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<div class="section" id="module-pymatgen.analysis.chemenv.coordination_environments.coordination_geometries">
<span id="pymatgen-analysis-chemenv-coordination-environments-coordination-geometries-module"></span><h1>pymatgen.analysis.chemenv.coordination_environments.coordination_geometries module<a class="headerlink" href="#module-pymatgen.analysis.chemenv.coordination_environments.coordination_geometries" title="Permalink to this headline">¶</a></h1>
<p>This module contains the class describing the coordination geometries that can exist in a given structure. These
“model” coordination geometries are described in the following articles :</p>
<blockquote>
<div><ul class="simple">
<li><p>Pure Appl. Chem., Vol. 79, No. 10, pp. 1779–1799, 2007.</p></li>
<li><p>Acta Cryst. A, Vol. 46, No. 1, pp. 1–11, 1990.</p></li>
</ul>
</div></blockquote>
<p>The module also contains descriptors of part of these geometries (plane of separation, …) that are used in the
identification algorithms.</p>
<dl class="class">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm">
<em class="property">class </em><code class="descname">AbstractChemenvAlgorithm</code><span class="sig-paren">(</span><em>algorithm_type</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AbstractChemenvAlgorithm"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Class used to define a Chemenv strategy for the neighbors and coordination environment to be applied to a
StructureEnvironments object</p>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.algorithm_type">
<code class="descname">algorithm_type</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.algorithm_type" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AbstractChemenvAlgorithm.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of the algorithm</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries">
<em class="property">class </em><code class="descname">AllCoordinationGeometries</code><span class="sig-paren">(</span><em>permutations_safe_override=False</em>, <em>only_symbols=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
<p>Class used to store all the reference “coordination geometries” (list with instances of the CoordinationGeometry
classes)</p>
<p>Initializes the list of Coordination Geometries
:param permutations_safe_override:
:param only_symbols:</p>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometries">
<code class="descname">get_geometries</code><span class="sig-paren">(</span><em>coordination=None</em>, <em>returned='cg'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.get_geometries"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometries" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a list of coordination geometries with the given coordination number.
:param coordination: The coordination number of which the list of coordination geometries are returned.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUCr_symbol">
<code class="descname">get_geometry_from_IUCr_symbol</code><span class="sig-paren">(</span><em>IUCr_symbol</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.get_geometry_from_IUCr_symbol"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUCr_symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the coordination geometry of the given IUCr symbol.
:param IUCr_symbol: The IUCr symbol of the coordination geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUPAC_symbol">
<code class="descname">get_geometry_from_IUPAC_symbol</code><span class="sig-paren">(</span><em>IUPAC_symbol</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.get_geometry_from_IUPAC_symbol"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUPAC_symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the coordination geometry of the given IUPAC symbol.
:param IUPAC_symbol: The IUPAC symbol of the coordination geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_mp_symbol">
<code class="descname">get_geometry_from_mp_symbol</code><span class="sig-paren">(</span><em>mp_symbol</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.get_geometry_from_mp_symbol"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_mp_symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the coordination geometry of the given mp_symbol.
:param mp_symbol: The mp_symbol of the coordination geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_name">
<code class="descname">get_geometry_from_name</code><span class="sig-paren">(</span><em>name</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.get_geometry_from_name"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_name" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the coordination geometry of the given name.
:param name: The name of the coordination geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_implemented_geometries">
<code class="descname">get_implemented_geometries</code><span class="sig-paren">(</span><em>coordination=None</em>, <em>returned='cg'</em>, <em>include_deactivated=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.get_implemented_geometries"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_implemented_geometries" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a list of the implemented coordination geometries with the given coordination number.
:param coordination: The coordination number of which the list of implemented coordination geometries
are returned.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_not_implemented_geometries">
<code class="descname">get_not_implemented_geometries</code><span class="sig-paren">(</span><em>coordination=None</em>, <em>returned='mp_symbol'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.get_not_implemented_geometries"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_not_implemented_geometries" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a list of the implemented coordination geometries with the given coordination number.
