - 108 1 160 162 - 109 1 163 164 - 110 1 163 165 - 111 1 166 167 - 112 1 166 168 - 113 1 169 170 - 114 1 169 171 - 115 1 172 173 - 116 1 172 174 - 117 1 175 176 - 118 1 175 177 - 119 1 178 179 - 120 1 178 180 - 121 1 181 182 - 122 1 181 183 - 123 1 184 185 - 124 1 184 186 - 125 1 187 188 - 126 1 187 189 - 127 1 190 191 - 128 1 190 192 - 129 1 193 194 - 130 1 193 195 - 131 1 196 197 - 132 1 196 198 - 133 1 199 200 - 134 1 199 201 - 135 1 202 203 - 136 1 202 204 - 137 1 205 206 - 138 1 205 207 - 139 1 208 209 - 140 1 208 210 - 141 1 211 212 - 142 1 211 213 - 143 1 214 215 - 144 1 214 216 - 145 1 217 218 - 146 1 217 219 - 147 1 220 221 - 148 1 220 222 - 149 1 223 224 - 150 1 223 225 - 151 1 226 227 - 152 1 226 228 - 153 1 229 230 - 154 1 229 231 - 155 1 232 233 - 156 1 232 234 - 157 1 235 236 - 158 1 235 237 - 159 1 238 239 - 160 1 238 240 - 161 1 241 242 - 162 1 241 243 - 163 1 244 245 - 164 1 244 246 - 165 1 247 248 - 166 1 247 249 - 167 1 250 251 - 168 1 250 252 - 169 1 253 254 - 170 1 253 255 - 171 1 256 257 - 172 1 256 258 - 173 1 259 260 - 174 1 259 261 - 175 1 262 263 - 176 1 262 264 - 177 1 265 266 - 178 1 265 267 - 179 1 268 269 - 180 1 268 270 - 181 1 271 272 - 182 1 271 273 - 183 1 274 275 - 184 1 274 276 - 185 1 277 278 - 186 1 277 279 - 187 1 280 281 - 188 1 280 282 - 189 1 283 284 - 190 1 283 285 - 191 1 286 287 - 192 1 286 288 - 193 1 289 290 - 194 1 289 291 - 195 1 292 293 - 196 1 292 294 - 197 1 295 296 - 198 1 295 297 - 199 1 298 299 - 200 1 298 300 - 201 1 301 302 - 202 1 301 303 - 203 1 304 305 - 204 1 304 306 - 205 1 307 308 - 206 1 307 309 - 207 1 310 311 - 208 1 310 312 - 209 1 313 314 - 210 1 313 315 - 211 1 316 317 - 212 1 316 318 - 213 1 319 320 - 214 1 319 321 - 215 1 322 323 - 216 1 322 324 - 217 1 325 326 - 218 1 325 327 - 219 1 328 329 - 220 1 328 330 - 221 1 331 332 - 222 1 331 333 - 223 1 334 335 - 224 1 334 336 - 225 1 337 338 - 226 1 337 339 - 227 1 340 341 - 228 1 340 342 - 229 1 343 344 - 230 1 343 345 - 231 1 346 347 - 232 1 346 348 - 233 1 349 350 - 234 1 349 351 - 235 1 352 353 - 236 1 352 354 - 237 1 355 356 - 238 1 355 357 - 239 1 358 359 - 240 1 358 360 - 241 1 361 362 - 242 1 361 363 - 243 1 364 365 - 244 1 364 366 - 245 1 367 368 - 246 1 367 369 - 247 1 370 371 - 248 1 370 372 - 249 1 373 374 - 250 1 373 375 - 251 1 376 377 - 252 1 376 378 - 253 1 379 380 - 254 1 379 381 - 255 1 382 383 - 256 1 382 384 - 257 1 385 386 - 258 1 385 387 - 259 1 388 389 - 260 1 388 390 - 261 1 391 392 - 262 1 391 393 - 263 1 394 395 - 264 1 394 396 - 265 1 397 398 - 266 1 397 399 - 267 1 400 401 - 268 1 400 402 - 269 1 403 404 - 270 1 403 405 - 271 1 406 407 - 272 1 406 408 - 273 1 409 410 - 274 1 409 411 - 275 1 412 413 - 276 1 412 414 - 277 1 415 416 - 278 1 415 417 - 279 1 418 419 - 280 1 418 420 - 281 1 421 422 - 282 1 421 423 - 283 1 424 425 - 284 1 424 426 - 285 1 427 428 - 286 1 427 429 - 287 1 430 431 - 288 1 430 432 - 289 1 433 434 - 290 1 433 435 - 291 1 436 437 - 292 1 436 438 - 293 1 439 440 - 294 1 439 441 - 295 1 442 443 - 296 1 442 444 - 297 1 445 446 - 298 1 445 447 - 299 1 448 449 - 300 1 448 450 - 301 1 451 452 - 302 1 451 453 - 303 1 454 455 - 304 1 454 456 - 305 1 457 458 - 306 1 457 459 - 307 1 460 461 - 308 1 460 462 - 309 1 463 464 - 310 1 463 465 - 311 1 466 467 - 312 1 466 468 - 313 1 469 470 - 314 1 469 471 - 315 1 472 473 - 316 1 472 474 - 317 1 475 476 - 318 1 475 477 - 319 1 478 479 - 320 1 478 480 - 321 1 481 482 - 322 1 481 483 - 323 1 484 485 - 324 1 484 486 - 325 1 487 488 - 326 1 487 489 - 327 1 490 491 - 328 1 490 492 - 329 1 493 494 - 330 1 493 495 - 331 1 496 497 - 332 1 496 498 - 333 1 499 500 - 334 1 499 501 - 335 1 502 503 - 336 1 502 504 - 337 1 505 506 - 338 1 505 507 - 339 1 508 509 - 340 1 508 510 - 341 1 511 512 - 342 1 511 513 - 343 1 514 515 - 344 1 514 516 - 345 1 517 518 - 346 1 517 519 - 347 1 520 521 - 348 1 520 522 - 349 1 523 524 - 350 1 523 525 - 351 1 526 527 - 352 1 526 528 - 353 1 529 530 - 354 1 529 531 - 355 1 532 533 - 356 1 532 534 - 357 1 535 536 - 358 1 535 537 - 359 1 538 539 - 360 1 538 540 - 361 1 541 542 - 362 1 541 543 - 363 1 544 545 - 364 1 544 546 - 365 1 547 548 - 366 1 547 549 - 367 1 550 551 - 368 1 550 552 - 369 1 553 554 - 370 1 553 555 - 371 1 556 557 - 372 1 556 558 - 373 1 559 560 - 374 1 559 561 - 375 1 562 563 - 376 1 562 564 - 377 1 565 566 - 378 1 565 567 - 379 1 568 569 - 380 1 568 570 - 381 1 571 572 - 382 1 571 573 - 383 1 574 575 - 384 1 574 576 - 385 1 577 578 - 386 1 577 579 - 387 1 580 581 - 388 1 580 582 - 389 1 583 584 - 390 1 583 585 - 391 1 586 587 - 392 1 586 588 - 393 1 589 590 - 394 1 589 591 - 395 1 592 593 - 396 1 592 594 - 397 1 595 596 - 398 1 595 597 - 399 1 598 599 - 400 1 598 600 - 401 1 601 602 - 402 1 601 603 - 403 1 604 605 - 404 1 604 606 - 405 1 607 608 - 406 1 607 609 - 407 1 610 611 - 408 1 610 612 - 409 1 613 614 - 410 1 613 615 - 411 1 616 617 - 412 1 616 618 - 413 1 619 620 - 414 1 619 621 - 415 1 622 623 - 416 1 622 624 - 417 1 625 626 - 418 1 625 627 - 419 1 628 629 - 420 1 628 630 - 421 1 631 632 - 422 1 631 633 - 423 1 634 635 - 424 1 634 636 - 425 1 637 638 - 426 1 637 639 - 427 1 640 641 - 428 1 640 642 - 429 1 643 644 - 430 1 643 645 - 431 1 646 647 - 432 1 646 648 - -Angles - - 1 1 2 1 3 - 2 1 5 4 6 - 3 1 8 7 9 - 4 1 11 10 12 - 5 1 14 13 15 - 6 1 17 16 18 - 7 1 20 19 21 - 8 1 23 22 24 - 9 1 26 25 27 - 10 1 29 28 30 - 11 1 32 31 33 - 12 1 35 34 36 - 13 1 38 37 39 - 14 1 41 40 42 - 15 1 44 43 45 - 16 1 47 46 48 - 17 1 50 49 51 - 18 1 53 52 54 - 19 1 56 55 57 - 20 1 59 58 60 - 21 1 62 61 63 - 22 1 65 64 66 - 23 1 68 67 69 - 24 1 71 70 72 - 25 1 74 73 75 - 26 1 77 76 78 - 27 1 80 79 81 - 28 1 83 82 84 - 29 1 86 85 87 - 30 1 89 88 90 - 31 1 92 91 93 - 32 1 95 94 96 - 33 1 98 97 99 - 34 1 101 100 102 - 35 1 104 103 105 - 36 1 107 106 108 - 37 1 110 109 111 - 38 1 113 112 114 - 39 1 116 115 117 - 40 1 119 118 120 - 41 1 122 121 123 - 42 1 125 124 126 - 43 1 128 127 129 - 44 1 131 130 132 - 45 1 134 133 135 - 46 1 137 136 138 - 47 1 140 139 141 - 48 1 143 142 144 - 49 1 146 145 147 - 50 1 149 148 150 - 51 1 152 151 153 - 52 1 155 154 156 - 53 1 158 157 159 - 54 1 161 160 162 - 55 1 164 163 165 - 56 1 167 166 168 - 57 1 170 169 171 - 58 1 173 172 174 - 59 1 176 175 177 - 60 1 179 178 180 - 61 1 182 181 183 - 62 1 185 184 186 - 63 1 188 187 189 - 64 1 191 190 192 - 65 1 194 193 195 - 66 1 197 196 198 - 67 1 200 199 201 - 68 1 203 202 204 - 69 1 206 205 207 - 70 1 209 208 210 - 71 1 212 211 213 - 72 1 215 214 216 - 73 1 218 217 219 - 74 1 221 220 222 - 75 1 224 223 225 - 76 1 227 226 228 - 77 1 230 229 231 - 78 1 233 232 234 - 79 1 236 235 237 - 80 1 239 238 240 - 81 1 242 241 243 - 82 1 245 244 246 - 83 1 248 247 249 - 84 1 251 250 252 - 85 1 254 253 255 - 86 1 257 256 258 - 87 1 260 259 261 - 88 1 263 262 264 - 89 1 266 265 267 - 90 1 269 268 270 - 91 1 272 271 273 - 92 1 275 274 276 - 93 1 278 277 279 - 94 1 281 280 282 - 95 1 284 283 285 - 96 1 287 286 288 - 97 1 290 289 291 - 98 1 293 292 294 - 99 1 296 295 297 - 100 1 299 298 300 - 101 1 302 301 303 - 102 1 305 304 306 - 103 1 308 307 309 - 104 1 311 310 312 - 105 1 314 313 315 - 106 1 317 316 318 - 107 1 320 319 321 - 108 1 323 322 324 - 109 1 326 325 327 - 110 1 329 328 330 - 111 1 332 331 333 - 112 1 335 334 336 - 113 1 338 337 339 - 114 1 341 340 342 - 115 1 344 343 345 - 116 1 347 346 348 - 117 1 350 349 351 - 118 1 353 352 354 - 119 1 356 355 357 - 120 1 359 358 360 - 121 1 362 361 363 - 122 1 365 364 366 - 123 1 368 367 369 - 124 1 371 370 372 - 125 1 374 373 375 - 126 1 377 376 378 - 127 1 380 379 381 - 128 1 383 382 384 - 129 1 386 385 387 - 130 1 389 388 390 - 131 1 392 391 393 - 132 1 395 394 396 - 133 1 398 397 399 - 134 1 401 400 402 - 135 1 404 403 405 - 136 1 407 406 408 - 137 1 410 409 411 - 138 1 413 412 414 - 139 1 416 415 417 - 140 1 419 418 420 - 141 1 422 421 423 - 142 1 425 424 426 - 143 1 428 427 429 - 144 1 431 430 432 - 145 1 434 433 435 - 146 1 437 436 438 - 147 1 440 439 441 - 148 1 443 442 444 - 149 1 446 445 447 - 150 1 449 448 450 - 151 1 452 451 453 - 152 1 455 454 456 - 153 1 458 457 459 - 154 1 461 460 462 - 155 1 464 463 465 - 156 1 467 466 468 - 157 1 470 469 471 - 158 1 473 472 474 - 159 1 476 475 477 - 160 1 479 478 480 - 161 1 482 481 483 - 162 1 485 484 486 - 163 1 488 487 489 - 164 1 491 490 492 - 165 1 494 493 495 - 166 1 497 496 498 - 167 1 500 499 501 - 168 1 503 502 504 - 169 1 506 505 507 - 170 1 509 508 510 - 171 1 512 511 513 - 172 1 515 514 516 - 173 1 518 517 519 - 174 1 521 520 522 - 175 1 524 523 525 - 176 1 527 526 528 - 177 1 530 529 531 - 178 1 533 532 534 - 179 1 536 535 537 - 180 1 539 538 540 - 181 1 542 541 543 - 182 1 545 544 546 - 183 1 548 547 549 - 184 1 551 550 552 - 185 1 554 553 555 - 186 1 557 556 558 - 187 1 560 559 561 - 188 1 563 562 564 - 189 1 566 565 567 - 190 1 569 568 570 - 191 1 572 571 573 - 192 1 575 574 576 - 193 1 578 577 579 - 194 1 581 580 582 - 195 1 584 583 585 - 196 1 587 586 588 - 197 1 590 589 591 - 198 1 593 592 594 - 199 1 596 595 597 - 200 1 599 598 600 - 201 1 602 601 603 - 202 1 605 604 606 - 203 1 608 607 609 - 204 1 611 610 612 - 205 1 614 613 615 - 206 1 617 616 618 - 207 1 620 619 621 - 208 1 623 622 624 - 209 1 626 625 627 - 210 1 629 628 630 - 211 1 632 631 633 - 212 1 635 634 636 - 213 1 638 637 639 - 214 1 641 640 642 - 215 1 644 643 645 - 216 1 647 646 648 diff --git a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/in.lmp b/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/in.lmp deleted file mode 100644 index dca83c85d..000000000 --- a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/in.lmp +++ /dev/null @@ -1,32 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.lmp -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi h2o-trpmd 32345 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/run.sh b/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/run.sh deleted file mode 100644 index 802f8e4b6..000000000 --- a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/run.sh +++ /dev/null @@ -1,16 +0,0 @@ -ipi=i-pi -lmp=lmp_mpi -sleep_time=10 - -${ipi} input.xml > log.i-pi & -echo "# i-PI is running" - -echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" -sleep ${sleep_time} - -${lmp} < in.lmp > /dev/null & -echo "# LAMMPS is running" - -wait - -echo "# Simulation complete" diff --git a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz b/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml b/examples/features/path_integral_quantum_dynamics/TRPMD_liquid_water/input.xml similarity index 92% rename from examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml rename to examples/features/path_integral_quantum_dynamics/TRPMD_liquid_water/input.xml index 49ae1b1f7..a82a0e97a 100644 --- a/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml +++ b/examples/features/path_integral_quantum_dynamics/TRPMD_liquid_water/input.xml @@ -10,7 +10,7 @@ 32415 - +
