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<title>pymatgen.io.xyz module — pymatgen 2019.5.1 documentation</title>
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<div class="section" id="module-pymatgen.io.xyz">
<span id="pymatgen-io-xyz-module"></span><h1>pymatgen.io.xyz module<a class="headerlink" href="#module-pymatgen.io.xyz" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.io.xyz.XYZ">
<em class="property">class </em><code class="descname">XYZ</code><span class="sig-paren">(</span><em>mol</em>, <em>coord_precision=6</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/xyz.html#XYZ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ" 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>Basic class for importing and exporting Molecules or Structures in XYZ
format.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>mol</strong> – Input molecule or list of molecules</p>
</dd>
</dl>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>Exporting periodic structures in the XYZ format will lose information
about the periodicity. Essentially, only cartesian coordinates are
written in this format and no information is retained about the
lattice.</p>
</div>
<dl class="attribute">
<dt id="pymatgen.io.xyz.XYZ.all_molecules">
<code class="descname">all_molecules</code><a class="headerlink" href="#pymatgen.io.xyz.XYZ.all_molecules" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns all the frames of molecule associated with this XYZ.</p>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.xyz.XYZ.from_file">
<em class="property">static </em><code class="descname">from_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/xyz.html#XYZ.from_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Creates XYZ object from a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> – XYZ filename</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>XYZ object</p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.xyz.XYZ.from_string">
<em class="property">static </em><code class="descname">from_string</code><span class="sig-paren">(</span><em>contents</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/xyz.html#XYZ.from_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Creates XYZ object from a string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>contents</strong> – String representing an XYZ file.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>XYZ object</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.xyz.XYZ.molecule">
<code class="descname">molecule</code><a class="headerlink" href="#pymatgen.io.xyz.XYZ.molecule" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns molecule associated with this XYZ. In case multiple frame
XYZ, returns the last frame.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.xyz.XYZ.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/xyz.html#XYZ.write_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.write_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Writes XYZ to file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> – File name of output file.</p>
</dd>
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