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README.rst

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Persson, Gerbrand Ceder. *Python Materials Genomics (pymatgen) : A Robust,
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Open-Source Python Library for Materials Analysis.* Computational
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Materials Science, 2013, 68, 314-319. `doi:10.1016/j.commatsci.2012.10.028
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<http://dx.doi.org/10.1016/j.commatsci.2012.10.028>`_
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<https://doi.org/10.1016/j.commatsci.2012.10.028>`_
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In addition, some of pymatgen's functionality is based on scientific advances
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/ principles developed by the computational materials scientists in our team.

docs/_modules/pymatgen/analysis/aflow_prototypes.html

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<span class="sd">Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
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<span class="sd">The AFLOW library of crystallographic prototypes: part 1.</span>
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<span class="sd">Computational Materials Science, 136, S1-S828.</span>
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<span class="sd">http://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd">https://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="n">module_dir</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">abspath</span><span class="p">(</span><span class="vm">__file__</span><span class="p">))</span>
@@ -83,7 +83,7 @@ <h1>Source code for pymatgen.analysis.aflow_prototypes</h1><div class="highlight
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<span class="sd"> Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
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<span class="sd"> The AFLOW library of crystallographic prototypes: part 1.</span>
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<span class="sd"> Computational Materials Science, 136, S1-S828.</span>
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<span class="sd"> http://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd"> https://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd"> &quot;&quot;&quot;</span>
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<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">initial_ltol</span><span class="o">=</span><span class="mf">0.2</span><span class="p">,</span> <span class="n">initial_stol</span><span class="o">=</span><span class="mf">0.3</span><span class="p">,</span> <span class="n">initial_angle_tol</span><span class="o">=</span><span class="mi">5</span><span class="p">):</span>
@@ -135,7 +135,7 @@ <h1>Source code for pymatgen.analysis.aflow_prototypes</h1><div class="highlight
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<span class="sd"> Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
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<span class="sd"> The AFLOW library of crystallographic prototypes: part 1.</span>
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<span class="sd"> Computational Materials Science, 136, S1-S828.</span>
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<span class="sd"> http://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd"> https://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd"> Args:</span>
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<span class="sd"> structure: structure to match</span>

docs/_modules/pymatgen/analysis/prototypes.html

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<span class="sd">Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
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<span class="sd">The AFLOW library of crystallographic prototypes: part 1.</span>
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<span class="sd">Computational Materials Science, 136, S1-S828.</span>
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<span class="sd">http://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd">https://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="kn">import</span> <span class="nn">os</span>
@@ -85,7 +85,7 @@ <h1>Source code for pymatgen.analysis.prototypes</h1><div class="highlight"><pre
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<span class="sd"> Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
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<span class="sd"> The AFLOW library of crystallographic prototypes: part 1.</span>
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<span class="sd"> Computational Materials Science, 136, S1-S828.</span>
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<span class="sd"> http://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd"> https://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd"> &quot;&quot;&quot;</span>
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<span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">initial_ltol</span><span class="o">=</span><span class="mf">0.2</span><span class="p">,</span> <span class="n">initial_stol</span><span class="o">=</span><span class="mf">0.3</span><span class="p">,</span> <span class="n">initial_angle_tol</span><span class="o">=</span><span class="mi">5</span><span class="p">):</span>
@@ -137,7 +137,7 @@ <h1>Source code for pymatgen.analysis.prototypes</h1><div class="highlight"><pre
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<span class="sd"> Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).</span>
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<span class="sd"> The AFLOW library of crystallographic prototypes: part 1.</span>
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<span class="sd"> Computational Materials Science, 136, S1-S828.</span>
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<span class="sd"> http://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd"> https://doi.org/10.1016/j.commatsci.2017.01.017</span>
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<span class="sd"> Args:</span>
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<span class="sd"> structure: structure to match</span>

docs/_modules/pymatgen/analysis/quasiharmonic.html

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<span class="sd">See the following papers for more info:</span>
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<span class="sd"> http://doi.org/10.1016/j.comphy.2003.12.001 (2004)</span>
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<span class="sd"> http://doi.org/10.1103/PhysRevB.90.174107 (2014)</span>
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<span class="sd"> https://doi.org/10.1016/j.comphy.2003.12.001 (2004)</span>
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<span class="sd"> https://doi.org/10.1103/PhysRevB.90.174107 (2014)</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="kn">from</span> <span class="nn">collections</span> <span class="kn">import</span> <span class="n">defaultdict</span>