h2o-trpmd
@@ -19,7 +19,7 @@ 300 - + diff --git a/examples/features/path_integral_quantum_dynamics/TRPMD_liquid_water/run.sh b/examples/features/path_integral_quantum_dynamics/TRPMD_liquid_water/run.sh new file mode 100644 index 000000000..32b10a10e --- /dev/null +++ b/examples/features/path_integral_quantum_dynamics/TRPMD_liquid_water/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +driver='i-pi-driver -u -a h2o-trpmd -m qtip4pf' +sleep_time=4 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing DRIVER" +sleep ${sleep_time} + +${driver} & +echo "# DRIVER is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/path_integral_quantum_dynamics/TRPMD_liquid_water/water_216.xyz b/examples/features/path_integral_quantum_dynamics/TRPMD_liquid_water/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/path_integral_quantum_dynamics/TRPMD_liquid_water/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_quantum_dynamics/two_temperature_PILE/README b/examples/features/path_integral_quantum_dynamics/two_temperature_PILE_water_molecule/README similarity index 100% rename from examples/features/path_integral_quantum_dynamics/two_temperature_PILE/README rename to examples/features/path_integral_quantum_dynamics/two_temperature_PILE_water_molecule/README diff --git a/examples/features/path_integral_quantum_dynamics/two_temperature_PILE/input.xml b/examples/features/path_integral_quantum_dynamics/two_temperature_PILE_water_molecule/input.xml similarity index 100% rename from examples/features/path_integral_quantum_dynamics/two_temperature_PILE/input.xml rename to examples/features/path_integral_quantum_dynamics/two_temperature_PILE_water_molecule/input.xml diff --git a/examples/features/path_integral_quantum_dynamics/two_temperature_PILE/therm_checkpoint.chk b/examples/features/path_integral_quantum_dynamics/two_temperature_PILE_water_molecule/therm_checkpoint.chk similarity index 100% rename from examples/features/path_integral_quantum_dynamics/two_temperature_PILE/therm_checkpoint.chk rename to examples/features/path_integral_quantum_dynamics/two_temperature_PILE_water_molecule/therm_checkpoint.chk diff --git a/examples/features/replay/replay_with_many_beads/data.hessian b/examples/features/replay/replay_with_many_beads_water_molecule/data.hessian similarity index 100% rename from examples/features/replay/replay_with_many_beads/data.hessian rename to examples/features/replay/replay_with_many_beads_water_molecule/data.hessian diff --git a/examples/features/replay/replay_with_many_beads/data.ref b/examples/features/replay/replay_with_many_beads_water_molecule/data.ref similarity index 100% rename from examples/features/replay/replay_with_many_beads/data.ref rename to examples/features/replay/replay_with_many_beads_water_molecule/data.ref diff --git a/examples/features/replay/replay_with_many_beads/init.xyz b/examples/features/replay/replay_with_many_beads_water_molecule/init.xyz similarity index 100% rename from examples/features/replay/replay_with_many_beads/init.xyz rename to examples/features/replay/replay_with_many_beads_water_molecule/init.xyz diff --git a/examples/features/replay/replay_with_many_beads/input.xml b/examples/features/replay/replay_with_many_beads_water_molecule/input.xml similarity index 100% rename from examples/features/replay/replay_with_many_beads/input.xml rename to examples/features/replay/replay_with_many_beads_water_molecule/input.xml diff --git a/examples/features/replay/replay_with_many_beads/traj.pos_0.xyz b/examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_0.xyz similarity index 100% rename from examples/features/replay/replay_with_many_beads/traj.pos_0.xyz rename to examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_0.xyz diff --git a/examples/features/replay/replay_with_many_beads/traj.pos_1.xyz b/examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_1.xyz similarity index 100% rename from examples/features/replay/replay_with_many_beads/traj.pos_1.xyz rename to examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_1.xyz diff --git a/examples/features/replay/replay_with_many_beads/traj.pos_2.xyz b/examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_2.xyz similarity index 100% rename from examples/features/replay/replay_with_many_beads/traj.pos_2.xyz rename to examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_2.xyz diff --git a/examples/features/replay/replay_with_many_beads/traj.pos_3.xyz b/examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_3.xyz similarity index 100% rename from examples/features/replay/replay_with_many_beads/traj.pos_3.xyz rename to examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_3.xyz diff --git a/examples/features/replay/replay_with_many_beads/traj.pos_4.xyz b/examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_4.xyz similarity index 100% rename from examples/features/replay/replay_with_many_beads/traj.pos_4.xyz rename to examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_4.xyz diff --git a/examples/features/replay/replay_with_many_beads/traj.pos_5.xyz b/examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_5.xyz similarity index 100% rename from examples/features/replay/replay_with_many_beads/traj.pos_5.xyz rename to examples/features/replay/replay_with_many_beads_water_molecule/traj.pos_5.xyz diff --git a/examples/features/ring_polymer_instanton/README.md b/examples/features/ring_polymer_instanton/README.md index 9b3b656e9..44d151f50 100644 --- a/examples/features/ring_polymer_instanton/README.md +++ b/examples/features/ring_polymer_instanton/README.md @@ -1,5 +1,8 @@ Ring-polymer instanton Calculations ================================================= -Rates: Ring-polymer Instanton calculation of (thermal) rate constants -Tunneling_splitting : Ring-polymer Instanton calculations of tunneling splittings +rates_1D_double_well: vanilla instanton rate calculation for 1D double well +rates_2D_muller_brown: vanilla instanton rate calculation for 2D muller brown potential +rates_multiD_CH4_H: instanton rate calculation for multiD CH4+H reaction (Inside this example, many non-vanilla optimization are presented) + +tunneling_splitting_water_trimer : Ring-polymer Instanton tunneling splitting calculation for a water trimer diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Constrained_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Constrained_optimization/ch4h.xyz deleted file mode 120000 index f829cba8e..000000000 --- a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Constrained_optimization/ch4h.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/ch4h.xyz deleted file mode 120000 index f829cba8e..000000000 --- a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/ch4h.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/ch4h.xyz deleted file mode 120000 index f829cba8e..000000000 --- a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/ch4h.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz deleted file mode 120000 index f829cba8e..000000000 --- a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/ch4h.xyz deleted file mode 120000 index f829cba8e..000000000 --- a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/ch4h.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/README.md b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/README.md deleted file mode 100644 index 6262d4be2..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/README.md +++ /dev/null @@ -1,7 +0,0 @@ -Ring-polymer instanton optimization -================================================= - -water_dimer_instanton_opt: instanton optimization for tun. split calculation -water_dimer_TS: transition state optimization -water_dimer_minimum: geometry optimization -water_dimer_minimum-freq: frequency calculation for geometry optimization diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_TS/init.xyz b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_TS/init.xyz deleted file mode 100644 index 01036330d..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_TS/init.xyz +++ /dev/null @@ -1,10 +0,0 @@ -6 -# CELL(abcABC): 200.00000 200.00000 200.00000 90.00000 90.00000 90.00000 Step: 30 Bead: 0 positions{angstrom} cell{atomic_unit} - O 1.35946e-01 -9.67988e-01 2.41370e-01 - H -7.79760e-01 -8.68954e-01 3.01041e-02 - H 5.35490e-01 -1.44232e+00 -4.71603e-01 - O 1.42452e+00 1.38886e+00 9.26138e-01 - H 1.509691 2.100034 1.326755 - H 9.82027e-01 5.67085e-01 7.04984e-01 - - diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_TS/input.xml b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_TS/input.xml deleted file mode 100644 index 6f9b9cbc3..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_TS/input.xml +++ /dev/null @@ -1,38 +0,0 @@ - - - [ step, potential{electronvolt}] - x_centroid{angstrom} - positions{angstrom} - - 400 - -
localhost
- - - - init.xyz - [200.0, 200.0, 200.0 ] - - - - - - 35 - - - - -1 - - 1e-6 - 1e-6 - 5e-3 - - true - recompute - poly - true - 0.3 - - - - diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/hessian.dat b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/hessian.dat deleted file mode 100644 index de4642a70..