:param coordination: The coordination number of which the list of implemented coordination geometries
are returned.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_cn_mapping">
<code class="descname">get_symbol_cn_mapping</code><span class="sig-paren">(</span><em>coordination=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.get_symbol_cn_mapping"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_cn_mapping" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_name_mapping">
<code class="descname">get_symbol_name_mapping</code><span class="sig-paren">(</span><em>coordination=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.get_symbol_name_mapping"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_name_mapping" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.is_a_valid_coordination_geometry">
<code class="descname">is_a_valid_coordination_geometry</code><span class="sig-paren">(</span><em>mp_symbol=None</em>, <em>IUPAC_symbol=None</em>, <em>IUCr_symbol=None</em>, <em>name=None</em>, <em>cn=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.is_a_valid_coordination_geometry"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.is_a_valid_coordination_geometry" title="Permalink to this definition">¶</a></dt>
<dd><p>Checks whether a given coordination geometry is valid (exists) and whether the parameters are coherent with
each other.
:param IUPAC_symbol:
:param IUCr_symbol:
:param name:
:param cn:
:param mp_symbol: The mp_symbol of the coordination geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.pretty_print">
<code class="descname">pretty_print</code><span class="sig-paren">(</span><em>type='implemented_geometries'</em>, <em>maxcn=8</em>, <em>additional_info=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#AllCoordinationGeometries.pretty_print"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.pretty_print" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry">
<em class="property">class </em><code class="descname">CoordinationGeometry</code><span class="sig-paren">(</span><em>mp_symbol</em>, <em>name</em>, <em>alternative_names=None</em>, <em>IUPAC_symbol=None</em>, <em>IUCr_symbol=None</em>, <em>coordination=None</em>, <em>central_site=array([0.</em>, <em>0.</em>, <em>0.])</em>, <em>points=None</em>, <em>solid_angles=None</em>, <em>permutations_safe_override=False</em>, <em>plane_ordering_override=True</em>, <em>deactivate=False</em>, <em>faces=None</em>, <em>edges=None</em>, <em>plane_safe_permutations=False</em>, <em>algorithms=None</em>, <em>equivalent_indices=None</em>, <em>neighbors_sets_hints=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" 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>Class used to store the ideal representation of a chemical environment or “coordination geometry”</p>
<p>Initializes one “coordination geometry” according to [Pure Appl. Chem., Vol. 79, No. 10, pp. 1779–1799, 2007]
and [Acta Cryst. A, Vol. 46, No. 1, pp. 1–11, 1990].
:param mp_symbol: Symbol used internally for the coordination geometry.
:param name: Name of the coordination geometry.
:param alternative_names: Alternative names for this coordination geometry.
:param IUPAC_symbol: The IUPAC symbol of this coordination geometry.
:param IUCr_symbol: The IUCr symbol of this coordination geometry.
:param coordination: The coordination number of this coordination geometry (number of neighboring atoms).
:param central_site: The coordinates of the central site of this coordination geometry.
:param points: The list of the coordinates of all the points of this coordination geometry.