docs/_modules/pymatgen/command_line/critic2_caller.html

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<span class="sd">A. Otero-de-la-Roza, E. R. Johnson and V. Luaña,</span>
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<span class="sd">Comput. Phys. Commun. 185, 1007-1018 (2014)</span>
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<span class="sd">(http://dx.doi.org/10.1016/j.cpc.2013.10.026)</span>
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<span class="sd">(https://doi.org/10.1016/j.cpc.2013.10.026)</span>
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<span class="sd">A. Otero-de-la-Roza, M. A. Blanco, A. Martín Pendás and</span>
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<span class="sd">V. Luaña, Comput. Phys. Commun. 180, 157–166 (2009)</span>
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<span class="sd">(http://dx.doi.org/10.1016/j.cpc.2008.07.018)</span>
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<span class="sd">(https://doi.org/10.1016/j.cpc.2008.07.018)</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="kn">import</span> <span class="nn">os</span>

docs/_modules/pymatgen/ext/crystalsai.html

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<span class="sd"> For the details of MEGNet and benchmarks, please refer to the following work:</span>
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<span class="sd"> Chen, C.; Ye, W.; Zuo, Y.; Zheng, C.; Ong, S. P. &lt;i&gt;Graph Networks as a Universal Machine Learning Framework</span>
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<span class="sd"> for Molecules and Crystals.&lt;/i&gt; Chemistry of Materials 2019, acs.chemmater.9b01294.</span>
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<span class="sd"> DOI: &lt;a href=&quot;http://dx.doi.org/10.1021/acs.chemmater.9b01294&quot;&gt;10.1021/acs.chemmater.9b01294&lt;/a&gt;.&lt;/p&gt;</span>
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<span class="sd"> DOI: &lt;a href=&quot;https://doi.org/10.1021/acs.chemmater.9b01294&quot;&gt;10.1021/acs.chemmater.9b01294&lt;/a&gt;.&lt;/p&gt;</span>
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<span class="sd"> &quot;&quot;&quot;</span>
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<span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>

docs/_modules/pymatgen/ext/matproj.html

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<span class="sd"> Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K.</span>
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<span class="sd"> A., &amp; Ong, S. P. (2016). Data Descripter: Surface energies of elemental</span>
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<span class="sd"> crystals. Scientific Data, 3(160080), 1–13.</span>
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<span class="sd"> http://dx.doi.org/10.1038/sdata.2016.80</span>
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<span class="sd"> https://doi.org/10.1038/sdata.2016.80</span>
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<span class="sd"> Args:</span>
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<span class="sd"> material_id (str): Materials Project material_id, e.g. &#39;mp-123&#39;.</span>

docs/index.html

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Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A.
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Persson, Gerbrand Ceder. <em>Python Materials Genomics (pymatgen) : A Robust,
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Open-Source Python Library for Materials Analysis.</em> Computational
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Materials Science, 2013, 68, 314–319. <a class="reference external" href="http://dx.doi.org/10.1016/j.commatsci.2012.10.028">doi:10.1016/j.commatsci.2012.10.028</a></p>
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Materials Science, 2013, 68, 314–319. <a class="reference external" href="https://doi.org/10.1016/j.commatsci.2012.10.028">doi:10.1016/j.commatsci.2012.10.028</a></p>
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</div></blockquote>
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<p>In addition, some of pymatgen’s functionality is based on scientific advances / principles developed by various
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scientists. Please refer to the <a class="reference internal" href="references.html"><span class="doc">references page</span></a> for citation info.</p>

docs/introduction.html

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Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A.
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Persson, Gerbrand Ceder. <em>Python Materials Genomics (pymatgen) : A Robust,
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Open-Source Python Library for Materials Analysis.</em> Computational
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Materials Science, 2013, 68, 314–319. <a class="reference external" href="http://dx.doi.org/10.1016/j.commatsci.2012.10.028">doi:10.1016/j.commatsci.2012.10.028</a></p>
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Materials Science, 2013, 68, 314–319. <a class="reference external" href="https://doi.org/10.1016/j.commatsci.2012.10.028">doi:10.1016/j.commatsci.2012.10.028</a></p>
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</div></blockquote>
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<p>In addition, some of pymatgen’s functionality is based on scientific advances / principles developed by various
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scientists. Please refer to the <a class="reference internal" href="references.html"><span class="doc">references page</span></a> for citation info.</p>