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/hessian.dat +++ /dev/null @@ -1 +0,0 @@ -6.085224559827531188e-01 8.157025251635113827e-02 -2.078070992384099813e-01 -3.895821987556062349e-01 -2.435273542143976400e-01 2.890486130451003222e-02 -2.116203618388453889e-01 1.685169537588511735e-01 1.806997238832956931e-01 -3.317950975238737055e-03 -1.629916755060620281e-02 -5.045579392131890883e-03 -1.134018033215403176e-03 3.191335799148514729e-04 2.270706198916581930e-04 -2.867926379825427863e-03 9.420181909903374562e-03 3.021022822815872672e-03 8.157015263212263889e-02 4.042338873139570410e-01 1.854199998453575915e-01 -2.089814150834280182e-01 -1.849003928593977442e-01 -1.389034397183204657e-02 1.339711166900985351e-01 -2.076319943868413509e-01 -1.694823447616785050e-01 -1.629917001384935393e-02 -2.238027923558323640e-02 -8.825141093740489218e-03 3.191335844506112615e-04 1.541174168632510055e-03 1.271297357761415336e-03 9.420182190576428805e-03 9.137604999197648792e-03 5.506532624147218030e-03 -2.078070580547350110e-01 1.854199795753527225e-01 1.943682966216359886e-01 4.791850196214999386e-02 5.808213160133697973e-04 -2.036247660953759489e-02 1.616860417641318437e-01 -1.839534913130055072e-01 -1.706411968672010004e-01 -5.045579090780932807e-03 -8.825139336211471064e-03 3.311151857515043373e-03 2.270706217055284276e-04 1.271297344480372404e-03 -4.066256204984363548e-04 3.021022797547456840e-03 5.506532413350126443e-03 -6.269149381918880104e-03 -3.895821989449428369e-01 -2.089815327420852520e-01 4.791853314201673791e-02 4.018277775002142560e-01 2.213698385799579005e-01 -4.648218385030550986e-02 -1.174651564170758715e-02 -1.182462948836013675e-02 -1.440546778482313349e-03 3.545626896823278473e-04 1.292063155178962974e-03 2.294172708186201226e-04 1.758003350285468336e-04 -4.015105630281873283e-04 -1.592845503843500626e-04 -1.029425938253031303e-03 -1.454228941634438943e-03 -6.593523366096171179e-05 -2.435272323382947635e-01 -1.849003971027295967e-01 5.808186555123287520e-04 2.213697154097822029e-01 1.622629026659198059e-01 -3.426897083177277929e-03 2.272119329665945459e-02 2.248748671656718157e-02 2.665838267594826307e-03 1.292063174913177237e-03 4.562820123052424570e-04 1.478291717822710627e-04 -4.015105722875991420e-04 -4.302496502892050323e-04 -2.465045279770924219e-04 -1.454228970777793339e-03 1.239753582432667756e-04 2.789155162646189678e-04 2.890483063019717164e-02 -1.389034263286036130e-02 -2.036247740776903070e-02 -4.648215158934906888e-02 -3.426893147106502627e-03 1.759174362053045684e-02 1.757312346349832605e-02 1.713699560233624200e-02 2.421678558141326151e-03 2.294172655459281174e-04 1.478291584613294907e-04 -8.103142565014237464e-04 -1.592845506286208121e-04 -2.465045199524784625e-04 2.541842311924637915e-04 -6.593521930178813939e-05 2.789155391282743812e-04 9.051852544249110177e-04 -2.116203614914461961e-01 1.339711315097918687e-01 1.616860523343203182e-01 -1.174651510493752299e-02 2.272119293279308352e-02 1.757312538737604984e-02 2.219591595978809007e-01 -1.577749572234420639e-01 -1.795912058975007441e-01 -1.563921236624743472e-03 3.269983099400686211e-04 2.552062605756799663e-04 2.797631918002863038e-04 1.380978033082083667e-04 6.787430507568248395e-05 2.691875043300817616e-03 6.175366676283711165e-04 8.947610156701674144e-06 1.685169373791262082e-01 -2.076319985319660943e-01 -1.839534990830922756e-01 -1.182462792711797689e-02 2.248748681466200203e-02 1.713699784907523824e-02 -1.577749422051498984e-01 1.863426125289844859e-01 1.683575232682081591e-01 3.269983467855952508e-04 2.081112255060413307e-03 1.770567605619520479e-03 1.380978070340691324e-04 -3.079182005439815017e-04 -3.706282697619241867e-04 6.175365992698578221e-04 -2.971294866252124911e-03 -2.940961370044223311e-03 1.806997101811507467e-01 -1.694823369864633389e-01 -1.706411980504228543e-01 -1.440547146548351067e-03 2.665836743770089341e-03 2.421678173147965175e-03 -1.795911912051264825e-01 1.683575221428358637e-01 1.684291357538650613e-01 2.552062632731749714e-04 1.770567545574669444e-03 -5.166604688687168045e-04 6.787430514897455081e-05 -3.706282643801614429e-04 2.788990702750834827e-05 8.947602049905190036e-06 -2.940961181365289723e-03 2.791546852209600416e-04 -3.317950975244808587e-03 -1.629916755064783618e-02 -5.045579392136661373e-03 3.545626989509553795e-04 1.292063163343439014e-03 2.294172732582918511e-04 -1.563921239916381267e-03 3.269983240199517138e-04 2.552062662950632665e-04 4.381431108030700572e-01 5.221041400688998524e-02 -1.518296496511245819e-01 -2.447706600498645302e-01 1.422865900533916983e-01 1.806235508992552197e-01 -1.888451412370151794e-01 -1.798168979970544978e-01 -2.423294539556229699e-02 -1.629917001384068032e-02 -2.238027923558670584e-02 -8.825141093757402772e-03 1.292063161709763180e-03 4.562820173545888147e-04 1.478291654355683854e-04 3.269983316475308377e-04 2.081112251452622158e-03 1.770567585344506173e-03 5.221050948871382158e-02 5.280763574375784142e-01 2.649313225299718688e-01 1.766456609945579737e-01 -1.859919770070593836e-01 -1.760773670464944873e-01 -2.141760619627827711e-01 -3.222414954637941586e-01 -8.194721114051042865e-02 -5.045579090782667531e-03 -8.825139336200195361e-03 3.311151857513742330e-03 2.294172713440244954e-04 1.478291677516410663e-04 -8.103142620589356623e-04 2.552062686939689934e-04 1.770567562365925329e-03 -5.166604670685075174e-04 -1.518296322875374582e-01 2.649312548112306431e-01 2.164647015223016002e-01 1.995362167162104405e-01 -1.616859648734059463e-01 -1.731002631743994158e-01 -4.314562887795446444e-02 -9.633854733175506446e-02 -4.534861547627862255e-02 -1.134018032893611971e-03 3.191335672930034617e-04 2.270706150019063951e-04 1.758003387237246778e-04 -4.015105647204100792e-04 -1.592845513266301707e-04 2.797631906514656819e-04 1.380978038889070503e-04 6.787430540354522090e-05 -2.447706615737316183e-01 1.766456677704357492e-01 1.995362351796684253e-01 2.209403878491967843e-01 -1.656154111967095277e-01 -1.836883833444080683e-01 2.450872822798294895e-02 -1.108597738017904830e-02 -1.598351220433060979e-02 3.191335984720558572e-04 1.541174170737596993e-03 1.271297372969736050e-03 -4.015105719659163575e-04 -4.302496475240558116e-04 -2.465045245672765895e-04 1.380978066063513754e-04 -3.079182011186086532e-04 -3.706282717080670863e-04 1.422865826195881256e-01 -1.859919763350890987e-01 -1.616859643682310443e-01 -1.656154029493082103e-01 1.954664154342170002e-01 1.769418970082572984e-01 2.327309949656938132e-02 -1.027744542130525074e-02 -1.591009721672821328e-02 2.270706166065256104e-04 1.271297330811618775e-03 -4.066256206513088611e-04 -1.592845503650512640e-04 -2.465045216256192551e-04 2.541842289937017857e-04 6.787430527669356672e-05 -3.706282631970800323e-04 2.788990766632026830e-05 1.806235316205405395e-01 -1.760773659994375184e-01 -1.731002620554916993e-01 -1.836883709294083733e-01 1.769418949578425437e-01 1.743703125349953531e-01 2.929178937354230856e-03 -1.518693504426460450e-03 -1.145498995482226168e-03 -2.867926448126695282e-03 9.420181797821156056e-03 3.021022786732323329e-03 -1.029425960931504985e-03 -1.454228981610274085e-03 -6.593524660178200214e-05 2.691875015778562308e-03 6.175366298990028757e-04 8.947598463364403454e-06 -1.888451429451695751e-01 -2.141759712203546162e-01 -4.314563773385408224e-02 2.450872804369835442e-02 2.327310028165437833e-02 2.929177606859380278e-03 1.655418922947704541e-01 1.823193814926528100e-01 3.725242498840296290e-02 9.420182338485891260e-03 9.137604976904717402e-03 5.506532711412916170e-03 -1.454228919013861657e-03 1.239753516638943120e-04 2.789155473798118554e-04 6.175366503236370819e-04 -2.971294876174743194e-03 -2.940961344290518586e-03 -1.798169851038294020e-01 -3.222414953196438003e-01 -9.633861410216632004e-02 -1.108597866423784509e-02 -1.027744594931994868e-02 -1.518693968621765908e-03 1.823194736982359787e-01 3.262286558165352068e-01 9.501282115628749414e-02 3.021022738296241794e-03 5.506532304791131316e-03 -6.269149344882533892e-03 -6.593523982443422193e-05 2.789155009903787619e-04 9.051852665194030922e-04 8.947581408864230257e-06 -2.940961216649131543e-03 2.791547001517249993e-04 -2.423293632159741195e-02 -8.194714491790121291e-02 -4.534861399329691983e-02 -1.598351005865342178e-02 -1.591009584828205828e-02 -1.145498631641541157e-03 3.725241130035145815e-02 9.501275417705132287e-02 5.157892200312926695e-02 diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/init.xyz b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/init.xyz deleted file mode 100644 index a635c291a..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/init.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 -# CELL(abcABC): 200.00000 200.00000 200.00000 90.00000 90.00000 90.00000 Step: 17 Bead: 0 positions{angstrom} cell{atomic_unit} - O 1.00771e-01 -9.27528e-01 2.18380e-01 - H -7.09363e-01 -1.40515e+00 2.94863e-01 - H 6.82525e-01 -1.45012e+00 -3.12944e-01 - O 1.48338e+00 1.39136e+00 9.15677e-01 - H 9.17464e-01 1.92333e+00 1.44553e+00 - H 9.80853e-01 6.05825e-01 6.93768e-01 diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/input.xml b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/input.xml deleted file mode 100644 index 22c307381..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32-lbfgs/input.xml +++ /dev/null @@ -1,44 +0,0 @@ - - - [ step, potential{electronvolt}] - - 250 - -
localhost
1e-4 - 40051 - - - - init.xyz - [130.18034026, 170.29206049, 240.21758034] - - - - - - 15.85 - - - - 10 - - 1e-5 - 1e-4 - 3e-3 - - 0.5 - true - none - 0.3 - hessian.dat - -2.83973681e-01 - lbfgs - - 1.0e-2 - 150 - - 8 - - - - diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/hessian.dat b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/hessian.dat deleted file mode 100644 index de4642a70..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/hessian.dat +++ /dev/null @@ -1 +0,0 @@ -6.085224559827531188e-01 8.157025251635113827e-02 -2.078070992384099813e-01 -3.895821987556062349e-01 -2.435273542143976400e-01 2.890486130451003222e-02 -2.116203618388453889e-01 1.685169537588511735e-01 1.806997238832956931e-01 -3.317950975238737055e-03 -1.629916755060620281e-02 -5.045579392131890883e-03 -1.134018033215403176e-03 3.191335799148514729e-04 2.270706198916581930e-04 -2.867926379825427863e-03 9.420181909903374562e-03 3.021022822815872672e-03 8.157015263212263889e-02 4.042338873139570410e-01 1.854199998453575915e-01 -2.089814150834280182e-01 -1.849003928593977442e-01 -1.389034397183204657e-02 1.339711166900985351e-01 -2.076319943868413509e-01 -1.694823447616785050e-01 -1.629917001384935393e-02 -2.238027923558323640e-02 -8.825141093740489218e-03 3.191335844506112615e-04 1.541174168632510055e-03 1.271297357761415336e-03 9.420182190576428805e-03 9.137604999197648792e-03 5.506532624147218030e-03 -2.078070580547350110e-01 1.854199795753527225e-01 1.943682966216359886e-01 4.791850196214999386e-02 5.808213160133697973e-04 -2.036247660953759489e-02 1.616860417641318437e-01 -1.839534913130055072e-01 -1.706411968672010004e-01 -5.045579090780932807e-03 -8.825139336211471064e-03 3.311151857515043373e-03 2.270706217055284276e-04 1.271297344480372404e-03 -4.066256204984363548e-04 3.021022797547456840e-03 5.506532413350126443e-03 -6.269149381918880104e-03 -3.895821989449428369e-01 -2.089815327420852520e-01 4.791853314201673791e-02 4.018277775002142560e-01 2.213698385799579005e-01 -4.648218385030550986e-02 -1.174651564170758715e-02 -1.182462948836013675e-02 -1.440546778482313349e-03 3.545626896823278473e-04 1.292063155178962974e-03 2.294172708186201226e-04 1.758003350285468336e-04 -4.015105630281873283e-04 -1.592845503843500626e-04 -1.029425938253031303e-03 -1.454228941634438943e-03 -6.593523366096171179e-05 -2.435272323382947635e-01 -1.849003971027295967e-01 5.808186555123287520e-04 2.213697154097822029e-01 1.622629026659198059e-01 -3.426897083177277929e-03 2.272119329665945459e-02 2.248748671656718157e-02 2.665838267594826307e-03 1.292063174913177237e-03 4.562820123052424570e-04 1.478291717822710627e-04 -4.015105722875991420e-04 -4.302496502892050323e-04 -2.465045279770924219e-04 -1.454228970777793339e-03 1.239753582432667756e-04 2.789155162646189678e-04 2.890483063019717164e-02 -1.389034263286036130e-02 -2.036247740776903070e-02 -4.648215158934906888e-02 -3.426893147106502627e-03 1.759174362053045684e-02 1.757312346349832605e-02 1.713699560233624200e-02 2.421678558141326151e-03 2.294172655459281174e-04 1.478291584613294907e-04 -8.103142565014237464e-04 -1.592845506286208121e-04 -2.465045199524784625e-04 2.541842311924637915e-04 -6.593521930178813939e-05 2.789155391282743812e-04 9.051852544249110177e-04 -2.116203614914461961e-01 1.339711315097918687e-01 1.616860523343203182e-01 -1.174651510493752299e-02 2.272119293279308352e-02 1.757312538737604984e-02 2.219591595978809007e-01 -1.577749572234420639e-01 -1.795912058975007441e-01 -1.563921236624743472e-03 3.269983099400686211e-04 2.552062605756799663e-04 2.797631918002863038e-04 1.380978033082083667e-04 6.787430507568248395e-05 2.691875043300817616e-03 6.175366676283711165e-04 8.947610156701674144e-06 1.685169373791262082e-01 -2.076319985319660943e-01 -1.839534990830922756e-01 -1.182462792711797689e-02 2.248748681466200203e-02 1.713699784907523824e-02 -1.577749422051498984e-01 1.863426125289844859e-01 1.683575232682081591e-01 3.269983467855952508e-04 2.081112255060413307e-03 1.770567605619520479e-03 1.380978070340691324e-04 -3.079182005439815017e-04 -3.706282697619241867e-04 6.175365992698578221e-04 -2.971294866252124911e-03 -2.940961370044223311e-03 1.806997101811507467e-01 -1.694823369864633389e-01 -1.706411980504228543e-01 -1.440547146548351067e-03 2.665836743770089341e-03 2.421678173147965175e-03 -1.795911912051264825e-01 1.683575221428358637e-01 1.684291357538650613e-01 2.552062632731749714e-04 1.770567545574669444e-03 -5.166604688687168045e-04 6.787430514897455081e-05 -3.706282643801614429e-04 2.788990702750834827e-05 8.947602049905190036e-06 -2.940961181365289723e-03 2.791546852209600416e-04 -3.317950975244808587e-03 -1.629916755064783618e-02 -5.045579392136661373e-03 3.545626989509553795e-04 1.292063163343439014e-03 2.294172732582918511e-04 -1.563921239916381267e-03 3.269983240199517138e-04 2.552062662950632665e-04 4.381431108030700572e-01 5.221041400688998524e-02 -1.518296496511245819e-01 -2.447706600498645302e-01 1.422865900533916983e-01 1.806235508992552197e-01 -1.888451412370151794e-01 -1.798168979970544978e-01 -2.423294539556229699e-02 -1.629917001384068032e-02 -2.238027923558670584e-02 -8.825141093757402772e-03 1.292063161709763180e-03 4.562820173545888147e-04 1.478291654355683854e-04 3.269983316475308377e-04 2.081112251452622158e-03 1.770567585344506173e-03 5.221050948871382158e-02 5.280763574375784142e-01 2.649313225299718688e-01 1.766456609945579737e-01 -1.859919770070593836e-01 -1.760773670464944873e-01 -2.141760619627827711e-01 -3.222414954637941586e-01 -8.194721114051042865e-02 -5.045579090782667531e-03 -8.825139336200195361e-03 3.311151857513742330e-03 2.294172713440244954e-04 1.478291677516410663e-04 -8.103142620589356623e-04 2.552062686939689934e-04 1.770567562365925329e-03 -5.166604670685075174e-04 -1.518296322875374582e-01 2.649312548112306431e-01 2.164647015223016002e-01 1.995362167162104405e-01 -1.616859648734059463e-01 -1.731002631743994158e-01 -4.314562887795446444e-02 -9.633854733175506446e-02 -4.534861547627862255e-02 -1.134018032893611971e-03 3.191335672930034617e-04 2.270706150019063951e-04 1.758003387237246778e-04 -4.015105647204100792e-04 -1.592845513266301707e-04 2.797631906514656819e-04 1.380978038889070503e-04 6.787430540354522090e-05 -2.447706615737316183e-01 1.766456677704357492e-01 1.995362351796684253e-01 2.209403878491967843e-01 -1.656154111967095277e-01 -1.836883833444080683e-01 2.450872822798294895e-02 -1.108597738017904830e-02 -1.598351220433060979e-02 3.191335984720558572e-04 1.541174170737596993e-03 1.271297372969736050e-03 -4.015105719659163575e-04 -4.302496475240558116e-04 -2.465045245672765895e-04 1.380978066063513754e-04 -3.079182011186086532e-04 -3.706282717080670863e-04 1.422865826195881256e-01 -1.859919763350890987e-01 -1.616859643682310443e-01 -1.656154029493082103e-01 1.954664154342170002e-01 1.769418970082572984e-01 2.327309949656938132e-02 -1.027744542130525074e-02 -1.591009721672821328e-02 2.270706166065256104e-04 1.271297330811618775e-03 -4.066256206513088611e-04 -1.592845503650512640e-04 -2.465045216256192551e-04 2.541842289937017857e-04 6.787430527669356672e-05 -3.706282631970800323e-04 2.788990766632026830e-05 1.806235316205405395e-01 -1.760773659994375184e-01 -1.731002620554916993e-01 -1.836883709294083733e-01 1.769418949578425437e-01 1.743703125349953531e-01 2.929178937354230856e-03 -1.518693504426460450e-03 -1.145498995482226168e-03 -2.867926448126695282e-03 9.420181797821156056e-03 3.021022786732323329e-03 -1.029425960931504985e-03 -1.454228981610274085e-03 -6.593524660178200214e-05 2.691875015778562308e-03 6.175366298990028757e-04 8.947598463364403454e-06 -1.888451429451695751e-01 -2.141759712203546162e-01 -4.314563773385408224e-02 2.450872804369835442e-02 2.327310028165437833e-02 2.929177606859380278e-03 1.655418922947704541e-01 1.823193814926528100e-01 3.725242498840296290e-02 9.420182338485891260e-03 9.137604976904717402e-03 5.506532711412916170e-03 -1.454228919013861657e-03 1.239753516638943120e-04 2.789155473798118554e-04 6.175366503236370819e-04 -2.971294876174743194e-03 -2.940961344290518586e-03 -1.798169851038294020e-01 -3.222414953196438003e-01 -9.633861410216632004e-02 -1.108597866423784509e-02 -1.027744594931994868e-02 -1.518693968621765908e-03 1.823194736982359787e-01 3.262286558165352068e-01 9.501282115628749414e-02 3.021022738296241794e-03 5.506532304791131316e-03 -6.269149344882533892e-03 -6.593523982443422193e-05 2.789155009903787619e-04 9.051852665194030922e-04 8.947581408864230257e-06 -2.940961216649131543e-03 2.791547001517249993e-04 -2.423293632159741195e-02 -8.194714491790121291e-02 -4.534861399329691983e-02 -1.598351005865342178e-02 -1.591009584828205828e-02 -1.145498631641541157e-03 3.725241130035145815e-02 9.501275417705132287e-02 5.157892200312926695e-02 diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/init.xyz b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/init.xyz deleted file mode 100644 index a635c291a..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/init.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 -# CELL(abcABC): 200.00000 200.00000 200.00000 90.00000 90.00000 90.00000 Step: 17 Bead: 0 positions{angstrom} cell{atomic_unit} - O 1.00771e-01 -9.27528e-01 2.18380e-01 - H -7.09363e-01 -1.40515e+00 2.94863e-01 - H 6.82525e-01 -1.45012e+00 -3.12944e-01 - O 1.48338e+00 1.39136e+00 9.15677e-01 - H 9.17464e-01 1.92333e+00 1.44553e+00 - H 9.80853e-01 6.05825e-01 6.93768e-01 diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/input.xml b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/input.xml deleted file mode 100644 index 83ea05ec3..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_instanton_opt/32/input.xml +++ /dev/null @@ -1,39 +0,0 @@ - - - [ step, potential{electronvolt}] - - 200 - -
localhost
1e-4 - 40051 - - - - init.xyz - [130.18034026, 170.29206049, 240.21758034] - - - - - - 15.85 - - - - 10 - - 1e-5 - 1e-4 - 3e-3 - - 0.5 - true - none - 0.3 - hessian.dat - -2.83973681e-01 - nichols - - - - diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum-freq/init.xyz b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum-freq/init.xyz deleted file mode 100644 index f6b200ab2..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum-freq/init.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 -# CELL(abcABC): 200.00000 200.00000 200.00000 90.00000 90.00000 90.00000 Step: 30 Bead: 0 positions{angstrom} cell{atomic_unit} - O 1.35946e-01 -9.67988e-01 2.41370e-01 - H -7.79760e-01 -8.68954e-01 3.01041e-02 - H 5.35490e-01 -1.44232e+00 -4.71603e-01 - O 1.42452e+00 1.38886e+00 9.26138e-01 - H 1.72081e+00 1.29318e+00 1.81365e+00 - H 9.82027e-01 5.67085e-01 7.04984e-01 diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/init.xyz b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/init.xyz deleted file mode 100644 index facc53776..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/init.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 -# CELL(abcABC): 200.00000 200.00000 200.00000 90.00000 90.00000 90.00000 Step: 67 Bead: 0 positions{angstrom} cell{atomic_unit} - O 1.36346e-01 -9.67442e-01 2.40661e-01 - H -7.79751e-01 -8.69284e-01 3.06661e-02 - H 5.34721e-01 -1.44347e+00 -4.71854e-01 - O 1.42482e+00 1.38927e+00 9.26440e-01 - H 1.72033e+00 1.29319e+00 1.81419e+00 - H 9.82564e-01 5.67597e-01 7.04541e-01 diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/input.xml b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/input.xml deleted file mode 100644 index 56367d086..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum/input.xml +++ /dev/null @@ -1,32 +0,0 @@ - - - [ step, potential{electronvolt}] - x_centroid{angstrom} - positions{angstrom} - - 400 - -
localhost
- - - - init.xyz - [200.0, 200.0, 200.0 ] - - - - - - 35 - - - - - 1e-5 - 1e-5 - 1e-5 - - - - - diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/input.xml b/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/input.xml deleted file mode 100644 index 67ae1bebe..000000000 --- a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/input.xml +++ /dev/null @@ -1,29 +0,0 @@ - - - [ step, potential{electronvolt}] - x_centroid{angstrom} - positions{angstrom} - - 400 - -
localhost