:param separation_planes: List of separation facets to help set up the permutations
:param permutation_safe_override: Computes all the permutations if set to True (overrides the plane separation
algorithms or any other algorithm, for testing purposes)
:param plane_ordering_override: Computes all the permutations of the plane separation algorithm if set to False
otherwise, uses the anticlockwise ordering of the separation facets (for testing purposes)
:param deactivate: deactivates this coordination geometry in the search
:param faces : list of the faces with their vertices given in a clockwise or anticlockwise order, for drawing
purposes
:param : list of edges, for drawing purposes</p>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO">
<code class="descname">CSM_SKIP_SEPARATION_PLANE_ALGO</code><em class="property"> = 10.0</em><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol">
<code class="descname">IUCr_symbol</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the IUCr symbol of this coordination geometry.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol_str">
<code class="descname">IUCr_symbol_str</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol_str" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a string representation of the IUCr symbol of this coordination geometry.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol">
<code class="descname">IUPAC_symbol</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the IUPAC symbol of this coordination geometry.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol_str">
<code class="descname">IUPAC_symbol_str</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol_str" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a string representation of the IUPAC symbol of this coordination geometry.</p>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints">
<em class="property">class </em><code class="descname">NeighborsSetsHints</code><span class="sig-paren">(</span><em>hints_type</em>, <em>options</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.NeighborsSetsHints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints" 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>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES">
<code class="descname">ALLOWED_HINTS_TYPES</code><em class="property"> = ['single_cap', 'double_cap', 'triple_cap']</em><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.NeighborsSetsHints.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.as_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.double_cap_hints">
<code class="descname">double_cap_hints</code><span class="sig-paren">(</span><em>hints_info</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.NeighborsSetsHints.double_cap_hints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.double_cap_hints" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="classmethod">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>dd</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.NeighborsSetsHints.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.from_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.hints">
<code class="descname">hints</code><span class="sig-paren">(</span><em>hints_info</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.NeighborsSetsHints.hints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.hints" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.single_cap_hints">
<code class="descname">single_cap_hints</code><span class="sig-paren">(</span><em>hints_info</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.NeighborsSetsHints.single_cap_hints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.single_cap_hints" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.triple_cap_hints">
<code class="descname">triple_cap_hints</code><span class="sig-paren">(</span><em>hints_info</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.NeighborsSetsHints.triple_cap_hints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.triple_cap_hints" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.algorithms">
<code class="descname">algorithms</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.algorithms" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the list of algorithms that are used to identify this coordination geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.as_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ce_symbol">
<code class="descname">ce_symbol</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ce_symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the symbol of this coordination geometry.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.coordination_number">
<code class="descname">coordination_number</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.coordination_number" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the coordination number of this coordination geometry.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.csm_skip_algo">
<code class="descname">csm_skip_algo</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.csm_skip_algo" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.distfactor_max">
<code class="descname">distfactor_max</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.distfactor_max" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.edges">
<code class="descname">edges</code><span class="sig-paren">(</span><em>sites</em>, <em>permutation=None</em>, <em>input='sites'</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.edges"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.edges" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the list of edges of this coordination geometry. Each edge is given as a
list of its end vertices coordinates.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.faces">
<code class="descname">faces</code><span class="sig-paren">(</span><em>sites</em>, <em>permutation=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.faces"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.faces" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the list of faces of this coordination geometry. Each face is given as a
list of its vertices coordinates.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>dd</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.from_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_central_site">
<code class="descname">get_central_site</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.get_central_site"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_central_site" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the central site of this coordination geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_coordination_number">
<code class="descname">get_coordination_number</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.get_coordination_number"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_coordination_number" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the coordination number of this coordination geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_name">
<code class="descname">get_name</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.get_name"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_name" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the name of this coordination geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_pmeshes">
<code class="descname">get_pmeshes</code><span class="sig-paren">(</span><em>sites</em>, <em>permutation=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.get_pmeshes"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_pmeshes" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the pmesh strings used for jmol to show this geometry.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.is_implemented">