docs/pymatgen.analysis.prototypes.html

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<p>Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).
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The AFLOW library of crystallographic prototypes: part 1.
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Computational Materials Science, 136, S1-S828.
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<a class="reference external" href="http://doi.org/10.1016/j.commatsci.2017.01.017">http://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
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<a class="reference external" href="https://doi.org/10.1016/j.commatsci.2017.01.017">https://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
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<dl class="py class">
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<dt id="pymatgen.analysis.prototypes.AflowPrototypeMatcher">
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<em class="property">class </em><code class="sig-name descname">AflowPrototypeMatcher</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">initial_ltol</span><span class="o">=</span><span class="default_value">0.2</span></em>, <em class="sig-param"><span class="n">initial_stol</span><span class="o">=</span><span class="default_value">0.3</span></em>, <em class="sig-param"><span class="n">initial_angle_tol</span><span class="o">=</span><span class="default_value">5</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2022.0.15/pymatgen/core/../analysis/prototypes.py#L28-L113"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher" title="Permalink to this definition"></a></dt>
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<p>Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).
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The AFLOW library of crystallographic prototypes: part 1.
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Computational Materials Science, 136, S1-S828.
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<a class="reference external" href="http://doi.org/10.1016/j.commatsci.2017.01.017">http://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
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<a class="reference external" href="https://doi.org/10.1016/j.commatsci.2017.01.017">https://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
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<p>Tolerances as defined in StructureMatcher. Tolerances will be
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gradually decreased until only a single match is found (if possible).</p>
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<dl class="field-list simple">
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Hanson, R. M., Hart, G., &amp; Curtarolo, S. (2017).
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The AFLOW library of crystallographic prototypes: part 1.
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Computational Materials Science, 136, S1-S828.
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<a class="reference external" href="http://doi.org/10.1016/j.commatsci.2017.01.017">http://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
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<a class="reference external" href="https://doi.org/10.1016/j.commatsci.2017.01.017">https://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
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<dl class="field-list simple">
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<dt class="field-odd">Parameters</dt>
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<dd class="field-odd"><p><strong>structure</strong> – structure to match</p>

docs/pymatgen.analysis.quasiharmonic.html

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be used to compute thermal properties.</p>
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<p>See the following papers for more info:</p>
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<blockquote>
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<div><p><a class="reference external" href="http://doi.org/10.1016/j.comphy.2003.12.001">http://doi.org/10.1016/j.comphy.2003.12.001</a> (2004)
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<a class="reference external" href="http://doi.org/10.1103/PhysRevB.90.174107">http://doi.org/10.1103/PhysRevB.90.174107</a> (2014)</p>
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<div><p><a class="reference external" href="https://doi.org/10.1016/j.comphy.2003.12.001">https://doi.org/10.1016/j.comphy.2003.12.001</a> (2004)
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<a class="reference external" href="https://doi.org/10.1103/PhysRevB.90.174107">https://doi.org/10.1103/PhysRevB.90.174107</a> (2014)</p>
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</div></blockquote>
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<dl class="py class">
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<dt id="pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox">

docs/pymatgen.analysis.solar.slme.html

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<a class="reference external" href="https://github.com/usnistgov/jarvis">https://github.com/usnistgov/jarvis</a></p>
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<dl class="simple">
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<dt>References: 1) <a class="reference external" href="https://doi.org/10.1021/acs.chemmater.9b02166">https://doi.org/10.1021/acs.chemmater.9b02166</a> &amp;</dt><dd><ol class="arabic simple" start="2">
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<li><p><a class="reference external" href="http://dx.doi.org/10.1103/PhysRevLett.108.068701">http://dx.doi.org/10.1103/PhysRevLett.108.068701</a></p></li>
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<li><p><a class="reference external" href="https://doi.org/10.1103/PhysRevLett.108.068701">https://doi.org/10.1103/PhysRevLett.108.068701</a></p></li>
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</ol>
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</dd>
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</dl>

docs/pymatgen.command_line.critic2_caller.html

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<p>If you use this module, please cite the following:</p>
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<p>A. Otero-de-la-Roza, E. R. Johnson and V. Luaña,
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Comput. Phys. Commun. 185, 1007-1018 (2014)
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(<a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2013.10.026">http://dx.doi.org/10.1016/j.cpc.2013.10.026</a>)</p>
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(<a class="reference external" href="https://doi.org/10.1016/j.cpc.2013.10.026">https://doi.org/10.1016/j.cpc.2013.10.026</a>)</p>
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<p>A. Otero-de-la-Roza, M. A. Blanco, A. Martín Pendás and
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V. Luaña, Comput. Phys. Commun. 180, 157–166 (2009)
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(<a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2008.07.018">http://dx.doi.org/10.1016/j.cpc.2008.07.018</a>)</p>
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(<a class="reference external" href="https://doi.org/10.1016/j.cpc.2008.07.018">https://doi.org/10.1016/j.cpc.2008.07.018</a>)</p>
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<dl class="py class">
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<dt id="pymatgen.command_line.critic2_caller.Critic2Analysis">
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<em class="property">class </em><code class="sig-name descname">Critic2Analysis</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">stdout</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">stderr</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">cpreport</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">yt</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">zpsp</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2022.0.15/pymatgen/core/../command_line/critic2_caller.py#L400-L904"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis" title="Permalink to this definition"></a></dt>