- - - - init.xyz - [200.0, 200.0, 200.0 ] - - - - - - 35 - - - - 0.01 - simulation-fd - - - - diff --git a/examples/features/ring_polymer_instanton/Rates/README.md b/examples/features/ring_polymer_instanton/rates/README.md similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/README.md rename to examples/features/ring_polymer_instanton/rates/README.md diff --git a/examples/features/ring_polymer_instanton/Rates/Double_well_1D_vanilla/init.xyz b/examples/features/ring_polymer_instanton/rates_1D_double_well/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Double_well_1D_vanilla/init.xyz rename to examples/features/ring_polymer_instanton/rates_1D_double_well/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/Double_well_1D_vanilla/input.xml b/examples/features/ring_polymer_instanton/rates_1D_double_well/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Double_well_1D_vanilla/input.xml rename to examples/features/ring_polymer_instanton/rates_1D_double_well/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/Double_well_1D_vanilla/run.sh b/examples/features/ring_polymer_instanton/rates_1D_double_well/run.sh similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Double_well_1D_vanilla/run.sh rename to examples/features/ring_polymer_instanton/rates_1D_double_well/run.sh diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/README.md b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/README.md similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/README.md rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/README.md diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/TS1/Phon.xml b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/TS1/Phon.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/TS1/Phon.xml rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/TS1/Phon.xml diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/TS1/init.xyz b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/TS1/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/TS1/init.xyz rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/TS1/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/TS1/input.xml b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/TS1/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/TS1/input.xml rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/TS1/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/TS1/max.xyz b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/TS1/max.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/TS1/max.xyz rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/TS1/max.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc/hessian.dat b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc/hessian.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc/hessian.dat rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc/hessian.dat diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc/init.xyz b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc/init.xyz rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc/input.xml b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc/input.xml rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_max/hessian.dat b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_max/hessian.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_max/hessian.dat rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_max/hessian.dat diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_max/init.xyz b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_max/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_max/init.xyz rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_max/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_max/input.xml b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_max/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_max/input.xml rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_max/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/coefficients.dat b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_non_uniform_discret/coefficients.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/coefficients.dat rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_non_uniform_discret/coefficients.dat diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/init.xyz b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_non_uniform_discret/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/init.xyz rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_non_uniform_discret/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/input.xml b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_non_uniform_discret/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/0.3Tc_non_uniform_discret/input.xml rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/0.3Tc_non_uniform_discret/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/README.md b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/README.md similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/instanton/README.md rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/instanton/README.md diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min1/init.xyz b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min1/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min1/init.xyz rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min1/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min1/input.xml b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min1/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min1/input.xml rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min1/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min2/init.xyz b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min2/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min2/init.xyz rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min2/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min2/input.xml b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min2/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min2/input.xml rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min2/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min3/init.xyz b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min3/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min3/init.xyz rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min3/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min3/input.xml b/examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min3/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/Muller-Brown/minima/min3/input.xml rename to examples/features/ring_polymer_instanton/rates_2D_muller_brown/minima/min3/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/README.md b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/README.md similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/README.md rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/README.md diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/TS/init.xyz b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/TS/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/TS/init.xyz rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/TS/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/TS/input.xml b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/TS/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/TS/input.xml rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/TS/input.xml diff --git a/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Constrained_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Constrained_optimization/ch4h.xyz new file mode 120000 index 000000000..106cdeec6 --- /dev/null +++ b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Constrained_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Constrained_optimization/hessian.dat b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Constrained_optimization/hessian.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Constrained_optimization/hessian.dat rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Constrained_optimization/hessian.dat diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Constrained_optimization/init.xyz b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Constrained_optimization/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Constrained_optimization/init.xyz rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Constrained_optimization/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Constrained_optimization/input.xml b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Constrained_optimization/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Constrained_optimization/input.xml rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Constrained_optimization/input.xml diff --git a/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_distance_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_distance_optimization/ch4h.xyz new file mode 120000 index 000000000..106cdeec6 --- /dev/null +++ b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_distance_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/hessian.dat b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_distance_optimization/hessian.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/hessian.dat rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_distance_optimization/hessian.dat diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/input.xml b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_distance_optimization/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/input.xml rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_distance_optimization/input.xml diff --git a/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_e_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_e_optimization/ch4h.xyz new file mode 120000 index 000000000..106cdeec6 --- /dev/null +++ b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_e_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/hessian.dat b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_e_optimization/hessian.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/hessian.dat rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_e_optimization/hessian.dat diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/input.xml b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_e_optimization/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/input.xml rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Max_e_optimization/input.xml diff --git a/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Non_uniform_discret_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Non_uniform_discret_optimization/ch4h.xyz new file mode 120000 index 000000000..106cdeec6 --- /dev/null +++ b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Non_uniform_discret_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/coefficients.dat b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Non_uniform_discret_optimization/coefficients.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/coefficients.dat rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Non_uniform_discret_optimization/coefficients.dat diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/hessian.dat b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Non_uniform_discret_optimization/hessian.