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<section id="module-pymatgen.analysis.thermochemistry">
<span id="pymatgen-analysis-thermochemistry-module"></span><h1>pymatgen.analysis.thermochemistry module<a class="headerlink" href="#module-pymatgen.analysis.thermochemistry" title="Permalink to this heading"></a></h1>
<p>A module to perform experimental thermochemical data analysis.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.thermochemistry.ThermoData">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermoData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpdname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phaseinfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formula</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(298,</span> <span class="pre">298)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/thermochemistry.py#L20-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData" 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>A object container for an experimental Thermochemical Data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>data_type</strong> – The thermochemical data type. Should be one of the
following: fH - Formation enthalpy, S - Entropy,
A, B, C, D, E, F, G, H - variables for use in the various
equations for generating formation enthalpies or Cp at
various temperatures.</p></li>
<li><p><strong>cpdname</strong> (<em>str</em>) – A name for the compound. For example, hematite for
Fe2O3.</p></li>
<li><p><strong>phaseinfo</strong> (<em>str</em>) – Denoting the phase. For example, “solid”, “liquid”,
“gas” or “tetragonal”.</p></li>
<li><p><strong>formula</strong> (<em>str</em>) – A proper string formula, e.g., Fe2O3</p></li>
<li><p><strong>value</strong> (<em>float</em>) – The value of the data.</p></li>
<li><p><strong>ref</strong> (<em>str</em>) – A reference, if any, for the data.</p></li>
<li><p><strong>method</strong> (<em>str</em>) – The method by which the data was determined,
if available.</p></li>
<li><p><strong>temp_range</strong> (<em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – Temperature range of validity for the
data in Kelvin. Defaults to 298 K only.</p></li>
<li><p><strong>uncertainty</strong> (<em>float</em>) – An uncertainty for the data, if available.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.thermochemistry.ThermoData.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/thermochemistry.py#L91-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.as_dict" title="Permalink to this definition"></a></dt>
<dd><p>Returns: MSONable dict</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.thermochemistry.ThermoData.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../analysis/thermochemistry.py#L70-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.from_dict" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – Dict representation</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ThermoData</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
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