<code class="descname">is_implemented</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.is_implemented"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.is_implemented" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns True if this coordination geometry is implemented.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.mp_symbol">
<code class="descname">mp_symbol</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.mp_symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the MP symbol of this coordination geometry.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.number_of_permutations">
<code class="descname">number_of_permutations</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.number_of_permutations" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the number of permutations of this coordination geometry.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.pauling_stability_ratio">
<code class="descname">pauling_stability_ratio</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.pauling_stability_ratio" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the theoretical Pauling stability ratio (rC/rA) for this environment.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ref_permutation">
<code class="descname">ref_permutation</code><span class="sig-paren">(</span><em>permutation</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.ref_permutation"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ref_permutation" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.set_permutations_safe_override">
<code class="descname">set_permutations_safe_override</code><span class="sig-paren">(</span><em>permutations_safe_override</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.set_permutations_safe_override"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.set_permutations_safe_override" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.solid_angles">
<code class="descname">solid_angles</code><span class="sig-paren">(</span><em>permutation=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#CoordinationGeometry.solid_angles"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.solid_angles" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the list of “perfect” solid angles Each edge is given as a
list of its end vertices coordinates.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm">
<em class="property">class </em><code class="descname">ExplicitPermutationsAlgorithm</code><span class="sig-paren">(</span><em>permutations</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#ExplicitPermutationsAlgorithm"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm</span></code></a></p>
<p>Initializes a separation plane for a given perfect coordination geometry</p>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.as_dict">
<code class="descname">as_dict</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of the algorithm</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>dd</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#ExplicitPermutationsAlgorithm.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.from_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.permutations">
<code class="descname">permutations</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.permutations" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane">
<em class="property">class </em><code class="descname">SeparationPlane</code><span class="sig-paren">(</span><em>plane_points</em>, <em>mirror_plane=False</em>, <em>ordered_plane=False</em>, <em>point_groups=None</em>, <em>ordered_point_groups=None</em>, <em>point_groups_permutations=None</em>, <em>explicit_permutations=None</em>, <em>minimum_number_of_points=None</em>, <em>explicit_optimized_permutations=None</em>, <em>multiplicity=None</em>, <em>other_plane_points=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#SeparationPlane"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm</span></code></a></p>
<p>Initializes a separation plane for a given perfect coordination geometry</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>mirror_plane</strong> – True if the separation plane is a mirror plane, in which case there is a correspondence</p>
</dd>
</dl>
<p>of the points in each point_group (can reduce the number of permutations)
:param ordered_plane : True if the order of the points in the plane can be taken into account to reduce the
number of permutations
:param plane_points: Indices of the points that are in the plane in the perfect structure (and should be
found in the defective one as well)
:param point_groups: The two groups of points separated by the plane
:param plane_type: can be “MIRROR”, if the plane is a mirror plane going through the central site,</p>
<blockquote>
<div><p>‘BASAL_THROUGH_CENTER’, if the plane is a basal plane (no point on the “left” side) going through the central
site, ‘BASAL’, if the is a basal plane not going through the central site, ‘UNEQUILIBRATED_THROUGH_CENTER’, if
the plane cuts the geometry in two groups of points with different numbers of points on each side, and is going
through the centre, ‘UNEQUILIBRATED’, if the plane cuts the geometry in two groups of points with different
numbers of points on each side, and is not going through the centre, ‘EQUILIBRATED_THROUGH_CENTER’, if the
plane cuts the geometry in two groups of points of the same size, is going through the centre but is not a
mirror plane, ‘EQUILIBRATED’, if the plane cuts the geometry in two groups of points of the same size, is not
going through the centre but is not a mirror plane.</p>
</div></blockquote>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.argsorted_ref_separation_perm">
<code class="descname">argsorted_ref_separation_perm</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.argsorted_ref_separation_perm" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.as_dict">
<code class="descname">as_dict</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of the algorithm</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>dd</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#SeparationPlane.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.from_dict" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.inv_ordered_indices">
<code class="descname">inv_ordered_indices</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.inv_ordered_indices" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ordered_indices">
<code class="descname">ordered_indices</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ordered_indices" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.permutations">
<code class="descname">permutations</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.permutations" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ref_separation_perm">
<code class="descname">ref_separation_perm</code><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ref_separation_perm" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.safe_separation_permutations">
<code class="descname">safe_separation_permutations</code><span class="sig-paren">(</span><em>ordered_plane=False</em>, <em>ordered_point_groups=None</em>, <em>add_opposite=False</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.html#SeparationPlane.safe_separation_permutations"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.safe_separation_permutations" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
</dd></dl>
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