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/hessian.dat rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Non_uniform_discret_optimization/hessian.dat diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/input.xml b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Non_uniform_discret_optimization/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/input.xml rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Non_uniform_discret_optimization/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/README.md b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/README.md similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/README.md rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/README.md diff --git a/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Vanilla_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Vanilla_optimization/ch4h.xyz new file mode 120000 index 000000000..106cdeec6 --- /dev/null +++ b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Vanilla_optimization/ch4h.xyz @@ -0,0 +1 @@ +../../../../../init_files/ch4h.xyz \ No newline at end of file diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/hessian.dat b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Vanilla_optimization/hessian.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/hessian.dat rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Vanilla_optimization/hessian.dat diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/input.xml b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Vanilla_optimization/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/input.xml rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/instanton/Vanilla_optimization/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/minization/init.xyz b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/reactant/minization/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/minization/init.xyz rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/reactant/minization/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/minization/input.xml b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/reactant/minization/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/minization/input.xml rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/reactant/minization/input.xml diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/phonons/init.xyz b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/reactant/phonons/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/phonons/init.xyz rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/reactant/phonons/init.xyz diff --git a/examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/phonons/input.xml b/examples/features/ring_polymer_instanton/rates_multiD_CH4_H/reactant/phonons/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/phonons/input.xml rename to examples/features/ring_polymer_instanton/rates_multiD_CH4_H/reactant/phonons/input.xml diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/README.md b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/README.md similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/README.md rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/README.md diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_TS/TS.xyz b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_TS/TS.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_TS/TS.xyz rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_TS/TS.xyz diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_TS/input.xml b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_TS/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_TS/input.xml rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_TS/input.xml diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_TS/test_settings.dat b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_TS/test_settings.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_TS/test_settings.dat rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_TS/test_settings.dat diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/hessian.dat b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32-lbfgs/hessian.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/hessian.dat rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32-lbfgs/hessian.dat diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/init.xyz b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32-lbfgs/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/init.xyz rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32-lbfgs/init.xyz diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/input.xml b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32-lbfgs/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/input.xml rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32-lbfgs/input.xml diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/test_settings.dat b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32-lbfgs/test_settings.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32-lbfgs/test_settings.dat rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32-lbfgs/test_settings.dat diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/hessian.dat b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32/hessian.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/hessian.dat rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32/hessian.dat diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/init.xyz b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/init.xyz rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32/init.xyz diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/input.xml b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/input.xml rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32/input.xml diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/test_settings.dat b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32/test_settings.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_instanton_opt/32/test_settings.dat rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_instanton_opt/32/test_settings.dat diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/input.xml b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/input.xml rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum/input.xml diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/test_settings.dat b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum/test_settings.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/test_settings.dat rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum/test_settings.dat diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/trimer.xyz b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum/trimer.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/trimer.xyz rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum/trimer.xyz diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/init.xyz b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum_freq/init.xyz similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum-freq/init.xyz rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum_freq/init.xyz diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum-freq/input.xml b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum_freq/input.xml similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_dimer/water_dimer_minimum-freq/input.xml rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum_freq/input.xml diff --git a/examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/test_settings.dat b/examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum_freq/test_settings.dat similarity index 100% rename from examples/features/ring_polymer_instanton/Tunneling_splitting/water_trimer/water_trimer_minimum/test_settings.dat rename to examples/features/ring_polymer_instanton/tunneling_splitting_water_trimer/water_trimer_minimum_freq/test_settings.dat diff --git a/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/run.sh b/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/run.sh deleted file mode 100644 index 802f8e4b6..000000000 --- a/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/run.sh +++ /dev/null @@ -1,16 +0,0 @@ -ipi=i-pi -lmp=lmp_mpi -sleep_time=10 - -${ipi} input.xml > log.i-pi & -echo "# i-PI is running" - -echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" -sleep ${sleep_time} - -${lmp} < in.lmp > /dev/null & -echo "# LAMMPS is running" - -wait - -echo "# Simulation complete" diff --git a/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/run.sh b/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/run.sh deleted file mode 100644 index 802f8e4b6..000000000 --- a/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/run.sh +++ /dev/null @@ -1,16 +0,0 @@ -ipi=i-pi -lmp=lmp_mpi -sleep_time=10 - -${ipi} input.xml > log.i-pi & -echo "# i-PI is running" - -echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" -sleep ${sleep_time} - -${lmp} < in.lmp > /dev/null & -echo "# LAMMPS is running" - -wait - -echo "# Simulation complete" diff --git a/examples/features/geometry_optimization/SD/lammps_h2o_molecule/data.lmp b/examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/data.lmp similarity index 100% rename from examples/features/geometry_optimization/SD/lammps_h2o_molecule/data.lmp rename to examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/data.lmp diff --git a/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/in.lmp b/examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/in.lmp similarity index 100% rename from examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/in.lmp rename to examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/in.lmp diff --git a/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/init.xyz b/examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/init.xyz similarity index 100% rename from examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/init.xyz rename to examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/init.xyz diff --git a/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/input.xml b/examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/input.xml similarity index 100% rename from examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/input.xml rename to examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/input.xml diff --git a/examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/run.sh b/examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/run.sh similarity index 100% rename from examples/features/path_integral_molecular_dynamics/scpimd/lammps_h2o_bulk_liquid/run.sh rename to examples/features/vibrations/harmonic/FD_NormalModes/lammps_h2o_molecule/run.sh diff --git a/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/data.lmp b/examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/data.lmp similarity index 100% rename from examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/data.lmp rename to examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/data.lmp diff --git a/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/in.lmp b/examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/in.lmp similarity index 100% rename from examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/in.lmp