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<div class="section" id="module-pymatgen.analysis.prototypes">
<span id="pymatgen-analysis-prototypes-module"></span><h1>pymatgen.analysis.prototypes module<a class="headerlink" href="#module-pymatgen.analysis.prototypes" title="Permalink to this headline">¶</a></h1>
<p>This module is intended to match crystal structures against known crystallographic “prototype”
structures.</p>
<p>In this module, the AflowPrototypeMatcher uses the AFLOW LIBRARY OF CRYSTALLOGRAPHIC PROTOTYPES.
If using this particular class, please cite their publication appropriately:</p>
<p>Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo, S. (2017).
The AFLOW library of crystallographic prototypes: part 1.
Computational Materials Science, 136, S1-S828.
<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>
<dl class="py class">
<dt id="pymatgen.analysis.prototypes.AflowPrototypeMatcher">
<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/v2021.1.28/pymatgen/analysis/prototypes.py#L30-L116"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>This class will match structures to their crystal prototypes, and will
attempt to group species together to match structures derived from
prototypes (e.g. an A_xB_1-x_C from a binary prototype), and will
give these the names the “-like” suffix.</p>
<p>This class uses data from the AFLOW LIBRARY OF CRYSTALLOGRAPHIC PROTOTYPES.
If using this class, please cite their publication appropriately:</p>
<p>Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., & Curtarolo, S. (2017).
The AFLOW library of crystallographic prototypes: part 1.
Computational Materials Science, 136, S1-S828.
<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>
<p>Tolerances as defined in StructureMatcher. Tolerances will be
gradually decreased until only a single match is found (if possible).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>initial_ltol</strong> – fractional length tolerance</p></li>
<li><p><strong>initial_stol</strong> – site tolerance</p></li>
<li><p><strong>initial_angle_tol</strong> – angle tolerance</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes">
<code class="sig-name descname">get_prototypes</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/prototypes.py#L86-L116"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes" title="Permalink to this definition">¶</a></dt>
<dd><p>Get prototype(s) structures for a given
input structure. If you use this method in
your work, please cite the appropriate
AFLOW publication:</p>
<p>Mehl, M. J., Hicks, D., Toher, C., Levy, O.,
Hanson, R. M., Hart, G., & Curtarolo, S. (2017).
The AFLOW library of crystallographic prototypes: part 1.
Computational Materials Science, 136, S1-S828.
<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>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>structure</strong> – structure to match</p>
</dd>
</dl>
<p>Returns (list): A list of dicts with keys
‘snl’ for the matched prototype and ‘tags’,
a dict of tags (‘mineral’, ‘strukturbericht’
and ‘aflow’) of that prototype. This should
be a list containing just a single entry,
but it is possible a material can match
multiple prototypes.</p>
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