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<div class="section" id="module-pymatgen.symmetry.groups">
<span id="pymatgen-symmetry-groups-module"></span><h1>pymatgen.symmetry.groups module<a class="headerlink" href="#module-pymatgen.symmetry.groups" title="Permalink to this headline">¶</a></h1>
<p>Defines SymmetryGroup parent class and PointGroup and SpaceGroup classes.
Shyue Ping Ong thanks Marc De Graef for his generous sharing of his
SpaceGroup data as published in his textbook “Structure of Materials”.</p>
<dl class="py class">
<dt id="pymatgen.symmetry.groups.PointGroup">
<em class="property">class </em><code class="sig-name descname">PointGroup</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">*</span><span class="n">args</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py#L96-L170"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.groups.PointGroup" title="pymatgen.symmetry.groups.PointGroup"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.symmetry.groups.PointGroup</span></code></a></p>
<p>Class representing a Point Group, with generators and symmetry operations.</p>
<dl class="py attribute">
<dt id="pymatgen.symmetry.groups.PointGroup.symbol">
<code class="sig-name descname">symbol</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Full International or Hermann-Mauguin Symbol.</p>
</dd></dl>
<dl class="py attribute">
<dt id="pymatgen.symmetry.groups.PointGroup.generators">
<code class="sig-name descname">generators</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.generators" title="Permalink to this definition">¶</a></dt>
<dd><p>List of generator matrices. Note that 3x3 matrices are used for Point
Groups.</p>
</dd></dl>
<dl class="py attribute">
<dt id="pymatgen.symmetry.groups.PointGroup.symmetry_ops">
<code class="sig-name descname">symmetry_ops</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symmetry_ops" title="Permalink to this definition">¶</a></dt>
<dd><p>Full set of symmetry operations as matrices.</p>
</dd></dl>
<p>Pass through…
:param args:
:param kwargs:
:return:</p>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.symmetry.groups.SpaceGroup">
<em class="property">class </em><code class="sig-name descname">SpaceGroup</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">*</span><span class="n">args</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py#L174-L529"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.groups.SpaceGroup" title="pymatgen.symmetry.groups.SpaceGroup"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.symmetry.groups.SpaceGroup</span></code></a></p>
<p>Class representing a SpaceGroup.</p>
<dl class="py attribute">
<dt id="pymatgen.symmetry.groups.SpaceGroup.symbol">
<code class="sig-name descname">symbol</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.symbol" title="Permalink to this definition">¶</a></dt>
<dd><p>Full International or Hermann-Mauguin Symbol.</p>
</dd></dl>
<dl class="py attribute">
<dt id="pymatgen.symmetry.groups.SpaceGroup.int_number">
<code class="sig-name descname">int_number</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.int_number" title="Permalink to this definition">¶</a></dt>
<dd><p>International number</p>
</dd></dl>
<dl class="py attribute">
<dt id="pymatgen.symmetry.groups.SpaceGroup.generators">
<code class="sig-name descname">generators</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.generators" title="Permalink to this definition">¶</a></dt>
<dd><p>List of generator matrices. Note that 4x4 matrices are used for Space
Groups.</p>
</dd></dl>
<dl class="py attribute">
<dt id="pymatgen.symmetry.groups.SpaceGroup.order">
<code class="sig-name descname">order</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.order" title="Permalink to this definition">¶</a></dt>
<dd><p>Order of Space Group</p>
</dd></dl>
<p>Pass through…
:param args:
:param kwargs:
:return:</p>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.symmetry.groups.SymmetryGroup">
<em class="property">class </em><code class="sig-name descname">SymmetryGroup</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py#L35-L92"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">collections.abc.Sequence</span></code></p>
<p>Abstract class representation a symmetry group.</p>
<dl class="py method">
<dt id="pymatgen.symmetry.groups.SymmetryGroup.is_subgroup">
<code class="sig-name descname">is_subgroup</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">supergroup</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py#L63-L76"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_subgroup" title="Permalink to this definition">¶</a></dt>
<dd><p>True if this group is a subgroup of the supplied group.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>supergroup</strong> (<a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><em>SymmetryGroup</em></a>) – Supergroup to test.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>True if this group is a subgroup of the supplied group.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.symmetry.groups.SymmetryGroup.is_supergroup">
<code class="sig-name descname">is_supergroup</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">subgroup</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py#L78-L92"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_supergroup" title="Permalink to this definition">¶</a></dt>
<dd><p>True if this group is a supergroup of the supplied group.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>subgroup</strong> (<a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><em>SymmetryGroup</em></a>) – Subgroup to test.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>True if this group is a supergroup of the supplied group.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops">
<em class="property">abstract property </em><code class="sig-name descname">symmetry_ops</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops" title="Permalink to this definition">¶</a></dt>
<dd><p>List of symmetry operations</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>return</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.symmetry.groups.in_array_list">
<code class="sig-name descname">in_array_list</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">array_list</span></em>, <em class="sig-param"><span class="n">a</span></em>, <em class="sig-param"><span class="n">tol</span><span class="o">=</span><span class="default_value">1e-05</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py#L561-L581"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.in_array_list" title="Permalink to this definition">¶</a></dt>
<dd><p>Extremely efficient nd-array comparison using numpy’s broadcasting. This
function checks if a particular array a, is present in a list of arrays.
It works for arrays of any size, e.g., even matrix searches.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>array_list</strong> (<em>[</em><em>array</em><em>]</em>) – A list of arrays to compare to.</p></li>
<li><p><strong>a</strong> (<em>array</em>) – The test array for comparison.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – The tolerance. Defaults to 1e-5. If 0, an exact match is
done.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>(bool)</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt id="pymatgen.symmetry.groups.sg_symbol_from_int_number">
<code class="sig-name descname">sg_symbol_from_int_number</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">int_number</span></em>, <em class="sig-param"><span class="n">hexagonal</span><span class="o">=</span><span class="default_value">True</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/symmetry/groups.py#L532-L558"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.symmetry.groups.sg_symbol_from_int_number" title="Permalink to this definition">¶</a></dt>
<dd><p>Obtains a SpaceGroup name from its international number.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>int_number</strong> (<em>int</em>) – International number.</p></li>
<li><p><strong>hexagonal</strong> (<em>bool</em>) – For rhombohedral groups, whether to return the
hexagonal setting (default) or rhombohedral setting.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>(str) Spacegroup symbol</p>
</dd>
</dl>
</dd></dl>
</div>
</div>
</div>
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