rename to examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/in.lmp diff --git a/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/init.xyz b/examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/init.xyz similarity index 100% rename from examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/init.xyz rename to examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/init.xyz diff --git a/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/input.xml b/examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/input.xml similarity index 100% rename from examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/input.xml rename to examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/input.xml diff --git a/examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/run.sh b/examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/run.sh similarity index 100% rename from examples/features/path_integral_molecular_dynamics/scpimd_constant_pressure/lammps_h2o_bulk_Ih/run.sh rename to examples/features/vibrations/harmonic/FD_Phonons/lammps_paracetamol/run.sh diff --git a/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.lmp b/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.lmp deleted file mode 100644 index cc1e5a19f..000000000 --- a/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.lmp +++ /dev/null @@ -1,41 +0,0 @@ -LAMMPS Description - - 3 atoms - 2 bonds - 1 angles - - 2 atom types - 1 bond types - 1 angle types - - -17.6165 17.6165 xlo xhi - -17.6165 17.6165 ylo yhi - -17.6165 17.6165 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - -Bonds - - 1 1 1 2 - 2 1 1 3 - -Angles - - 1 1 2 1 3 diff --git a/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/run.sh b/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/run.sh deleted file mode 100644 index 802f8e4b6..000000000 --- a/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/run.sh +++ /dev/null @@ -1,16 +0,0 @@ -ipi=i-pi -lmp=lmp_mpi -sleep_time=10 - -${ipi} input.xml > log.i-pi & -echo "# i-PI is running" - -echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" -sleep ${sleep_time} - -${lmp} < in.lmp > /dev/null & -echo "# LAMMPS is running" - -wait - -echo "# Simulation complete" diff --git a/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.dynmat b/examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/data.dynmat similarity index 100% rename from examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.dynmat rename to examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/data.dynmat diff --git a/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/data.lmp b/examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/data.lmp similarity index 100% rename from examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/data.lmp rename to examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/data.lmp diff --git a/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/in.lmp b/examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/in.lmp similarity index 100% rename from examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/in.lmp rename to examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/in.lmp diff --git a/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/init.xyz b/examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/init.xyz similarity index 100% rename from examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/init.xyz rename to examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/init.xyz diff --git a/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/input.xml b/examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/input.xml similarity index 100% rename from examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/input.xml rename to examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/input.xml diff --git a/examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/run.sh b/examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/run.sh similarity index 100% rename from examples/features/path_integral_molecular_dynamics/standard_constant_pressure/lammps_h2o_bulk_Ih/run.sh rename to examples/features/vibrations/harmonic/eNMFD_NormalModes/lammps_h2o_molecule/run.sh diff --git a/examples/hpc_scripts/slurm/sl-rpc/CH.airebo b/examples/hpc_scripts/slurm/sl_rpc/CH.airebo similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/CH.airebo rename to examples/hpc_scripts/slurm/sl_rpc/CH.airebo diff --git a/examples/hpc_scripts/slurm/sl-rpc/README.md b/examples/hpc_scripts/slurm/sl_rpc/README.md similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/README.md rename to examples/hpc_scripts/slurm/sl_rpc/README.md diff --git a/examples/hpc_scripts/slurm/sl-rpc/beads/data.part b/examples/hpc_scripts/slurm/sl_rpc/beads/data.part similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/beads/data.part rename to examples/hpc_scripts/slurm/sl_rpc/beads/data.part diff --git a/examples/hpc_scripts/slurm/sl-rpc/beads/in.template.lmp b/examples/hpc_scripts/slurm/sl_rpc/beads/in.template.lmp similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/beads/in.template.lmp rename to examples/hpc_scripts/slurm/sl_rpc/beads/in.template.lmp diff --git a/examples/hpc_scripts/slurm/sl-rpc/contracted/data.part b/examples/hpc_scripts/slurm/sl_rpc/contracted/data.part similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/contracted/data.part rename to examples/hpc_scripts/slurm/sl_rpc/contracted/data.part diff --git a/examples/hpc_scripts/slurm/sl-rpc/contracted/in.template.lmp b/examples/hpc_scripts/slurm/sl_rpc/contracted/in.template.lmp similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/contracted/in.template.lmp rename to examples/hpc_scripts/slurm/sl_rpc/contracted/in.template.lmp diff --git a/examples/hpc_scripts/slurm/sl-rpc/full-sys/data.full b/examples/hpc_scripts/slurm/sl_rpc/full_sys/data.full similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/full-sys/data.full rename to examples/hpc_scripts/slurm/sl_rpc/full_sys/data.full diff --git a/examples/hpc_scripts/slurm/sl-rpc/full-sys/in.template.lmp b/examples/hpc_scripts/slurm/sl_rpc/full_sys/in.template.lmp similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/full-sys/in.template.lmp rename to examples/hpc_scripts/slurm/sl_rpc/full_sys/in.template.lmp diff --git a/examples/hpc_scripts/slurm/sl-rpc/init.xyz b/examples/hpc_scripts/slurm/sl_rpc/init.xyz similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/init.xyz rename to examples/hpc_scripts/slurm/sl_rpc/init.xyz diff --git a/examples/hpc_scripts/slurm/sl-rpc/input.template-inet.xml b/examples/hpc_scripts/slurm/sl_rpc/input.template_inet.xml similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/input.template-inet.xml rename to examples/hpc_scripts/slurm/sl_rpc/input.template_inet.xml diff --git a/examples/hpc_scripts/slurm/sl-rpc/input.unix.xml b/examples/hpc_scripts/slurm/sl_rpc/input.unix.xml similarity index 100% rename from examples/hpc_scripts/slurm/sl-rpc/input.unix.xml rename to examples/hpc_scripts/slurm/sl_rpc/input.unix.xml diff --git a/examples/hpc_scripts/slurm/sl-rpc/slurm.sh b/examples/hpc_scripts/slurm/sl_rpc/slurm.sh similarity index 99% rename from examples/hpc_scripts/slurm/sl-rpc/slurm.sh rename to examples/hpc_scripts/slurm/sl_rpc/slurm.sh index 75746785c..9546d8268 100755 --- a/examples/hpc_scripts/slurm/sl-rpc/slurm.sh +++ b/examples/hpc_scripts/slurm/sl_rpc/slurm.sh @@ -65,7 +65,7 @@ sleep 10 ############## LAMMPS ############## # It is recommended to run every client in its own subdirectory # These subdirectories should be prepared in advance -cd full-sys +cd full_sys # Plain mpi run # cp in.template.lmp in.lmp # mpirun -np 2 ${LMP_EXE} -in in.lmp & diff --git a/examples/hpc_scripts/slurm-multi-node/README.md b/examples/hpc_scripts/slurm_multi_node/README.md similarity index 100% rename from examples/hpc_scripts/slurm-multi-node/README.md rename to examples/hpc_scripts/slurm_multi_node/README.md diff --git a/examples/hpc_scripts/slurm-multi-node/h5o2+.xyz b/examples/hpc_scripts/slurm_multi_node/h5o2+.xyz similarity index 100% rename from examples/hpc_scripts/slurm-multi-node/h5o2+.xyz rename to examples/hpc_scripts/slurm_multi_node/h5o2+.xyz diff --git a/examples/hpc_scripts/slurm-multi-node/h5o2.dms4B.coeff.com.dat b/examples/hpc_scripts/slurm_multi_node/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/hpc_scripts/slurm-multi-node/h5o2.dms4B.coeff.com.dat rename to examples/hpc_scripts/slurm_multi_node/h5o2.dms4B.coeff.com.dat diff --git a/examples/hpc_scripts/slurm-multi-node/h5o2.pes4B.coeff.dat b/examples/hpc_scripts/slurm_multi_node/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/hpc_scripts/slurm-multi-node/h5o2.pes4B.coeff.dat rename to examples/hpc_scripts/slurm_multi_node/h5o2.pes4B.coeff.dat diff --git a/examples/hpc_scripts/slurm-multi-node/input.xml b/examples/hpc_scripts/slurm_multi_node/input.xml similarity index 100% rename from examples/hpc_scripts/slurm-multi-node/input.xml rename to examples/hpc_scripts/slurm_multi_node/input.xml diff --git a/examples/hpc_scripts/slurm-multi-node/job.sh b/examples/hpc_scripts/slurm_multi_node/job.sh similarity index 100% rename from examples/hpc_scripts/slurm-multi-node/job.sh rename to examples/hpc_scripts/slurm_multi_node/job.sh diff --git a/examples/hpc_scripts/slurm-single-node/README.md b/examples/hpc_scripts/slurm_single_node/README.md similarity index 100% rename from examples/hpc_scripts/slurm-single-node/README.md rename to examples/hpc_scripts/slurm_single_node/README.md diff --git a/examples/hpc_scripts/slurm-single-node/driver.in b/examples/hpc_scripts/slurm_single_node/driver.in similarity index 100% rename from examples/hpc_scripts/slurm-single-node/driver.in rename to examples/hpc_scripts/slurm_single_node/driver.in diff --git a/examples/hpc_scripts/slurm-single-node/h5o2+.xyz b/examples/hpc_scripts/slurm_single_node/h5o2+.xyz similarity index 100% rename from examples/hpc_scripts/slurm-single-node/h5o2+.xyz rename to examples/hpc_scripts/slurm_single_node/h5o2+.xyz diff --git a/examples/hpc_scripts/slurm-single-node/h5o2.dms4B.coeff.com.dat b/examples/hpc_scripts/slurm_single_node/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/hpc_scripts/slurm-single-node/h5o2.dms4B.coeff.com.dat rename to examples/hpc_scripts/slurm_single_node/h5o2.dms4B.coeff.com.dat diff --git a/examples/hpc_scripts/slurm-single-node/h5o2.pes4B.coeff.dat b/examples/hpc_scripts/slurm_single_node/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/hpc_scripts/slurm-single-node/h5o2.pes4B.coeff.dat rename to examples/hpc_scripts/slurm_single_node/h5o2.pes4B.coeff.dat diff --git a/examples/hpc_scripts/slurm-single-node/input.xml