docs/pymatgen.ext.crystalsai.html

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<div><blockquote>
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<div><p>for Molecules and Crystals.&lt;/i&gt; Chemistry of Materials 2019, acs.chemmater.9b01294.</p>
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</div></blockquote>
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<p>DOI: &lt;a href=”<a class="reference external" href="http://dx.doi.org/10.1021/acs.chemmater.9b01294">http://dx.doi.org/10.1021/acs.chemmater.9b01294</a>”&gt;10.1021/acs.chemmater.9b01294&lt;/a&gt;.&lt;/p&gt;</p>
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<p>DOI: &lt;a href=”<a class="reference external" href="https://doi.org/10.1021/acs.chemmater.9b01294">https://doi.org/10.1021/acs.chemmater.9b01294</a>”&gt;10.1021/acs.chemmater.9b01294&lt;/a&gt;.&lt;/p&gt;</p>
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</div></blockquote>
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<p>Init for Rester.</p>
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<dl class="py method">

docs/pymatgen.ext.matproj.html

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<p>Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K.
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A., &amp; Ong, S. P. (2016). Data Descripter: Surface energies of elemental
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crystals. Scientific Data, 3(160080), 1–13.
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<a class="reference external" href="http://dx.doi.org/10.1038/sdata.2016.80">http://dx.doi.org/10.1038/sdata.2016.80</a></p>
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<a class="reference external" href="https://doi.org/10.1038/sdata.2016.80">https://doi.org/10.1038/sdata.2016.80</a></p>
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<dl class="field-list simple">
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<dt class="field-odd">Parameters</dt>
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<dd class="field-odd"><ul class="simple">

docs/references.html

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Algorithms and tools for high-throughput geometry- based analysis of
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crystalline porous materials, Microporous and Mesoporous Materials,
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149 (2012) 134-141, `doi:10.1016/j.micromeso.2011.08.020
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&lt;http://dx.doi.org/10.1016/j.micromeso.2011.08.020&gt;`_.
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&lt;https://doi.org/10.1016/j.micromeso.2011.08.020&gt;`_.
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R.L. Martin, B. Smit, and M. Haranczyk, Addressing challenges of
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identifying geometrically diverse sets of crystalline porous materials,
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J. Chem. Information and Modelling, `doi:10.1021/ci200386x
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&lt;http://dx.doi.org/10.1021/ci200386x&gt;`_.
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&lt;https://doi.org/10.1021/ci200386x&gt;`_.
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</pre></div>
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</div>

docs_rst/introduction.rst

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Persson, Gerbrand Ceder. *Python Materials Genomics (pymatgen) : A Robust,
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Open-Source Python Library for Materials Analysis.* Computational
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Materials Science, 2013, 68, 314–319. `doi:10.1016/j.commatsci.2012.10.028
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<http://dx.doi.org/10.1016/j.commatsci.2012.10.028>`_
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<https://doi.org/10.1016/j.commatsci.2012.10.028>`_
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In addition, some of pymatgen's functionality is based on scientific advances / principles developed by various
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scientists. Please refer to the :doc:`references page </references>` for citation info.

docs_rst/references.rst

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Algorithms and tools for high-throughput geometry- based analysis of
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crystalline porous materials, Microporous and Mesoporous Materials,
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149 (2012) 134-141, `doi:10.1016/j.micromeso.2011.08.020
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<http://dx.doi.org/10.1016/j.micromeso.2011.08.020>`_.
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<https://doi.org/10.1016/j.micromeso.2011.08.020>`_.
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R.L. Martin, B. Smit, and M. Haranczyk, Addressing challenges of
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identifying geometrically diverse sets of crystalline porous materials,
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J. Chem. Information and Modelling, `doi:10.1021/ci200386x
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<http://dx.doi.org/10.1021/ci200386x>`_.
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<https://doi.org/10.1021/ci200386x>`_.

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