b/examples/hpc_scripts/slurm_single_node/input.xml similarity index 100% rename from examples/hpc_scripts/slurm-single-node/input.xml rename to examples/hpc_scripts/slurm_single_node/input.xml diff --git a/examples/hpc_scripts/slurm-single-node/job_advanced.sh b/examples/hpc_scripts/slurm_single_node/job_advanced.sh similarity index 100% rename from examples/hpc_scripts/slurm-single-node/job_advanced.sh rename to examples/hpc_scripts/slurm_single_node/job_advanced.sh diff --git a/examples/hpc_scripts/slurm-single-node/job_base.sh b/examples/hpc_scripts/slurm_single_node/job_base.sh similarity index 100% rename from examples/hpc_scripts/slurm-single-node/job_base.sh rename to examples/hpc_scripts/slurm_single_node/job_base.sh diff --git a/examples/temp/README.md b/examples/temp/README.md index 6f5d5945f..9401d7bc3 100644 --- a/examples/temp/README.md +++ b/examples/temp/README.md @@ -1,17 +1,4 @@ +Temp +================================= -Instructions to add new examples - -Please provide an input.xml file, as well as all the files required by it (like geometry files, hessian files, etc) - -All the example should be called by typing: - - i-pi input.xml - - - -In some cases some extra comands may be required. Please add a README file with such instructions. - -Finally, all the examples are tested by our automatic workflow using a dummy driver. -In some very particular cases some specific instructions have to be provided. -Please add a file named 'test_settings.dat' with the corresponding information -(See for example in lammps/h2o-imf/test_settings.dat) +Legacy and hopefully temporary folder with historic examples that have not yet been adapted to the current folder structure diff --git a/examples/temp/lammps/h2o-bias/data.water_longrange b/examples/temp/lammps/h2o_bias/data.water_longrange similarity index 100% rename from examples/temp/lammps/h2o-bias/data.water_longrange rename to examples/temp/lammps/h2o_bias/data.water_longrange diff --git a/examples/temp/lammps/h2o-bias/data.water_shortrange b/examples/temp/lammps/h2o_bias/data.water_shortrange similarity index 100% rename from examples/temp/lammps/h2o-bias/data.water_shortrange rename to examples/temp/lammps/h2o_bias/data.water_shortrange diff --git a/examples/temp/lammps/h2o-bias/in.water_longrange b/examples/temp/lammps/h2o_bias/in.water_longrange similarity index 100% rename from examples/temp/lammps/h2o-bias/in.water_longrange rename to examples/temp/lammps/h2o_bias/in.water_longrange diff --git a/examples/temp/lammps/h2o-bias/in.water_shortrange b/examples/temp/lammps/h2o_bias/in.water_shortrange similarity index 100% rename from examples/temp/lammps/h2o-bias/in.water_shortrange rename to examples/temp/lammps/h2o_bias/in.water_shortrange diff --git a/examples/temp/lammps/h2o-bias/input.xml b/examples/temp/lammps/h2o_bias/input.xml similarity index 100% rename from examples/temp/lammps/h2o-bias/input.xml rename to examples/temp/lammps/h2o_bias/input.xml diff --git a/examples/temp/lammps/h2o-bias/test_settings.dat b/examples/temp/lammps/h2o_bias/test_settings.dat similarity index 100% rename from examples/temp/lammps/h2o-bias/test_settings.dat rename to examples/temp/lammps/h2o_bias/test_settings.dat diff --git a/examples/temp/lammps/h2o-bias/water_298K.xyz b/examples/temp/lammps/h2o_bias/water_298K.xyz similarity index 100% rename from examples/temp/lammps/h2o-bias/water_298K.xyz rename to examples/temp/lammps/h2o_bias/water_298K.xyz diff --git a/ipi/engine/properties.py b/ipi/engine/properties.py index 3007fb51a..7d39485c4 100644 --- a/ipi/engine/properties.py +++ b/ipi/engine/properties.py @@ -1408,7 +1408,7 @@ def _kinetic_td_distinguishables(self, atom, iatom, latom, skip_atom_indices=Non def get_sckinpr(self): """Calculates the quantum centroid virial kinetic energy estimator.""" - spring = self.beads.vpath * self.nm.omegan2 / self.beads.nbeads + spring = self.nm.vspring / self.beads.nbeads PkT32 = ( 1.5 * Constants.kb diff --git a/ipi_tests/README b/ipi_tests/README deleted file mode 100644 index 64808a149..000000000 --- a/ipi_tests/README +++ /dev/null @@ -1,19 +0,0 @@ --- tests directory -- - - * A the moment we can perform three type of tests: - - -unitary test: These tests check basic functionality of the code, like io from/to xyz files is working properly - - -example test: These tests search for all the examples provided in the i-pi/examples folder and check - the integrity of the corresponding input files by running i-PI for a few steps with a toy model. - - -regression_test: These test check complex functionality by running i-PI for a few steps and comparing the output obatained - against reference results. You can find all the regression tests inside i-pi/ipi_test/regression_tests/tests/ - - * To run the tests, please use i-pi/bin/i-pi-tests. For details of usage call it with "-h" option. - - - * In some situations it is desirable to perform regresion/examples tests only for a selected set. - For these cases, we also provide more flexible scripts for performing the regresion tests and testing the provided examples. - See i-pi/ipi_tests/regression_tests/test_run.py and i-pi/ipi_tests/examples/test_examples.py, respectively. - For details of usage call them with "-h" option. diff --git a/ipi_tests/README.md b/ipi_tests/README.md new file mode 100644 index 000000000..97b667f3e --- /dev/null +++ b/ipi_tests/README.md @@ -0,0 +1,24 @@ +-- tests directory -- +===================================================================================================================== + * A the moment we can perform four type of tests: + + - unit_test: These tests check basic functionality of the code, like io from/to xyz files is working properly + + - examples: These tests search for all the examples provided in the i-pi/examples folder and check + the integrity of the corresponding input files by running i-PI for a few steps with a toy model. + + - regression_test: These test check complex functionality by running i-PI for a few steps and comparing the output obatained + against reference results. You can find all the regression tests inside i-pi/ipi_test/regression_tests/tests/ + + - profiling: These tests are designed to evaluate the computational (overhead) cost of i-PI. + + * To run the unitary, example and regression tests, please use i-pi/bin/i-pi-tests. For details of usage call it with "-h" option. + + * In some situations it is desirable to perform regresion/examples tests only for a selected set. + For these cases, we also provide more flexible scripts for performing the regresion tests and testing the provided examples. + See i-pi/ipi_tests/regression_tests/test_run.py and i-pi/ipi_tests/examples/test_examples.py, respectively. + For details of usage call them with "-h" option. + + * To run the profiling test, have a look a profiling/README.md + + diff --git a/ipi_tests/examples/excluded_test.txt b/ipi_tests/examples/excluded_test.txt index ae001c944..19e91eaf3 100644 --- a/ipi_tests/examples/excluded_test.txt +++ b/ipi_tests/examples/excluded_test.txt @@ -1,22 +1,21 @@ # Broken -broken/lammps/h2o-planetary-64 # TypeError: string argument expected, got 'bytes' -broken/ffdebye/single_particle -broken/lammps/h2o-constraints +broken/lammps/h2o-planetary-64 # TypeError: string argument expected, got 'bytes' +broken/ffdebye/single_particle +broken/lammps/h2o-constraints broken/lammps/isof-vapor # Isotope-zeta-sc is stopping the termination of the run broken/lammps/isof-water # Isotope-zeta-sc is stopping the termination of the run # Needs infrastructure fixing -clients/fhi-aims/zundel # dummy driver has an issue with extra_type. example works with actual backends. +clients/fhi_aims/zundel # dummy driver has an issue with extra_type. example works with actual backends. # Need of external dependency -clients/ffsgdml/ -clients/yaff/mil53_ffyaff -clients/yaff/mil53_ffsocket -clients/ffsgdml/benzene-pimd.10 -clients/ffsgdml/benzene-scpimd.10 +clients/yaff/mil53_ffyaff +clients/yaff/mil53_ffsocket +clients/ffsgdml/benzene_pimd.10 +clients/ffsgdml/benzene_scpimd.10 -features/metadynamics/pimd_metadynamics -features/metadynamics/wte_metadynamics -features/metadynamics/remd_metadynamics +features/metadynamics/pimd_metadynamics_zundel +features/metadynamics/remd_metadynamics_zundel +features/metadynamics/wte_metadynamics_zundel diff --git a/examples/profiling/README.md b/ipi_tests/profiling/README.md similarity index 100% rename from examples/profiling/README.md rename to ipi_tests/profiling/README.md diff --git a/examples/profiling/classical_md_gas/init.xyz b/ipi_tests/profiling/classical_md_gas/init.xyz similarity index 100% rename from examples/profiling/classical_md_gas/init.xyz rename to ipi_tests/profiling/classical_md_gas/init.xyz diff --git a/examples/profiling/classical_md_gas/input.xml b/ipi_tests/profiling/classical_md_gas/input.xml similarity index 100% rename from examples/profiling/classical_md_gas/input.xml rename to ipi_tests/profiling/classical_md_gas/input.xml diff --git a/examples/profiling/classical_md_noff/init.xyz b/ipi_tests/profiling/classical_md_noff/init.xyz similarity index 100% rename from examples/profiling/classical_md_noff/init.xyz rename to ipi_tests/profiling/classical_md_noff/init.xyz diff --git a/examples/profiling/classical_md_noff/input.xml b/ipi_tests/profiling/classical_md_noff/input.xml similarity index 100% rename from examples/profiling/classical_md_noff/input.xml rename to ipi_tests/profiling/classical_md_noff/input.xml diff --git a/examples/profiling/remd_scpimd_gas/init.xyz b/ipi_tests/profiling/remd_scpimd_gas/init.xyz similarity index 100% rename from examples/profiling/remd_scpimd_gas/init.xyz rename to ipi_tests/profiling/remd_scpimd_gas/init.xyz diff --git a/examples/profiling/remd_scpimd_gas/input.xml b/ipi_tests/profiling/remd_scpimd_gas/input.xml similarity index 100% rename from examples/profiling/remd_scpimd_gas/input.xml rename to ipi_tests/profiling/remd_scpimd_gas/input.xml diff --git a/examples/profiling/remd_scpimd_noff/init.xyz b/ipi_tests/profiling/remd_scpimd_noff/init.xyz similarity index 100% rename from examples/profiling/remd_scpimd_noff/init.xyz rename to ipi_tests/profiling/remd_scpimd_noff/init.xyz diff --git a/examples/profiling/remd_scpimd_noff/input.xml b/ipi_tests/profiling/remd_scpimd_noff/input.xml similarity index 100% rename from examples/profiling/remd_scpimd_noff/input.xml rename to ipi_tests/profiling/remd_scpimd_noff/input.xml diff --git a/examples/profiling/run_profiling.sh b/ipi_tests/profiling/run_profiling.sh similarity index 100% rename from examples/profiling/run_profiling.sh rename to ipi_tests/profiling/run_profiling.sh